FN Thomson Reuters Web of Science™ VR 1.0 PT J AU Smoot, GF Debono, I AF Smoot, George F. Debono, Ivan TI 21 cm intensity mapping with the Five hundred metre Aperture Spherical Telescope SO ASTRONOMY & ASTROPHYSICS LA English DT Article DE methods: observational; inflation; radio continuum: galaxies ID RADIO-CONTINUUM EMISSION; ABSOLUTE SKY BRIGHTNESS; PROBE WMAP OBSERVATIONS; BEAM PATTERNS; 408 MHZ; MICROWAVE; MAPS; FLUCTUATIONS; FOREGROUNDS; RADIATION AB This paper describes a programme to map large-scale cosmic structures on the largest possible scales by using the Five hundred metre Aperture Spherical Telescope (FAST) to make a 21 cm (red-shifted) intensity map of the sky for the range 0.5 < z < 2.5. The goal is to map to the angular and spectral resolution of FAST a large swath of the sky by simple drift scans with a transverse set of beams. This approach would be complementary to galaxy surveys and could be completed before the Square Kilometre Array (SKA) could begin a more detailed and precise effort. The science would be to measure the large-scale structure on the size of the baryon acoustic oscillations and larger scale, and the results would be complementary to its contemporary observations and significant. The survey would be uniquely sensitive to the potential very large-scale features from inflation at the Grand Unified Theory (GUT) scale and complementary to observations of the cosmic microwave background. C1 [Smoot, George F.; Debono, Ivan] Univ Paris Diderot, CNRS IN2P3, Paris Ctr Cosmol Phys,Astroparticule & Cosmol, AstroParticule & Cosmol,APC,CEA,Irfu Observ Paris, 10 Rue Alice Domon & Leonie Duquet, F-75205 Paris 13, France. [Smoot, George F.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Smoot, George F.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Smoot, George F.] Hong Kong Univ Sci & Technol, Kowloon, Hong Kong, Peoples R China. RP Smoot, GF (reprint author), Univ Paris Diderot, CNRS IN2P3, Paris Ctr Cosmol Phys,Astroparticule & Cosmol, AstroParticule & Cosmol,APC,CEA,Irfu Observ Paris, 10 Rue Alice Domon & Leonie Duquet, F-75205 Paris 13, France.; Smoot, GF (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.; Smoot, GF (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.; Smoot, GF (reprint author), Hong Kong Univ Sci & Technol, Kowloon, Hong Kong, Peoples R China. EM gfsmoot@lbl.gov; ivan.debono@apc.univ-paris7.fr FU UnivEarthS Labex programme at Universite Sorbonne Paris Cite [ANR-10-LABX-0023, ANR-11-IDEX-0005-02]; REACH HIGH Scholars Programme - Post-Doctoral Grants; European Union, Operational Programme II - Cohesion Policy; Chaire d'Excellence Universite Sorbonne Paris Cite FX G.F.S. acknowledges support through his Chaire d'Excellence Universite Sorbonne Paris Cite and the financial support of the UnivEarthS Labex programme at Universite Sorbonne Paris Cite (ANR-10-LABX-0023 and ANR-11-IDEX-0005-02). I.D. acknowledges that the research work disclosed in this publication is partially funded by the REACH HIGH Scholars Programme - Post-Doctoral Grants. The grant is part-financed by the European Union, Operational Programme II - Cohesion Policy 2014-2020. The authors would also like to thank Pat McDonald, Richard Shaw, Kris Sigurdson, Matt Dobbs, Kevin Bandura, Phil Bull, Pedro Ferreira, Mario Santos, David Alonso and Dhiraj Kumar Hazra for useful discussions and feedback. NR 55 TC 0 Z9 0 U1 3 U2 3 PU EDP SCIENCES S A PI LES ULIS CEDEX A PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A, FRANCE SN 1432-0746 J9 ASTRON ASTROPHYS JI Astron. Astrophys. PD JAN PY 2017 VL 597 AR A136 DI 10.1051/0004-6361/201526794 PG 12 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EI3LS UT WOS:000392392900011 ER PT J AU Dale, B AF Dale, Bruce TI A sober view of the difficulties in scaling cellulosic biofuels SO BIOFUELS BIOPRODUCTS & BIOREFINING-BIOFPR LA English DT Editorial Material C1 [Dale, Bruce] Michigan State Univ, Dept Chem Engn & Mat Sci, DOE Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA. RP Dale, B (reprint author), Michigan State Univ, Dept Chem Engn & Mat Sci, DOE Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA. EM bdale@egr.msu.edu NR 0 TC 0 Z9 0 U1 0 U2 0 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-104X EI 1932-1031 J9 BIOFUEL BIOPROD BIOR JI Biofuels Bioprod. Biorefining PD JAN-FEB PY 2017 VL 11 IS 1 BP 5 EP 7 DI 10.1002/bbb.1745 PG 3 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EJ8DT UT WOS:000393455900001 ER PT J AU Tan, ECD Snowden-Swan, LJ Talmadge, M Dutta, A Jones, S Ramasamy, KK Gray, M Dagle, R Padmaperuma, A Gerber, M Sahir, AH Tao, L Zhang, YA AF Tan, Eric C. D. Snowden-Swan, Lesley J. Talmadge, Michael Dutta, Abhijit Jones, Susanne Ramasamy, Karthikeyan K. Gray, Michel Dagle, Robert Padmaperuma, Asanga Gerber, Mark Sahir, Asad H. Tao, Ling Zhang, Yanan TI Comparative techno-economic analysis and process design for indirect liquefaction pathways to distillate-range fuels via biomass-derived oxygenated intermediates upgrading SO BIOFUELS BIOPRODUCTS & BIOREFINING-BIOFPR LA English DT Article DE biomass; biorefinery; biofuel; indirect liquefaction; oxygenates; process design; techno-economic analysis; sustainability ID ENVIRONMENTAL SUSTAINABILITY IMPACTS; THERMOCHEMICAL CONVERSION; PRODUCT DISTRIBUTION; MIXED OXIDES; CATALYSTS; ETHANOL; GAS; FERMENTATION; SYNGAS; SYSTEM AB This paper presents a comparative techno-economic analysis (TEA) of five conversion pathways from biomass to gasoline-, jet-, and diesel-range hydrocarbons via indirect liquefaction with a specific focus on pathways utilizing oxygenated intermediates. The four emerging pathways of interest are compared with one conventional pathway (Fischer-Tropsch) for the production of the hydrocarbon blendstocks. The processing steps of the four emerging pathways include biomass-to-syngas via indirect gasification, syngas clean-up, conversion of syngas to alcohols/oxygenates followed by conversion of alcohols/oxygenates to hydrocarbon blendstocks via dehydration, oligomerization, and hydrogenation. Conversion of biomass-derived syngas to oxygenated intermediates occurs via three different pathways, producing: (i) mixed alcohols over a MoS2 catalyst, (ii) mixed oxygenates (a mixture of C2+ oxygenated compounds, predominantly ethanol, acetic acid, acetaldehyde, ethyl acetate) using an Rh-based catalyst, and (iii) ethanol from syngas fermentation. This is followed by the conversion of oxygenates/alcohols to fuel-range olefins in two approaches: (i) mixed alcohols/ethanol to 1-butanol rich mixture via Guerbet reaction, followed by alcohol dehydration, oligomerization, and hydrogenation, and (ii) mixed oxygenates/ethanol to isobutene rich mixture and followed by oligomerization and hydrogenation. The design features a processing capacity of 2000 tonnes/day (2205 short tons) of dry biomass. The minimum fuel selling prices (MFSPs) for the four developing pathways range from $3.40 to $5.04 per gasoline-gallon equivalent (GGE), in 2011 US dollars. Sensitivity studies show that MFSPs can be improved with co-product credits and are comparable to the commercial Fischer-Tropsch benchmark ($3.58/GGE). Overall, this comparative TEA study documents potential economics for the developmental biofuel pathways via mixed oxygenates. (c) 2016 Society of Chemical Industry and John Wiley & Sons, Ltd C1 [Tan, Eric C. D.] Natl Renewable Energy Lab, Biorefinery Anal Grp, Natl Bioenergy Ctr, Golden, CO USA. [Snowden-Swan, Lesley J.] Pacific Northwest Natl Lab, Technoecon Anal & Life Cycle Anal Bioenergy Syst, Richland, WA USA. [Talmadge, Michael] Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO USA. [Dutta, Abhijit; Zhang, Yanan] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Jones, Susanne] Pacific Northwest Natl Lab, Technoecon Anal, Richland, WA USA. [Ramasamy, Karthikeyan K.] Pacific Northwest Natl Lab, Res & Proc Dev Producing Specialty Chem & Infrast, Richland, WA USA. [Gray, Michel] Pacific Northwest Natl Lab, Biofuels Res, Richland, WA USA. [Dagle, Robert; Gerber, Mark] Pacific Northwest Natl Lab, Richland, WA USA. [Padmaperuma, Asanga] Pacific Northwest Natl Lab, Energy & Efficiency Div, Richland, WA USA. [Sahir, Asad H.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, Res Projects Related Conceptual Proc Design Techn, Golden, CO USA. [Tao, Ling] Natl Renewable Energy Lab, Technoecon Anal Projects, Golden, CO USA. RP Tan, ECD (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM eric.tan@nrel.gov FU US Department of Energy Bioenergy Technologies Office [DE-AC36-08-GO28308]; National Renewable Energy Laboratory; US Department of Energy [DE-AC05-76RL01830] FX This work was supported by the US Department of Energy Bioenergy Technologies Office funding under Contract DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. Pacific Northwest National Laboratory is operated for the US Department of Energy by Battelle under Contract DE-AC05-76RL01830. The Fischer-Tropsch process model and associated assumptions are based on earlier works by Ryan Davis, Ling Tao and Asad Sahir at NREL. We would like to thank Steve Phillips at PNNL for his thoughtful comments on this manuscript. The publisher, by accepting the paper for publication, acknowledges that the US government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this work, or allow others to do so, for US government purposes. NR 51 TC 0 Z9 0 U1 3 U2 3 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-104X EI 1932-1031 J9 BIOFUEL BIOPROD BIOR JI Biofuels Bioprod. Biorefining PD JAN-FEB PY 2017 VL 11 IS 1 BP 41 EP 66 DI 10.1002/bbb.1710 PG 26 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EJ8DT UT WOS:000393455900013 ER PT J AU Rogers, JN Stokes, B Dunn, J Cai, H Wu, M Haq, Z Baumes, H AF Rogers, Jonathan N. Stokes, Bryce Dunn, Jennifer Cai, Hao Wu, May Haq, Zia Baumes, Harry TI An assessment of the potential products and economic and environmental impacts resulting from a billion ton bioeconomy SO BIOFUELS BIOPRODUCTS & BIOREFINING-BIOFPR LA English DT Article DE bioeconomy; biomass; bioenergy; biofuels; bioproducts ID CONSERVATION; BIOENERGY AB This paper is the summation of several analyses to assess the size and benefits of a Billion Ton Bioeconomy, a vision to enable a sustainable market for producing and converting a billion tons of US biomass to bio-based energy, fuels, and products by 2030. Two alternative biomass availability scenarios in 2030, defined as the (i) Business-as-usual (598 million dry tons) and (ii) Billion Ton (1042 million dry tons), establish a range of possible outcomes for the future bioeconomy. The biomass utilized in the current (2014) (365 million dry tons) economy is estimated to displace approximately 2.4% of fossil energy consumption and avoid 116 million tons of CO2-equivalent (CO(2)e) emissions, whereas the Billion Ton bioeconomy of 2030 could displace 9.5% of fossil energy consumption and avoid as much as 446 million tons of CO2 equivalent emissions annually. Developing the integrated systems, supply chains, and infrastructure to efficiently grow, harvest, transport, and convert large quantities of biomass in a sustainable way could support the transition to a low-carbon economy. Bio-based activities in the current (2014) economy are estimated to have directly generated more than $48 billion in revenue and 285 000 jobs. Our estimates show that developing biomass resources and addressing current limitations to achieve a Billion Ton bioeconomy could expand direct bioeconomy revenue by a factor of 5 to contribute nearly $259 billion and 1.1 million jobs to the US economy by 2030. (c) 2016 Society of Chemical Industry and John Wiley & Sons, Ltd C1 [Rogers, Jonathan N.] Energetics Inc, Div Sci & Technol, 7067 Columbia Gateway Dr, Columbia, MD 21046 USA. [Stokes, Bryce] Allegheny Sci & Technol, Washington, DC USA. [Dunn, Jennifer] Argonne Natl Lab, Biofuel Anal Team, Argonne, IL 60439 USA. [Cai, Hao] Argonne Natl Lab, Argonne, IL 60439 USA. [Wu, May] Argonne Natl Lab, Water Sustainabil Anal Biofuel Prod, Argonne, IL 60439 USA. [Haq, Zia] US DOE, Bioenergy Technol Off BETO, Washington, DC 20585 USA. [Baumes, Harry] USDA, Off Energy Policy & New Uses, Off Chief Economist, Washington, DC 20250 USA. RP Rogers, JN (reprint author), Energetics Inc, Div Sci & Technol, 7067 Columbia Gateway Dr, Columbia, MD 21046 USA. EM jrogers@energetics.com NR 44 TC 0 Z9 0 U1 2 U2 2 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-104X EI 1932-1031 J9 BIOFUEL BIOPROD BIOR JI Biofuels Bioprod. Biorefining PD JAN-FEB PY 2017 VL 11 IS 1 BP 110 EP 128 DI 10.1002/bbb.1728 PG 19 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EJ8DT UT WOS:000393455900016 ER PT J AU Ebadian, M Sokhansanj, S Webb, E AF Ebadian, Mahmood Sokhansanj, Shahab Webb, Erin TI Estimating the required logistical resources to support the development of a sustainable corn stover bioeconomy in the USA SO BIOFUELS BIOPRODUCTS & BIOREFINING-BIOFPR LA English DT Article DE corn stover; cellulosic ethanol; biorefinery; logistical resources; bioeconomy; IBSAL-MC ID BIOMASS SUPPLY CHAIN; FUEL DELIVERY-SYSTEMS; SIMULATION-MODEL; BIOENERGY INDUSTRY; BIOREFINERY; DESIGN; SWITCHGRASS; HARVEST; STRAW; FEEDSTOCKS AB In this study, the logistical resources required to develop a bioeconomy based on corn stover in the USA are quantified, including field equipment, storage sites, transportation and handling equipment, workforce, corn growers, and corn lands. These resources are essential to mobilize large quantities of corn stover from corn fields to biorefineries. The logistical resources are estimated over the lifetime of the biorefineries. Seventeen corn-growing states are considered for the logistical resource assessment. Over 6.8 billion gallons of cellulosic ethanol can be produced annually from 108 million dry tons of corn stover in these states. The maximum number of required field equipment (i.e., choppers, balers, collectors, loaders, and tractors) is estimated to be 194 110 units with a total economic value of about $26 billion. In addition, 40 780 trucks and flatbed trailers would be required to transport bales from corn fields and storage sites to biorefineries with a total economic value of $4.0 billion. About 88 899 corn growers need to be contracted with an annual net income of over $2.1 billion. About 1903 storage sites would be required to hold 53.1 million dry tons of inventory after the harvest season. These storage sites would take up about 35 320.2 acres and 4077 loaders with an economic value of $0.4 billion would handle this inventory. The total required workforce to run the logistics operations is estimated to be 50 567. The magnitude of the estimated logistical resources demonstrates the economic and social significance of the corn stover bioeconomy in rural areas in the USA. (c) 2016 Society of Chemical Industry and John Wiley & Sons, Ltd C1 [Ebadian, Mahmood] Univ British Columbia, Dept Chem & Biol Engn, Vancouver, BC, Canada. [Sokhansanj, Shahab] Univ British Columbia, Vancouver, BC, Canada. [Sokhansanj, Shahab; Webb, Erin] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Ebadian, M (reprint author), 2360 East Mall, Vancouver, BC V6T 2A1, Canada. EM mebadian@interchange.ubc.ca FU U.S. Department of Energy [4000142499-00]; DOE Public Access Plan FX This manuscript has been authored by UT-Battelle, LLC under Subcontract# 4000142499-00 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). The authors gratefully acknowledge Glenn Farris of AGCO for insights and assistance with collecting the logistics equipment data. NR 70 TC 0 Z9 0 U1 2 U2 2 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-104X EI 1932-1031 J9 BIOFUEL BIOPROD BIOR JI Biofuels Bioprod. Biorefining PD JAN-FEB PY 2017 VL 11 IS 1 BP 129 EP 149 DI 10.1002/bbb.1736 PG 21 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EJ8DT UT WOS:000393455900017 ER PT J AU An, FP Balantekin, AB Band, HR Bishai, M Blyth, S Cao, D Cao, GF Cao, J Cen, WR Chan, YL Chang, JF Chang, LC Chang, Y Chen, HS Chen, QY Chen, SM Chen, YX Chen, Y Cheng, JH Cheng, J Cheng, YP Cheng, ZK Cherwinka, JJ Chu, MC Chukanov, A Cummings, JP de Arcos, J Deng, ZY Ding, XF Ding, YY Diwan, MV Dolgareva, M Dove, J Dwyer, DA Edwards, WR Gill, R Gonchar, M Gong, GH Gong, H Grassi, M Gu, WQ Guan, MY Guo, L Guo, RP Guo, XH Guo, Z Hackenburg, RW Han, R Hans, S He, M Heeger, KM Heng, YK Higuera, A Hor, YK Hsiung, YB Hu, BZ Hu, T Hu, W Huang, EC Huang, HX Huang, XT Huber, P Huo, W Hussain, G Jaffe, DE Jaffke, P Jen, KL Jetter, S Ji, XP Ji, XL Jiao, JB Johnson, RA Jones, D Joshi, J Kang, L Kettell, SH Kohn, S Kramer, M Kwan, KK Kwok, MW Kwok, T Langford, TJ Lau, K Lebanowski, L Lee, J Lee, JHC Lei, RT Leitner, R Li, C Li, DJ Li, F Li, GS Li, QJ Li, S Li, SC Li, WD Li, XN Li, YF Li, ZB Liang, H Lin, CJ Lin, GL Lin, S Lin, SK Lin, YC Ling, JJ Link, JM Littenberg, L Littlejohn, BR Liu, DW Liu, JL Liu, JC Loh, CW Lu, C Lu, HQ Lu, JS Luk, KB Lv, Z Ma, QM Ma, XY Ma, XB Ma, YQ Malyshkin, Y Caicedo, DAM McDonald, KT McKeown, RD Mitchell, I Mooney, M Nakajima, Y Napolitano, J Naumov, D Naumovam, E Ngai, HY Ning, Z Ochoa-Ricoux, JP Olshevskiy, A Pan, HR Park, J Patton, S Pec, V Peng, JC Pinsky, L Pun, CSJ Qi, FZ Qi, M Qian, X Raper, N Ren, J Rosero, R Roskovec, B Ruan, XC Steiner, H Sun, GX Sun, JL Tang, W Taychenachev, D Treskov, K Tsang, KV Tull, CE Viaux, N Viren, B Vorobel, V Wang, CH Wang, M Wang, NY Wang, RG Wang, W Wang, X Wang, YF Wang, Z Wang, Z Wang, ZM Wei, HY Wen, LJ Whisnant, K White, CG Whitehead, L Wise, T Wong, HLH Wong, SCF Worcester, E Wu, CH Wu, Q Wu, WJ Xia, DM Xia, JK Xing, ZZ Xu, JY Xu, JL Xu, Y Xue, T Yang, CG Yang, H Yang, L Yang, MS Yang, MT Ye, M Ye, Z Yeh, M Young, BL Yu, ZY Zeng, S Zhan, L Zhang, C Zhang, HH Zhang, JW Zhang, QM Zhang, XT Zhang, YM Zhang, YX Zhang, YM Zhang, ZJ AF An, F. P. Balantekin, A. B. Band, H. R. Bishai, M. Blyth, S. Cao, D. Cao, G. F. Cao, J. Cen, W. R. Chan, Y. L. Chang, J. F. Chang, L. C. Chang, Y. Chen, H. S. Chen, Q. Y. Chen, S. M. Chen, Y. X. Chen, Y. Cheng, J. -H. Cheng, J. Cheng, Y. P. Cheng, Z. K. Cherwinka, J. J. Chu, M. C. Chukanov, A. Cummings, J. P. de Arcos, J. Deng, Z. Y. Ding, X. F. Ding, Y. Y. Diwan, M. V. Dolgareva, M. Dove, J. Dwyer, D. A. Edwards, W. R. Gill, R. Gonchar, M. Gong, G. H. Gong, H. Grassi, M. Gu, W. Q. Guan, M. Y. Guo, L. Guo, R. P. Guo, X. H. Guo, Z. Hackenburg, R. W. Han, R. Hans, S. He, M. Heeger, K. M. Heng, Y. K. Higuera, A. Hor, Y. K. Hsiung, Y. B. Hu, B. Z. Hu, T. Hu, W. Huang, E. C. Huang, H. X. Huang, X. T. Huber, P. Huo, W. Hussain, G. Jaffe, D. E. Jaffke, P. Jen, K. L. Jetter, S. Ji, X. P. Ji, X. L. Jiao, J. B. Johnson, R. A. Jones, D. Joshi, J. Kang, L. Kettell, S. H. Kohn, S. Kramer, M. Kwan, K. K. Kwok, M. W. Kwok, T. Langford, T. J. Lau, K. Lebanowski, L. Lee, J. Lee, J. H. C. Lei, R. T. Leitner, R. Li, C. Li, D. J. Li, F. Li, G. S. Li, Q. J. Li, S. Li, S. C. Li, W. D. Li, X. N. Li, Y. F. Li, Z. B. Liang, H. Lin, C. J. Lin, G. L. Lin, S. Lin, S. K. Lin, Y. -C. Ling, J. J. Link, J. M. Littenberg, L. Littlejohn, B. R. Liu, D. W. Liu, J. L. Liu, J. C. Loh, C. W. Lu, C. Lu, H. Q. Lu, J. S. Luk, K. B. Lv, Z. Ma, Q. M. Ma, X. Y. Ma, X. B. Ma, Y. Q. Malyshkin, Y. Caicedo, D. A. Martinez McDonald, K. T. McKeown, R. D. Mitchell, I. Mooney, M. Nakajima, Y. Napolitano, J. Naumov, D. Naumovam, E. Ngai, H. Y. Ning, Z. Ochoa-Ricoux, J. P. Olshevskiy, A. Pan, H. -R. Park, J. Patton, S. Pec, V. Peng, J. C. Pinsky, L. Pun, C. S. J. Qi, F. Z. Qi, M. Qian, X. Raper, N. Ren, J. Rosero, R. Roskovec, B. Ruan, X. C. Steiner, H. Sun, G. X. Sun, J. L. Tang, W. Taychenachev, D. Treskov, K. Tsang, K. V. Tull, C. E. Viaux, N. Viren, B. Vorobel, V. Wang, C. H. Wang, M. Wang, N. Y. Wang, R. G. Wang, W. Wang, X. Wang, Y. F. Wang, Z. Wang, Z. Wang, Z. M. Wei, H. Y. Wen, L. J. Whisnant, K. White, C. G. Whitehead, L. Wise, T. Wong, H. L. H. Wong, S. C. F. Worcester, E. Wu, C. -H. Wu, Q. Wu, W. J. Xia, D. M. Xia, J. K. Xing, Z. Z. Xu, J. Y. Xu, J. L. Xu, Y. Xue, T. Yang, C. G. Yang, H. Yang, L. Yang, M. S. Yang, M. T. Ye, M. Ye, Z. Yeh, M. Young, B. L. Yu, Z. Y. Zeng, S. Zhan, L. Zhang, C. Zhang, H. H. Zhang, J. W. Zhang, Q. M. Zhang, X. T. Zhang, Y. M. Zhang, Y. X. Zhang, Y. M. Zhang, Z. J. TI Improved measurement of the reactor antineutrino flux and spectrum at Daya Bay SO CHINESE PHYSICS C LA English DT Article DE antineutrino flux; energy spectrum; reactor; Daya Bay ID NEUTRON FISSION-PRODUCTS; LONG-BASE-LINE; OSCILLATIONS; CALIBRATION; DETECTORS; THETA(13); SEARCH; SYSTEM; PU-239 AB A new measurement of the reactor antineutrino flux and energy spectrum by the Daya Bay reactor neutrino experiment is reported. The antineutrinos were generated by six 2.9 GW(th) nuclear reactors and detected by eight antineutrino detectors deployed in two near (560 m and 600 m flux-weighted baselines) and one far (1640 m flux-weighted baseline) underground experimental halls. With 621 days of data, more than 1.2 million inverse beta decay (IBD) candidates were detected. The IBD yield in the eight detectors was measured, and the ratio of measured to predicted flux was found to be 0.946 +/- 0.020 (0.992 +/- 0.021) for the Huber+Mueller (ILL+Vogel) model. A 2.9 sigma deviation was found in the measured IBD positron energy spectrum compared to the predictions. In particular, an excess of events in the region of 4-6 MeV was found in the measured spectrum, with a local significance of 4.4 sigma. A reactor antineutrino spectrum weighted by the IBD cross section is extracted for model-independent predictions. C1 [An, F. P.] East China Univ Sci & Technol, Inst Modern Phys, Shanghai, Peoples R China. [Balantekin, A. B.; Cherwinka, J. J.; Wise, T.] Univ Wisconsin, Madison, WI 53706 USA. [Band, H. R.; Heeger, K. M.; Langford, T. J.] Yale Univ, Dept Phys, New Haven, CT 06520 USA. [Bishai, M.; Diwan, M. V.; Gill, R.; Hackenburg, R. W.; Hans, S.; Jaffe, D. E.; Joshi, J.; Kettell, S. H.; Littenberg, L.; Mooney, M.; Qian, X.; Rosero, R.; Tang, W.; Viren, B.; Worcester, E.; Yeh, M.; Zhang, C.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Blyth, S.; Hsiung, Y. B.; Hu, B. Z.; Lin, Y. -C.; Pan, H. -R.] Natl Taiwan Univ, Dept Phys, Taipei, Taiwan. [Blyth, S.; Chang, Y.; Wang, C. H.] Natl United Univ, Miaoli, Taiwan. [Cao, D.; Loh, C. W.; Qi, M.; Yang, H.] Nanjing Univ, Nanjing, Jiangsu, Peoples R China. [Cao, G. F.; Cao, J.; Cen, W. R.; Chang, J. F.; Chen, H. S.; Ding, X. F.; Grassi, M.; Guan, M. Y.; Guo, R. P.; He, M.; Hu, T.; Hu, W.; Jetter, S.; Ji, X. L.; Li, F.; Li, Q. J.; Li, W. D.; Li, X. N.; Li, Y. F.; Liu, J. C.; Lu, H. Q.; Lu, J. S.; Ma, Q. M.; Ma, X. Y.; Qi, F. Z.; Sun, G. X.; Wang, R. G.; Wang, Y. F.; Wen, L. J.; Wu, W. J.; Xia, J. K.; Xu, J. L.; Yang, C. G.; Yang, M. S.; Ye, M.; Zeng, S.; Zhan, L.; Zhang, J. W.; Zhang, X. T.] Inst High Energy Phys, Beijing, Peoples R China. [Chan, Y. L.; Chu, M. C.; Kwan, K. K.; Kwok, M. W.; Xu, J. Y.] Chinese Univ Hong Kong, Hong Kong, Hong Kong, Peoples R China. [Chang, L. C.; Cheng, J. -H.; Jen, K. L.; Lin, G. L.; Wu, C. -H.] Natl Chiao Tung Univ, Inst Phys, Hsinchu, Taiwan. [Chen, Q. Y.; Cheng, J.; Huang, X. T.; Jiao, J. B.; Li, C.; Wang, M.; Wu, Q.; Yang, M. T.] Shandong Univ, Jinan, Peoples R China. [Chen, S. M.; Gong, G. H.; Gong, H.; Guo, L.; Guo, Z.; Hussain, G.; Ji, X. P.; Lebanowski, L.; Wang, Z.; Wei, H. Y.; Xue, T.; Zhang, Y. M.] Tsinghua Univ, Dept Engn Phys, Beijing, Peoples R China. [Chen, Y. X.; Han, R.; Ma, X. B.] North China Elect Power Univ, Beijing, Peoples R China. [Chen, Y.] Shenzhen Univ, Shenzhen, Peoples R China. [Cheng, Z. K.; Li, Z. B.; Ling, J. J.; Wang, W.; Wong, S. C. F.; Xu, Y.; Zhang, H. H.; Zhang, Y. M.] Sun Yat Sen Zhongshan Univ, Guangzhou, Guangdong, Peoples R China. [Chukanov, A.; Dolgareva, M.; Gonchar, M.; Naumov, D.; Naumovam, E.; Olshevskiy, A.; Taychenachev, D.; Treskov, K.] Joint Inst Nucl Res, Dubna, Russia. [Cummings, J. P.] Siena Coll, New York, NY 12211 USA. [Dove, J.; Huang, E. C.; Peng, J. C.] Univ Illinois, Dept Phys, Urbana, IL 61801 USA. [Dwyer, D. A.; Edwards, W. R.; Kramer, M.; Lee, J.; Lin, C. J.; Luk, K. B.; Nakajima, Y.; Patton, S.; Steiner, H.; Tsang, K. V.; Tull, C. E.; Wong, H. L. H.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Gu, W. Q.; Li, G. S.; Liu, J. L.] Shanghai Jiao Tong Univ, Shanghai Lab Particle Phys & Cosmol, Dept Phys & Astron, Shanghai, Peoples R China. [Guo, X. H.; Wang, N. Y.] Beijing Normal Univ, Beijing, Peoples R China. [Higuera, A.; Lau, K.; Lin, S. K.; Liu, D. W.; Mitchell, I.; Pinsky, L.; Whitehead, L.; Ye, Z.] Univ Houston, Dept Phys, Houston, TX 77204 USA. [Hor, Y. K.; Huber, P.; Jaffke, P.; Li, S. C.; Link, J. M.; Park, J.] Virginia Tech, Ctr Neutrino Phys, Blacksburg, VA 24061 USA. [Huang, H. X.; Ren, J.; Ruan, X. C.] China Inst Atom Energy, Beijing, Peoples R China. [Huo, W.; Li, D. J.; Liang, H.] Univ Sci & Technol China, Hefei, Peoples R China. [Ji, X. P.] Nankai Univ, Sch Phys, Tianjin, Peoples R China. [Johnson, R. A.] Univ Cincinnati, Dept Phys, Cincinnati, OH 45221 USA. [Jones, D.; Napolitano, J.] Temple Univ, Dept Phys, Coll Sci & Technol, Philadelphia, PA 19122 USA. [Kang, L.; Lei, R. T.; Li, S.; Lin, S.; Yang, L.; Zhang, Z. J.] Dongguan Univ Technol, Dongguan, Peoples R China. [Kohn, S.; Kramer, M.; Luk, K. B.; Steiner, H.; Wong, H. L. H.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Kwok, T.; Lee, J. H. C.; Li, S. C.; Ngai, H. Y.; Pun, C. S. J.] Univ Hong Kong, Dept Phys, Pokfulam, Hong Kong, Peoples R China. [Leitner, R.; Pec, V.; Roskovec, B.; Vorobel, V.] Charles Univ Prague, Fac Math & Phys, Prague, Czech Republic. [Lu, C.; McDonald, K. T.] Princeton Univ, Joseph Henry Labs, Princeton, NJ 08544 USA. [Lv, Z.; Zhang, Q. M.] Xi An Jiao Tong Univ, Sch Energy & Power Engn, Dept Nucl Sci & Technol, Xian, Peoples R China. [Malyshkin, Y.; Ochoa-Ricoux, J. P.; Viaux, N.] Pontificia Univ Catolica Chile, Inst Fis, Santiago, Spain. [McKeown, R. D.] CALTECH, Pasadena, CA 91125 USA. [McKeown, R. D.; Wang, W.] Coll William & Mary, Williamsburg, VA 23187 USA. [Raper, N.] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA. [Sun, J. L.; Zhang, Y. X.] China Gen Nucl Power Grp, Changsha, Hunan, Peoples R China. [Wang, X.] Natl Univ Def Technol, Coll Elect Sci & Engn, Changsha, Peoples R China. [Whisnant, K.; Young, B. L.] Iowa State Univ, Ames, IA 50011 USA. [Xia, D. M.] Chongqing Univ, Chongqing, Peoples R China. RP Hans, S (reprint author), CUNY Bronx Community Coll, Dept Chem & Chem Technol, Bronx, NY 10453 USA. RI Wei, Hanyu/D-7291-2017; OI Wei, Hanyu/0000-0003-1973-4912; Grassi, Marco/0000-0003-2422-6736 FU Ministry of Science and Technology of China; United States Department of Energy; Chinese Academy of Sciences; CAS Center for Excellence in Particle Physics; National Natural Science Foundation of China; Guangdong provincial government; Shenzhen municipal government; China General Nuclear Power Group; Research Grants Council of the Hong Kong Special Administrative Region of China; MOST and MOE in Taiwan; U.S. National Science Foundation; Ministry of Education, Youth and Sports of the Czech Republic; Joint Institute of Nuclear Research in Dubna, Russia; NSFC-RFBR joint research program; National Commission for Scientific and Technological Research of Chile FX Supported in part by the Ministry of Science and Technology of China, the United States Department of Energy, the Chinese Academy of Sciences, the CAS Center for Excellence in Particle Physics, the National Natural Science Foundation of China, the Guangdong provincial government, the Shenzhen municipal government, the China General Nuclear Power Group, the Research Grants Council of the Hong Kong Special Administrative Region of China, the MOST and MOE in Taiwan, the U.S. National Science Foundation, the Ministry of Education, Youth and Sports of the Czech Republic, the Joint Institute of Nuclear Research in Dubna, Russia, the NSFC-RFBR joint research program, the National Commission for Scientific and Technological Research of Chile NR 67 TC 1 Z9 1 U1 8 U2 8 PU CHINESE PHYSICAL SOC PI BEIJING PA P O BOX 603, BEIJING 100080, PEOPLES R CHINA SN 1674-1137 J9 CHINESE PHYS C JI Chin. Phys. C PD JAN PY 2017 VL 41 IS 1 AR 013002 DI 10.1088/1674-1137/41/1/013002 PG 36 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EJ5JL UT WOS:000393254200002 ER PT J AU Wallace, RA Lavrik, NV Sepaniak, MJ AF Wallace, Ryan A. Lavrik, Nickolay V. Sepaniak, Michael J. TI Ultra-thin layer chromatography with integrated silver colloid-based SERS detection SO ELECTROPHORESIS LA English DT Article DE Photolithography; SERS; Ultra-thin layer chromatograpy ID SURFACE-ENHANCED RAMAN; PERFORMANCE LIQUID-CHROMATOGRAPHY; DER-WAALS INTERACTIONS; PURINE-BASES; SPECTROSCOPIC DETECTION; PILLAR ARRAYS; SCATTERING; SEPARATIONS; ADSORPTION; COLUMNS AB Simplified lab-on-a-chip techniques are desirable for quick and efficient detection of analytes of interest in the field. The following work involves the use of deterministic pillar arrays on the micro-scale as a platform to separate compounds, and the use of Ag colloid within the arrays as a source of increased signal via surface enhanced Raman spectroscopy (SERS). One problem traditionally seen with SERS surfaces containing Ag colloid is oxidation; however, our platforms are superhydrophobic, reducing the amount of oxidation taking place on the surface of the Ag colloid. This work includes the successful separation and SERS detection of a fluorescent dye compounds (resorufin and sulforhodamine 640), fluorescent anti-tumor drugs (Adriamycin and Daunomycin), and purine and pyrimidine bases (adenine, cytosine, guanine, hypoxanthine, and thymine). C1 [Wallace, Ryan A.; Sepaniak, Michael J.] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Lavrik, Nickolay V.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37830 USA. RP Sepaniak, MJ (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37830 USA. EM msepaniak@utk.edu FU National Science Foundation [CHE-1144947]; University of Tennessee; Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX All authors have given approval to the final version of the manuscript. This material is based upon work supported by the National Science Foundation under Grant CHE-1144947 with the University of Tennessee. A portion of this research was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. NR 41 TC 0 Z9 0 U1 9 U2 9 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0173-0835 EI 1522-2683 J9 ELECTROPHORESIS JI Electrophoresis PD JAN PY 2017 VL 38 IS 2 BP 361 EP 367 DI 10.1002/elps.201600319 PG 7 WC Biochemical Research Methods; Chemistry, Analytical SC Biochemistry & Molecular Biology; Chemistry GA EJ5ZO UT WOS:000393298200016 PM 27515468 ER PT J AU Li, W Body, M Legein, C Borkiewicz, OJ Dambournet, D AF Li, Wei Body, Monique Legein, Christophe Borkiewicz, Olaf J. Dambournet, Damien TI Solvothermal Temperature Drives Morphological and Compositional Changes through Dehydroxyfluorination in Anatase Nanoparticles SO EUROPEAN JOURNAL OF INORGANIC CHEMISTRY LA English DT Article DE Titanium; Fluorides; Nanoparticles; Solvothermal synthesis; Anatase; Oriented assembly ID EXPOSED 001 FACETS; PHOTOCATALYTIC ACTIVITY; TIO2; PERCENTAGE; NANOSHEETS; STABILITY; CRYSTALS; INSIGHTS; DETECTOR; TITANIA AB The reaction system employing titanium alkoxide and hydrofluoric acid under solvothermal conditions has been widely used to prepare anisotropic anatase crystals featuring a large percentage of reactive {001} facets. Nevertheless, such a reaction system leads to the stabilization of both the fluoride and hydroxide-substituting oxide in the anatase network. The presence of both anions is compensated by the stabilization of titanium vacancies. In this work, we demonstrate that the synthesis temperature not only impacts the morphology of the as prepared nanoparticles but also their chemical composition/structural features. Depending on the reaction temperature, two main crystal growth mechanisms that are anisotropic and/or driven by oriented attachment were observed. The morphological changes are associated with a variation of the composition. Particularly, high temperature allows to eliminate most of the OH groups through oxolation reactions, but fluorine is thermally more stable as demonstrated by H-1 and F-19 solid-state NMR spectroscopy. This work confirms that the abovementioned reaction system does not lead to pure titanium dioxide, which is an important aspect in linking composition/morphological features to the physico-chemical properties. C1 [Li, Wei; Dambournet, Damien] UPMC Univ Paris 06, Sorbonne Univ, CNRS, Lab PHENIX,Case 51, 4 Pl Jussieu, F-75005 Paris, France. [Body, Monique; Legein, Christophe] Univ Maine, Univ Bretagne Loire, CNRS, IMMM,UMR 6283, Ave Olivier Messiaen, F-72085 Le Mans 9, France. [Borkiewicz, Olaf J.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. RP Dambournet, D (reprint author), UPMC Univ Paris 06, Sorbonne Univ, CNRS, Lab PHENIX,Case 51, 4 Pl Jussieu, F-75005 Paris, France. EM damien.dambournet@upmc.fr RI Legein, Christophe/B-3553-2008 OI Legein, Christophe/0000-0001-7426-8817 FU People Programme (Marie Curie Actions) of European Union's Seventh Framework Programme under REA grant [321879]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX The research leading to these results has received funding from the People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme (FP7/2007-2013) under REA grant agreement no[321879] (FLUOSYNES). S. Casale is acknowledged for HRTEM measurements. This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science user facility operated for the DOE Office of Science by Argonne National Laboratory under contract no. DE-AC02-06CH11357. NR 25 TC 0 Z9 0 U1 1 U2 1 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1434-1948 EI 1099-0682 J9 EUR J INORG CHEM JI Eur. J. Inorg. Chem. PD JAN PY 2017 IS 1 BP 192 EP 197 DI 10.1002/ejic.201601160 PG 6 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EJ7MC UT WOS:000393404800023 ER PT J AU Chandrasekaran, SK Crawford, AC AF Chandrasekaran, Saravan K. Crawford, Anthony C. TI Demagnetization of a Complete Superconducting Radiofrequency Cryomodule: Theory and Practice SO IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY LA English DT Article DE Cryomodule; demagnetization; superconducting radio frequency (SRF) AB A significant advance in magnetic field management in a fully assembled superconducting radiofrequency cryomodule has been achieved and is reported here. Demagnetization of the entire cryomodule after assembly is a crucial step toward the goal of average magnetic flux density less than 0.5 mu T at the location of the superconducting radio frequency cavities. An explanation of the physics of demagnetization and experimental results are presented. C1 [Chandrasekaran, Saravan K.; Crawford, Anthony C.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. RP Chandrasekaran, SK (reprint author), Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. EM saravan@fnal.gov; acc52@fnal.gov OI Crawford, Anthony C./0000-0003-4867-0495 FU Fermi Research Alliance, LLC [De-AC02-07CH11359]; United States Department of Energy FX Fermilab is operated by Fermi Research Alliance, LLC under Contract no. De-AC02-07CH11359 with the United States Department of Energy. This paper was recommended by Associate Editor C. Luongo. NR 10 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1051-8223 EI 1558-2515 J9 IEEE T APPL SUPERCON JI IEEE Trans. Appl. Supercond. PD JAN PY 2017 VL 27 IS 1 AR 3500406 DI 10.1109/TASC.2016.2635803 PG 6 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EK2XR UT WOS:000393790900001 ER PT J AU Camacho-Bunquin, J Aich, P Ferrandon, M Getsoian, A Das, U Dogan, F Curtiss, LA Miller, JT Marshall, CL Hock, AS Stair, PC AF Camacho-Bunquin, Jeffrey Aich, Payoli Ferrandon, Magali Getsoian, Andrew Bean Das, Ujjal Dogan, Fulya Curtiss, Larry A. Miller, Jeffrey T. Marshall, Christopher L. Hock, Adam S. Stair, Peter C. TI Single-site zinc on silica catalysts for propylene hydrogenation and propane dehydrogenation: Synthesis and reactivity evaluation using an integrated atomic layer deposition-catalysis instrument SO JOURNAL OF CATALYSIS LA English DT Article DE Hydrogenation; Dehydrogenation; Atomic layer deposition; Zinc ID SURFACE ORGANOMETALLIC CHEMISTRY; H BOND ACTIVATION; HETEROGENEOUS CATALYSTS; ZNO FILMS; NANOPARTICLES; STABILIZATION; TEMPERATURE; OXIDE AB Alkyl-zinc and zinc oxide-type sites were synthesized via atomic layer deposition on high-surface-area silica using an integrated atomic layer deposition-catalysis instrument (I-ALD-CAT). One-cycle ALD experiments using diethylzinc (DEZ) afforded Zn/SiO2 systems that provided key insights into the reactivity and stability of Zn sites as a function of dispersion at the submonolayer level. The I-ALD-CAT tool design allowed for systematic comparison of the reactivity of different grafted zinc sites. Open-shell 16-lectron, tricoordinate ethyl zinc-silica sites exhibit higher activity in propane hydrogenation dehydrogenation compared to 18-electron, tetracoordinate zinc oxide-type centers. Silica surface saturation with Zn(II) sites (similar to 75% of a monolayer) results in facile zinc agglomeration and catalyst deactivation under reaction conditions. Reduced DEZ dosing coupled with thermal substrate pretreatment techniques (e.g., dehydration under vacuum) resulted in increased Zn dispersion and produced Zn/SiO2 catalysts with improved activity and stability under propylene hydrogenation (200 degrees C) and propane dehydrogenation (550 degrees C) conditions. (C) 2016 Published by Elsevier Inc. C1 [Camacho-Bunquin, Jeffrey; Aich, Payoli; Ferrandon, Magali; Getsoian, Andrew Bean; Das, Ujjal; Dogan, Fulya; Curtiss, Larry A.; Miller, Jeffrey T.; Marshall, Christopher L.; Hock, Adam S.; Stair, Peter C.] Argonne Natl Lab, 9700 S Cass Ave, Lemont, IL 60439 USA. [Aich, Payoli] Univ Illinois, Chicago, IL 60607 USA. [Miller, Jeffrey T.] Purdue Univ, W Lafayette, IN 47907 USA. [Hock, Adam S.] IIT, Chicago, IL 60616 USA. [Stair, Peter C.] Northwestern Univ, Evanston, IL 60208 USA. RP Hock, AS (reprint author), IIT, Chicago, IL 60616 USA. EM ahock@iit.edu OI Hock, Adam/0000-0003-1440-1473 FU U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Biosciences and Geosciences; U.S. Department of Energy, Office of Science, and Office of the Basic Energy Sciences [DE-AC-02-06CH11357] FX The work at Argonne National Laboratory was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Biosciences and Geosciences. Use of the Advanced Photon Source is supported by the U.S. Department of Energy, Office of Science, and Office of the Basic Energy Sciences, under Contract DE-AC-02-06CH11357. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. High Resolution TEM images were obtained at UIC's Research Resources Center facility using the JEM-3010. The DFT calculations were performed using the computational resources available at the Argonne National Laboratory Center for Nanoscale Materials (CNM) and the computing resources provided on Fusion and Blues, high-performance computing clusters operated by the Laboratory Computing Resource Center at Argonne National Laboratory. NR 48 TC 0 Z9 0 U1 13 U2 13 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9517 EI 1090-2694 J9 J CATAL JI J. Catal. PD JAN PY 2017 VL 345 BP 170 EP 182 DI 10.1016/j.jcat.2016.10.017 PG 13 WC Chemistry, Physical; Engineering, Chemical SC Chemistry; Engineering GA EJ9EO UT WOS:000393529600016 ER PT J AU Sarmiento, AF Cortes, AMA Garcia, DA Dalcin, L Collier, N Calo, VM AF Sarmiento, A. F. Cortes, A. M. A. Garcia, D. A. Dalcin, L. Collier, N. Calo, V. M. TI PetIGA-MF: A multi-field high-performance toolbox for structure-preserving B-splines spaces SO JOURNAL OF COMPUTATIONAL SCIENCE LA English DT Article DE Isogeometric analysis; Discrete differential forms; Structure-preserving discrete spaces; Multi-field discretizations; PetIGA; High-performance computing ID NAVIER-STOKES EQUATIONS; ISOGEOMETRIC ANALYSIS; NUMERICAL-SOLUTION; FLOW; ALGORITHM AB We describe a high-performance solution framework for isogeometric discrete differential forms based on B-splines: PetIGA-MF. Built on top of PetIGA, an open-source library we have built and developed over the last decade, PetIGA-MF is a general multi-field discretization tool. To test the capabilities of our implementation, we solve different viscous flow problems such as Darcy, Stokes, Brinkman, and Navier-Stokes equations. Several convergence benchmarks based on manufactured solutions are presented assuring optimal convergence rates of the approximations, showing the accuracy and robustness of our solver. (C) 2016 Elsevier B.V. All rights reserved. C1 [Sarmiento, A. F.; Dalcin, L.] King Abdullah Univ Sci & Technol, ECRC, Thuwal, Saudi Arabia. [Cortes, A. M. A.] Fed Univ State Rio de Janeiro, Dept Math & Stat, Rio De Janeiro, Brazil. [Garcia, D. A.] BCAM, Bilbao, Spain. [Dalcin, L.] UNL, Consejo Nacl Invest Cient & Tecn CONICET, Ctr Invest Metodos Computac CIMEC, Santa Fe, Argentina. [Collier, N.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN USA. [Calo, V. M.] Curtin Univ, Fac Sci & Engn, Western Australian Sch Mines, Appl Geol, Perth, WA 6845, Australia. [Calo, V. M.] CSIRO, Mineral Resources, Kensington, WA 6152, Australia. RP Sarmiento, AF (reprint author), 4700 King Abdullah Univ Sci & Technol, Thuwal 239556900, Saudi Arabia. EM adel.sarmientorodriguez@kaust.edu.sa; adrimacortes@gmail.com; dgarcia@bcamath.org; dalcinl@gmail.com; nathaniel.collier@gmail.com; vmcalo@gmail.com FU National Priorities Research Program from the Qatar National Research Fund (a member of The Qatar Foundation) [7-1482-1-278]; European Union's Horizon 2020 Research and Innovation Program of the Marie Sklodowska-Curie [644602]; Center for Numerical Porous Media at King Abdullah University of Science and Technology (KAUST); Agencia Nacional de Promocion Cientifica y Tecnologica [PICT 2014-2660, PICT-E2014-0191]; J. Tinsley Oden Faculty Fellowship Research Program at the Institute for Computational Engineering and Sciences (ICES) of the University of Texas at Austin FX This publication was made possible in part by a National Priorities Research Program grant 7-1482-1-278 from the Qatar National Research Fund (a member of The Qatar Foundation), by the European Union's Horizon 2020 Research and Innovation Program of the Marie Sklodowska-Curie grant agreement No. 644602 and the Center for Numerical Porous Media at King Abdullah University of Science and Technology (KAUST). L. Dalcin was partially supported by Agencia Nacional de Promocion Cientifica y Tecnologica grants PICT 2014-2660 and PICT-E2014-0191. The J. Tinsley Oden Faculty Fellowship Research Program at the Institute for Computational Engineering and Sciences (ICES) of the University of Texas at Austin has partially supported the visits of VMC to ICES. NR 28 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1877-7503 J9 J COMPUT SCI-NETH JI J. Comput. Sci. PD JAN PY 2017 VL 18 BP 117 EP 131 DI 10.1016/j.jocs.2016.09.010 PG 15 WC Computer Science, Interdisciplinary Applications; Computer Science, Theory & Methods SC Computer Science GA EJ9EF UT WOS:000393528700012 ER PT J AU Jablonski, PD Hawk, JA AF Jablonski, Paul D. Hawk, Jeffrey A. TI Homogenizing Advanced Alloys: Thermodynamic and Kinetic Simulations Followed by Experimental Results SO JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE LA English DT Article DE creep and stress rupture; heat treatment; homogenization; mechanical; modeling and simulation; stainless; steel; superalloys AB Segregation of solute elements occurs in nearly all metal alloys during solidification. The resultant elemental partitioning can severely degrade as-cast material properties and lead to difficulties during post-processing (e.g., hot shorts and incipient melting). Many cast articles are subjected to a homogenization heat treatment in order to minimize segregation and improve their performance. Traditionally, homogenization heat treatments are based upon past practice or time-consuming trial and error experiments. Through the use of thermodynamic and kinetic modeling software, NETL has designed a systematic method to optimize homogenization heat treatments. Use of the method allows engineers and researchers to homogenize casting chemistries to levels appropriate for a given application. The method also allows for the adjustment of heat treatment schedules to fit limitations on in-house equipment (capability, reliability, etc.) while maintaining clear numeric targets for segregation reduction. In this approach, the Scheil module within Thermo-Calc is used to predict the as-cast segregation present within an alloy, and then diffusion controlled transformations is used to model homogenization kinetics as a function of time and temperature. Examples of computationally designed heat treatments and verification of their effects on segregation and properties of real castings are presented. C1 [Jablonski, Paul D.; Hawk, Jeffrey A.] US DOE, Natl Energy Technol Lab, Albany, OR 97321 USA. RP Jablonski, PD (reprint author), US DOE, Natl Energy Technol Lab, Albany, OR 97321 USA. EM paul.jablonski@netl.doe.gov FU United States Government FX This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. NR 18 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1059-9495 EI 1544-1024 J9 J MATER ENG PERFORM JI J. Mater. Eng. Perform. PD JAN PY 2017 VL 26 IS 1 BP 4 EP 13 DI 10.1007/s11665-016-2451-3 PG 10 WC Materials Science, Multidisciplinary SC Materials Science GA EJ3JK UT WOS:000393108200003 ER PT J AU Sahu, SK Boatner, LA Navrotsky, A AF Sahu, Sulata K. Boatner, Lynn A. Navrotsky, Alexandra TI Formation and Dehydration Enthalpy of Potassium Hexaniobate SO JOURNAL OF THE AMERICAN CERAMIC SOCIETY LA English DT Article DE multilayers; photocatalysis; thermodynamics ID LAYERED NIOBATE K4NB6O17; THERMODYNAMIC STABILITY; PEROVSKITES; NANOTUBES; OXIDE; TRANSFORMATION; INTERCALATION; CALORIMETRY; NANOSHEETS; NANOSCALE AB The formation energetics of hydrous and dehydrated potassium hexaniobates are investigated using high-temperature oxide melt solution calorimetry. The enthalpies of formation of K4Nb6O17 and K(4)Nb(6)O(17)3H(2)O from oxides are (-864.42 +/- 10.63) and (-899.32 +/- 11.48) kJ/mol, respectively. The formation enthalpy of K4Nb6O17 from elements is (-7289.64 +/- 12.50) kJ/mol, and of K(4)Nb(6)O(17)3H(2)O is (-8181.94 +/- 13.24) kJ/mol. The enthalpy of dehydration (H-dehy) for the reaction K(4)Nb(6)O(17)3H(2)O (xl, 25 degrees C) = K4Nb6O17 (xl, 25 degrees C) + 3H(2)O (l, 25 degrees C) is endothermic and is 34.60 +/- 7.56 kJ/mol. The H-dehy per mole of water, 11.53 +/- 2.52 kJ/mol, indicates the water molecules in K(4)Nb(6)O(17)3H(2)O are not just physically adsorbed, but loosely bonded in the K4Nb6O17 phase, presumably in specific interlayer sites. The loss of this water near 100 degrees C on heating is consistent with the weak bonding of water. C1 [Sahu, Sulata K.; Navrotsky, Alexandra] Univ Calif Davis, Peter A Rock Thermochem Lab, Davis, CA 95616 USA. [Sahu, Sulata K.; Navrotsky, Alexandra] Univ Calif Davis, NEAT ORU, Davis, CA 95616 USA. [Sahu, Sulata K.] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Boatner, Lynn A.] Oak Ridge Natl Lab, Synth & Proc Novel Mat Grp, Oak Ridge, TN USA. RP Navrotsky, A (reprint author), Univ Calif Davis, Peter A Rock Thermochem Lab, Davis, CA 95616 USA.; Navrotsky, A (reprint author), Univ Calif Davis, NEAT ORU, Davis, CA 95616 USA. EM anavrotsky@ucdavis.edu FU U.S. Department of Energy, Office of Basic Energy Sciences [DE-FG02-03ER46053] FX U.S. Department of Energy, Office of Basic Energy Sciences, Grant/Award Number: DE-FG02-03ER46053; NR 37 TC 0 Z9 0 U1 5 U2 5 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-7820 EI 1551-2916 J9 J AM CERAM SOC JI J. Am. Ceram. Soc. PD JAN PY 2017 VL 100 IS 1 BP 304 EP 311 DI 10.1111/jace.14465 PG 8 WC Materials Science, Ceramics SC Materials Science GA EK3XX UT WOS:000393862800034 ER PT J AU Zhang, HY Zhang, XQY Cao, YY Zeng, BB Zhou, MD Zhang, YP AF Zhang, Huiyun Zhang, Xiaoqiuyan Cao, Yanyan Zeng, Beibei Zhou, Mingdong Zhang, Yuping TI Tunable terahertz electromagnetically induced transparency based on a complementary graphene metamaterial SO MATERIALS RESEARCH EXPRESS LA English DT Article DE terahertz; electromagnetically induced transparency; graphene; metamaterial ID PLASMON-INDUCED TRANSPARENCY; LIGHT; RESONANCES; STORAGE; OPTICS AB We proposed a dynamically tunable electromagnetically induced transparency (EIT) in the terahertz region based on a complementary graphene metamaterials within two asymmetric slot structures. A transparency peak is enabled through the coupling between the asymmetric slot-structure elements when their symmetry is broken. The width of transparency window can be controlled by varying the asymmetry degree. Moreover, by varying the Fermi energy of graphene, the transmission peak can be dynamically tuned, realizing a blue-shift without re-optimizing or re-fabricating the nanostructure. Therefore, the work opens up opportunities for the development of tunable compact elements such as slow light devices, sensors and switches. C1 [Zhang, Huiyun; Zhang, Xiaoqiuyan; Cao, Yanyan; Zhou, Mingdong; Zhang, Yuping] Shandong Univ Sci & Technol, Qingdao Key Lab Terahertz Technol, Coll Elect Commun & Phys, Qingdao 266510, Peoples R China. [Zeng, Beibei] Los Alamos Natl Lab, MPA CINT, MS K771, Los Alamos, NM 87545 USA. RP Zhang, YP (reprint author), Shandong Univ Sci & Technol, Qingdao Key Lab Terahertz Technol, Coll Elect Commun & Phys, Qingdao 266510, Peoples R China. EM zypphys@sdust.edu.cn FU National Natural Science Foundation of China [61675118, 61505098]; Natural Science Foundation of Shandong Province, China [ZR2016FM09, ZR2016FM32]; Qingdao city innovative leading talent plan [13-CX-25]; CAEP THz Science and Technology Foundation [201401]; Qingdao Economic and Technical Development Zone Science and Technology Project [2013-1-64]; undergraduate teaching youth talent training program of SDUST [BJRC20160505]; China Scholarship Council FX This work is supported by the National Natural Science Foundation of China (Grant No. 61675118, 61505098), Natural Science Foundation of Shandong Province, China (Grant No. ZR2016FM09, ZR2016FM32), Qingdao city innovative leading talent plan (13-CX-25), the CAEP THz Science and Technology Foundation (Grant No. 201401), Qingdao Economic and Technical Development Zone Science and Technology Project (Grant No. 2013-1-64). The undergraduate teaching youth talent training program of SDUST (BJRC20160505) and the China Scholarship Council. NR 37 TC 0 Z9 0 U1 23 U2 23 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 2053-1591 J9 MATER RES EXPRESS JI Mater. Res. Express PD JAN PY 2017 VL 4 IS 1 AR 015002 DI 10.1088/2053-1591/aa5374 PG 9 WC Materials Science, Multidisciplinary SC Materials Science GA EK5NJ UT WOS:000393972800001 ER PT J AU Wang, Z Yin, YP Ren, Y Wang, ZY Gao, M Ma, TY Zhuang, WD Lu, SG Fan, AL Amine, K Chen, ZH AF Wang, Zhong Yin, Yanping Ren, Yang Wang, Zhenyao Gao, Min Ma, Tianyuan Zhuang, Weidong Lu, Shigang Fan, Ailing Amine, Khalil Chen, Zonghai TI High performance lithium-manganese-rich cathode material with reduced impurities SO NANO ENERGY LA English DT Article DE Lithium-manganese-rich transition metal oxide; Cathode; Lithium-ion battery; Heterogeneity; In situ; High-energy X-ray diffraction ID POSITIVE ELECTRODE MATERIAL; ION BATTERIES; ELECTROCHEMICAL PROPERTIES; SPRAY-PYROLYSIS; LI2MNO3; LI; CAPACITY; MN; COPRECIPITATION; STABILITY AB Lithium-manganese-rich transition metal oxides have attracted substantial R&D attention due to their potential for high energy-density lithium-ion batteries. In this work, in situ high-energy X-ray diffraction was deployed to investigate the phase evolution during the solid-state synthesis of Li[Li0.2Mn0.54Ni0.13Co0.13]O-2. A step-wise consumption of the starting materials was observed during the one-step heating process primarily due to the heterogeneous nature of the precursor. According to observations from in situ high-energy X-ray diffraction, a two-step process was adopted to minimize the elemental heterogeneity of the final product. The electrochemical characterization results showed a substantial improvement on the reversible specific capacity for the material synthesized through the two-step process. C1 [Wang, Zhong; Yin, Yanping; Wang, Zhenyao; Gao, Min; Zhuang, Weidong; Lu, Shigang] Gen Res Inst Nonferrous Met, 2 Xinjiekou Wai St, Beijing 100088, Peoples R China. [Wang, Zhong; Yin, Yanping; Wang, Zhenyao; Gao, Min; Zhuang, Weidong; Lu, Shigang] China Automot Battery Res Inst Co Ltd, Beijing 101407, Peoples R China. [Ren, Yang] Argonne Natl Lab, Xray Sci Div, Adv Photon Sources, 9700 South Cass Ave, Argonne, IL 60439 USA. [Ma, Tianyuan; Amine, Khalil; Chen, Zonghai] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Fan, Ailing] Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China. RP Lu, SG (reprint author), Gen Res Inst Nonferrous Met, 2 Xinjiekou Wai St, Beijing 100088, Peoples R China.; Chen, ZH (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. EM Iusg8867@163.com; Zonghai.Chen@anl.gov FU National Nature Science Foundation of China [51302017]; Science and Technology Commission of Beijing [Z121100006712002]; U.S. Department of Energy (DOE), Vehicle Technologies Office; US Department of Energy [DE-AC02-06CH11357]; U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX Research was funded by the National Nature Science Foundation of China (No. 51302017), and the Science and Technology Commission of Beijing (No. Z121100006712002), U.S. Department of Energy (DOE), Vehicle Technologies Office. Support from Tien Duong and Peter Faguy of the U.S. DOE's Office of Vehicle Technologies Program, are gratefully acknowledged. Argonne National Laboratory is operated for the US Department of Energy by U Chicago Argonne, LLC, under contract DE-AC02-06CH11357. Use of the Advanced Photon Source (APS) that was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 49 TC 0 Z9 0 U1 13 U2 13 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2211-2855 EI 2211-3282 J9 NANO ENERGY JI Nano Energy PD JAN PY 2017 VL 31 BP 247 EP 257 DI 10.1016/j.nanoen.2016.10.014 PG 11 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EJ8BE UT WOS:000393446500028 ER PT J AU Zhang, HG Osgood, H Xie, XH Shao, YY Wu, G AF Zhang, Hanguang Osgood, Hannah Xie, Xiaohong Shao, Yuyan Wu, Gang TI Engineering nanostructures of PGM-free oxygen-reduction catalysts using metal-organic frameworks SO NANO ENERGY LA English DT Review DE Electrocatalysts; Oxygen reduction; Platinum group-metal (PGM)-free; Metal-organic frameworks; Nanostructures ID NITROGEN-DOPED CARBON; MEMBRANE FUEL-CELLS; ZEOLITIC IMIDAZOLATE FRAMEWORKS; HIGH-SURFACE-AREA; ZINC-AIR BATTERIES; FE-BASED CATALYSTS; ONE-STEP SYNTHESIS; POROUS CARBON; HIGHLY EFFICIENT; CATHODE CATALYSTS AB Oxygen reduction reaction (ORR) is one of the essential electrochemical reactions for the energy conversion and storage devices such as fuel cells and metal-air batteries. However, a large amount of Pt is required for catalyzing the kinetically sluggish ORR at the air cathode, therefore greatly limiting their large scale implementation. Development of high-performance platinum group-metal (PGM)-free ORR catalysts has been a long-term goal for these clean energy technologies. However, current PGM-free catalysts are still significantly suffering from insufficient activity and limited durability especially in more challenging acidic media, such as proton exchange membrane (PEM) fuel cells. Recently, metal-organic frameworks (MOFs), constructed from bridging metal ions and ligands, have emerged as a new type of attractive precursors for the synthesis of PGM-free catalysts, which has led to encouraging performance improvement. Compared to other catalyst precursors, MOF5 have well-defined crystal structure with readily tunable chemistry and contain all required elements (e.g., carbon, nitrogen, and metal). Here, we provide an account of recent innovative PGM-free catalyst design and synthesis derived from the unique MOF precursors with special emphasis on engineering nanostructure and morphology of catalysts. We aim to provide new insights into the design and synthesis of advanced PGM-free catalysts with increased density of active sites and controlled bonding in 3D frame network. In addition, we also discuss the possibility to use the well-defined MOF precursors for building up model systems to elucidate the structure-property correlations and the nature of active sites. C1 [Zhang, Hanguang; Osgood, Hannah; Wu, Gang] Univ Buffalo State Univ New York, Dept Chem & Biol Engn, Buffalo, NY 14260 USA. [Xie, Xiaohong; Shao, Yuyan] Pacific Northwest Natl Lab, Richland, WA 99352 USA. RP Wu, G (reprint author), Univ Buffalo State Univ New York, Dept Chem & Biol Engn, Buffalo, NY 14260 USA.; Shao, YY (reprint author), Pacific Northwest Natl Lab, Richland, WA 99352 USA. EM yuyan.shao@pnnl.gov; gangwu@buffalo.edu RI Shao, Yuyan/A-9911-2008; Wu, Gang/E-8536-2010 OI Shao, Yuyan/0000-0001-5735-2670; Wu, Gang/0000-0003-4956-5208 FU University at Buffalo (SUNY); NSF [CBET-1604392]; U.S. Department of Energy, Fuel Cell Technologies Office (FCTO) Incubator Program [DE-EE000696]; DOE Fuel Cell Technologies Office; Department of Energy [DE-AC05-76RLO1830] FX G. Wu acknowledges the Start-up funding from the University at Buffalo (SUNY) along with NSF (CBET-1604392) and U.S. Department of Energy, Fuel Cell Technologies Office (FCTO) Incubator Program (DE-EE000696). The work at Pacific Northwest National Laboratory (PNNL) was supported by DOE Fuel Cell Technologies Office. PNNL is operated by Battelle for the Department of Energy under Contract DEAC05-76RLO1830. NR 137 TC 1 Z9 1 U1 63 U2 63 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2211-2855 EI 2211-3282 J9 NANO ENERGY JI Nano Energy PD JAN PY 2017 VL 31 BP 331 EP 350 DI 10.1016/j.nanoen.2016.11.033 PG 20 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EJ8BE UT WOS:000393446500038 ER PT J AU Wang, KL Xu, M Gu, Y Gu, ZR Liu, J Fan, QH AF Wang, Keliang Xu, Ming Gu, Yan Gu, Zhengrong Liu, Jun Fan, Qi Hua TI Low-temperature plasma exfoliated n-doped graphene for symmetrical electrode supercapacitors SO NANO ENERGY LA English DT Article DE Plasma; Graphene; Exfoliation; N-doped; Supercapacitor ID HIGH-PERFORMANCE SUPERCAPACITORS; DOUBLE-LAYER CAPACITORS; ASYMMETRIC SUPERCAPACITOR; CARBON ELECTRODES; ENERGY DENSITY; POROUS CARBON; COMPOSITE; OXIDE; NANOSTRUCTURES; POLYANILINE AB Radio frequency (RF) dielectric barrier discharge plasma was used to exfoliate graphite oxide (GO) into graphene. The GO was synthesized from a modified Hummers method. The exfoliation occurred swiftly once the RF power and gas pressure reached a level that enabled sufficient energy transfer from the plasma to the GO. Xray diffraction (XRD) and transmission electron microscopy (TEM) confirmed that graphene or carbon nanosheets were successfully prepared. The plasma exfoliation mechanism was revealed based on the microstructure characterization and optical emission spectroscopy, which indicated that oxygen was released at the moment of exfoliation. Inspired by the success of GO exfoliation, N-doping was realized by treating polypyrrole-modified GO with plasmas. The N concentration in the resulted graphene depended strongly on the plasma gas. Of the gases studied, CH4 treated polypyrrole-modified GO (GO-PPY-CH4) contained considerable concentration of N that was beneficial to electrical double layer capacitors (EDLCs). Supercapacitors made of the N-doped graphene exhibited promising capacitive characteristics. Electrochemical measurements showed that the GO-PPY-CH4 presented an initial specific capacitance of similar to 312 F g(-1) under 0.1 A g(-1) charge/discharge current and similar to 100% retention after 1000 consecutive cycles under currents ranging from 0.1 to 10.0 A g(-1) in 6 mol L-1 KOH electrolyte. This study demonstrated that the plasma exfoliation was an efficient approach to fabricating graphene and N-doped graphene that had promising potential to be high-performance electrode materials for EDLCs. C1 [Wang, Keliang; Gu, Zhengrong] South Dakota State Univ, Agr & Biosyst Engn Dept, Brookings, SD 57007 USA. [Liu, Jun] Pacific Northwest Natl Lab, Energy Proc & Mat Div, Richland, WA 99352 USA. [Fan, Qi Hua] Michigan State Univ East Lansing, Elect Engn & Comp Engn, Chem Engn & Mat Sci Dept, E Lansing, MI 48824 USA. [Xu, Ming] PetroChina Lanzhou Petrochem Co, Lanzhou 730060, Gansu, Peoples R China. [Gu, Yan] Inst Chem Ind Forest Prod, Nanjing 21000, Jiangsu, Peoples R China. RP Gu, ZR (reprint author), South Dakota State Univ, Agr & Biosyst Engn Dept, Brookings, SD 57007 USA.; Liu, J (reprint author), Pacific Northwest Natl Lab, Energy Proc & Mat Div, Richland, WA 99352 USA.; Fan, QH (reprint author), Michigan State Univ East Lansing, Elect Engn & Comp Engn, Chem Engn & Mat Sci Dept, E Lansing, MI 48824 USA. EM zhengrong.gu@sdstate.edu; jun.liu@pnnl.gov; qfan@egr.msu.edu FU China Scholarship Council; NSF MRI award [1427888]; NSF EPSCoR Track II Dakota BioCon Center [1330840]; NSF award [1462389, 1536209]; North Central Regional Sun Grant Center at South Dakota State University through US Department of Energy Bioenergy Technologies Office [DE-FG36-08GO88073] FX This research was funded by: 1) China Scholarship Council; 2) NSF MRI award #1427888; 3) NSF EPSCoR Track II Dakota BioCon Center #1330840; 4) NSF award #1462389; 5) NSF award #1536209; 6) North Central Regional Sun Grant Center at South Dakota State University through a grant provided by the US Department of Energy Bioenergy Technologies Office under award number DE-FG36-08GO88073. NR 53 TC 0 Z9 0 U1 25 U2 25 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2211-2855 EI 2211-3282 J9 NANO ENERGY JI Nano Energy PD JAN PY 2017 VL 31 BP 486 EP 494 DI 10.1016/j.nanoen.2016.11.007 PG 9 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EJ8BE UT WOS:000393446500056 ER PT J AU Kumar, P Kaushik, A Lloyd, EP Li, SG Mattoo, R Ammerman, NC Bell, DT Perryman, AL Zandi, TA Ekins, S Ginell, SL Townsend, CA Freundlich, JS Lamichhane, G AF Kumar, Pankaj Kaushik, Amit Lloyd, Evan P. Li, Shao-Gang Mattoo, Rohini Ammerman, Nicole C. Bell, Drew T. Perryman, Alexander L. Zandi, Trevor A. Ekins, Sean Ginell, Stephan L. Townsend, Craig A. Freundlich, Joel S. Lamichhane, Gyanu TI Non-classical transpeptidases yield insight into new antibacterials SO NATURE CHEMICAL BIOLOGY LA English DT Article ID MYCOBACTERIUM-TUBERCULOSIS; MEROPENEM-CLAVULANATE; L,D-TRANSPEPTIDASE 2; BETA-LACTAMASE; CROSS-LINKING; CELL-WALL; CARBAPENEMS; PEPTIDOGLYCAN; INACTIVATION; RESISTANCE AB Bacterial survival requires an intact peptidoglycan layer, a three-dimensional exoskeleton that encapsulates the cytoplasmic membrane. Historically, the final steps of peptidoglycan synthesis are known to be carried out by D,D-transpeptidases, enzymes that are inhibited by the beta-lactams, which constitute >50% of all antibacterials in clinical use. Here, we show that the carbapenem subclass of beta-lactams are distinctly effective not only because they inhibit D,D-transpeptidases and are poor substrates for beta-lactamases, but primarily because they also inhibit non-classical transpeptidases, namely the L,D-transpeptidases, which generate the majority of linkages in the peptidoglycan of mycobacteria. We have characterized the molecular mechanisms responsible for inhibition of L,D-transpeptidases of Mycobacterium tuberculosis and a range of bacteria including ESKAPE pathogens, and used this information to design, synthesize and test simplified carbapenems with potent antibacterial activity. C1 [Kumar, Pankaj; Kaushik, Amit; Mattoo, Rohini; Ammerman, Nicole C.; Bell, Drew T.; Lamichhane, Gyanu] Johns Hopkins Univ, Dept Med, Baltimore, MD 21218 USA. [Lloyd, Evan P.; Townsend, Craig A.] Johns Hopkins Univ, Dept Chem, Charles & 34Th St, Baltimore, MD 21218 USA. [Li, Shao-Gang; Perryman, Alexander L.; Freundlich, Joel S.] Rutgers State Univ, Sch Med, Dept Physiol & Pharmacol, New Brunswick, NJ USA. [Li, Shao-Gang; Perryman, Alexander L.; Freundlich, Joel S.] Rutgers State Univ, Sch Med, Dept Med, New Brunswick, NJ USA. [Zandi, Trevor A.] Johns Hopkins Univ, Dept Biophys, Baltimore, MD USA. [Ekins, Sean] Collaborat Chem, Fuquay Varina, NC USA. [Ginell, Stephan L.] Argonne Natl Lab, Biosci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Lamichhane, G (reprint author), Johns Hopkins Univ, Dept Med, Baltimore, MD 21218 USA. EM lamichhane@jhu.edu FU NIH [R21AI111739, DP2OD008459]; US Department of Energy, Office of Biological and Environmental Research [DE-AC02-06CH11357] FX Assistance of V. Chauhan for protein expression is appreciated. We thank L. Basta for critical discussions. R aeruginosa PA14 was a kind gift from S. Lory, Harvard University. Discovery Studio was kindly provided to S.E. and J.S.F. by Biovia. This study was supported by NIH awards R21AI111739 and DP2OD008459 to G.L. Structural results shown in this report are derived in part from work performed at Argonne National Laboratory, Structural Biology Center at the Advanced Photon Source. Argonne is operated by UChicago Argonne, LLC, for the US Department of Energy, Office of Biological and Environmental Research under contract DE-AC02-06CH11357. NR 34 TC 2 Z9 2 U1 3 U2 3 PU NATURE PUBLISHING GROUP PI NEW YORK PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA SN 1552-4450 EI 1552-4469 J9 NAT CHEM BIOL JI Nat. Chem. Biol. PD JAN PY 2017 VL 13 IS 1 BP 54 EP 61 DI 10.1038/NCHEMBIO.2237 PG 8 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EJ5OI UT WOS:000393267200013 PM 27820797 ER PT J AU Schoneberg, J Lee, IH Iwasa, JH Hurley, JH AF Schoneberg, Johannes Lee, Il-Hyung Iwasa, Janet H. Hurley, James H. TI Reverse-topology membrane scission by the ESCRT proteins SO NATURE REVIEWS MOLECULAR CELL BIOLOGY LA English DT Review ID MULTIVESICULAR BODY BIOGENESIS; ENDOSOME-ASSOCIATED COMPLEX; AAA ATPASE VPS4; STRUCTURAL BASIS; SORTING COMPLEX; CYTOKINETIC ABSCISSION; III CHMP3; TRAFFICKING COMPLEX; HELICAL STRUCTURES; PLASMA-MEMBRANE AB The narrow membrane necks formed during viral, exosomat and intra-endosomal budding from membranes, as well as during cytokinesis and related processes, have interiors that are contiguous with the cytosol. Severing these necks involves action from the opposite face of the membrane as occurs during the well-characterized formation of coated vesicles. This 'reverse' (or Inverse')-topology membrane scission is carried out by the endosomal sorting complex required for transport (ESCRT) proteins, which form filaments, flat spirals, tubes and conical funnels that are thought to direct membrane remodelling and scission. Their assembly, and their disassembly by the ATPase vacuolar protein sorting-associated 4 (VPS4) have been intensively studied, but the mechanism of scission has been elusive. New insights from cryo-electron microscopy and various types of spectroscopy may finally be close to rectifying this situation. C1 [Schoneberg, Johannes; Lee, Il-Hyung; Hurley, James H.] Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA. [Schoneberg, Johannes; Lee, Il-Hyung; Hurley, James H.] Univ Calif Berkeley, Calif Inst Quantitat Biosci, Berkeley, CA 94720 USA. [Iwasa, Janet H.] Univ Utah, Salt Lake City, UT 84112 USA. [Hurley, James H.] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. RP Hurley, JH (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA.; Hurley, JH (reprint author), Univ Calif Berkeley, Calif Inst Quantitat Biosci, Berkeley, CA 94720 USA.; Hurley, JH (reprint author), Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. EM jimhurley@berkeley.edu FU US National Institutes of Health [AI112442]; Center for the Structural Biology of Cellular Host Elements in Egress, Trafficking, and Assembly of HIV (CHEETAH), US National Institutes of Health [GM082545] FX Research on endosomal sorting complexes required for transport (ESCRTs) in the Hurley laboratory is supported by the US National Institutes of Health, grant AI112442. J.H.I. is supported by the Center for the Structural Biology of Cellular Host Elements in Egress, Trafficking, and Assembly of HIV (CHEETAH), US National Institutes of Health, grant GM082545. NR 110 TC 1 Z9 1 U1 0 U2 0 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1471-0072 EI 1471-0080 J9 NAT REV MOL CELL BIO JI Nat. Rev. Mol. Cell Biol. PD JAN PY 2017 VL 18 IS 1 BP 5 EP 17 DI 10.1038/nrm.2016.121 PG 13 WC Cell Biology SC Cell Biology GA EJ5OL UT WOS:000393267500006 PM 27703243 ER PT J AU Sin, M Capote, R Herman, MW Trkov, A AF Sin, M. Capote, R. Herman, M. W. Trkov, A. TI Modelling Neutron-induced Reactions on U232-237 from 10 keV up to 30 MeV SO NUCLEAR DATA SHEETS LA English DT Article ID FISSION CROSS-SECTIONS; CHANNEL OPTICAL-MODEL; OR-EQUAL-TO; ACTINIDE NUCLEI; ROTATIONAL BANDS; URANIUM ISOTOPES; DATA LIBRARY; 3RD MINIMUM; U-235; SCATTERING AB Comprehensive calculations of cross sections for neutron-induced reactions on U232-237 targets are performed in the 10 keV-30 MeV incident energy range with the code EMPIRE-3.2 Malta. The advanced modelling and consistent calculation scheme are aimed at improving our knowledge of the neutron scattering and emission cross sections, and to assess the consistency of available evaluated libraries for light uranium isotopes. The reaction model considers a dispersive optical potential (RIPL 2408) that couples from five (even targets) to nine (odd targets) levels of the ground state rotational band, and a triple-humped fission barrier with absorption in the wells described within the optical model for fission. A modified Lorentzian model (MLO) of the radiative strength function and Enhanced Generalized Superfluid Model nuclear level densities are used in Hauser-Feschbach calculations of the compound-nuclear decay that include width fluctuation corrections. The starting values for the model parameters are retrieved from RIPL. Excellent agreement with available experimental data for neutron emission and fission is achieved, giving confidence that the quantities for which there is no experimental information are also accurately predicted. Deficiencies in existing evaluated libraries are highlighted. C1 [Sin, M.] Univ Bucharest, Fac Phys, Bucharest, Romania. [Capote, R.; Trkov, A.] IAEA, NAPC Nucl Data Sect, A-1400 Vienna, Austria. [Herman, M. W.] Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA. RP Capote, R (reprint author), IAEA, NAPC Nucl Data Sect, A-1400 Vienna, Austria. EM r.capotenoy@iaea.org FU European Commission [FP7-605203] FX The work of M.S. was partially supported by the European Commission under the contracts CHANDA (EURATOM No. FP7-605203). One of us (RC) would like to thanks E. Sh. Soukhovitskii, J. M. Quesada, and S. Chiba for their fruitful collaboration on development of optical model potentials that are the backbone of our cross-section calculations. NR 190 TC 0 Z9 0 U1 2 U2 2 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0090-3752 EI 1095-9904 J9 NUCL DATA SHEETS JI Nucl. Data Sheets PD JAN PY 2017 VL 139 SI SI BP 138 EP 170 DI 10.1016/j.nds.2017.01.003 PG 33 WC Physics, Nuclear SC Physics GA EJ5JS UT WOS:000393254900004 ER PT J AU Pierson, BD Greenwood, LR Flaska, M Pozzi, SA AF Pierson, B. D. Greenwood, L. R. Flaska, M. Pozzi, S. A. TI Fission Product Yields from Th-232, U-238, and U-235 Using 14 MeV Neutrons SO NUCLEAR DATA SHEETS LA English DT Article ID ACTIVATION-ANALYSIS; NUCLEAR-DATA; 14.8-MEV NEUTRONS; DECAY; SYSTEM; RADIONUCLIDES; DEFORMATION; COINCIDENCE; LOHENGRIN; FACILITY AB Neutron-induced fission yield studies using deuterium-tritium fusion-produced 14 MeV neutrons have not yet directly measured fission yields from fission products with half-lives on the order of seconds (far from the line of nuclear stability). Fundamental data of this nature are important for improving and validating the current models of the nuclear fission process. Cyclic neutron activation analysis (CNAA) was performed on three actinide targets thorium-oxide, depleted uranium metal, and highly enriched uranium metal at the University of Michigan's Neutron Science Laboratory (UM-NSL) using a pneumatic system and Thermo-Scientific D711 accelerator-based fusion neutron generator. This was done to measure the fission yields of short-lived fission products and to examine the differences between the delayed fission product signatures of the three actinides. The measured data were compared against previously published results for Kr-89, -90, and -92 and Xe-138, -139, and -140. The average percent deviation of the measured values from the Evaluated Nuclear Data Files VII.1 (ENDF/B-VII.1) for thorium, depleted-uranium, and highly-enriched uranium were -10.2%, 4.5%, and -12.9%, respectively. In addition to the measurements of the six known fission products, 23 new fission yield measurements from As-84 to La-146 are presented. C1 [Pierson, B. D.; Pozzi, S. A.] Univ Michigan, Dept Nucl Engn & Radiol Sci, 2355 Bonisteel Blvd, Ann Arbor, MI 48109 USA. [Pierson, B. D.; Greenwood, L. R.] Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA. [Flaska, M.] Penn State Univ, Dept Mech & Nucl Engn, 227 Reber Bldg, University Pk, PA 16802 USA. RP Pierson, BD (reprint author), Univ Michigan, Dept Nucl Engn & Radiol Sci, 2355 Bonisteel Blvd, Ann Arbor, MI 48109 USA.; Pierson, BD (reprint author), Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA. EM bpnuke@umich.edu FU U.S. Department of Homeland Security [2012-DN-130-NF0001-02] FX The authors would like to acknowledge Amanda Prinke and Sean Stave from Pacific Northwest National Laboratory for their assistance in revising the draft and analyses. This material is based upon work supported by the U.S. Department of Homeland Security under the Grant Award Number, 2012-DN-130-NF0001-02. This support does not constitute an express or implied endorsement on the part of the Government. NR 73 TC 0 Z9 0 U1 2 U2 2 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0090-3752 EI 1095-9904 J9 NUCL DATA SHEETS JI Nucl. Data Sheets PD JAN PY 2017 VL 139 SI SI BP 171 EP 189 DI 10.1016/j.nds.2017.01.004 PG 19 WC Physics, Nuclear SC Physics GA EJ5JS UT WOS:000393254900005 ER PT J AU Barnett, J Watson, JP Woodruff, DL AF Barnett, Jason Watson, Jean-Paul Woodruff, David L. TI BBPH: Using progressive hedging within branch and bound to solve multi-stage stochastic mixed integer programs SO OPERATIONS RESEARCH LETTERS LA English DT Article DE Stochastic programming; Progressive hedging; Branch and bound AB Progressive hedging, though an effective heuristic for solving stochastic mixed integer programs (SMIPs), is not guaranteed to converge in this case. Here, we describe BBPH, a branch and bound algorithm that uses PH at each node in the search tree such that, given sufficient time, it will always converge to a globally optimal solution. In addition to providing a theoretically convergent "wrapper" for PH applied to SMIPs, computational results demonstrate that for some difficult problem instances branch and bound can find improved solutions after exploring only a few nodes. (C) 2016 Elsevier B.V. All rights reserved. C1 [Barnett, Jason] Univ Calif Davis, Dept Appl Math, Davis, CA 95616 USA. [Watson, Jean-Paul] Sandia Natl Labs, Discrete Math & Optimizat Dept, Albuquerque, NM 87185 USA. [Woodruff, David L.] Univ Calif Davis, Grad Sch Management, Davis, CA 95616 USA. RP Woodruff, DL (reprint author), Univ Calif Davis, Grad Sch Management, Davis, CA 95616 USA. EM jpbarnett@math.ucdavis.edu; jwatson@sandia.gov; dlwoodruff@ucdavis.edu FU US Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Applied Mathematics program [KJ0401000]; United States Department of Energy's National Nuclear Security Administration [DE-AC04-94-AL85000] FX The research was supported in part by the US Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Applied Mathematics program under contract number KJ0401000 through the Project "Multifaceted Mathematics for Complex Energy Systems". Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94-AL85000. NR 15 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-6377 EI 1872-7468 J9 OPER RES LETT JI Oper. Res. Lett. PD JAN PY 2017 VL 45 IS 1 BP 34 EP 39 DI 10.1016/j.orl.2016.11.006 PG 6 WC Operations Research & Management Science SC Operations Research & Management Science GA EJ9GK UT WOS:000393534400007 ER PT J AU Cybinska, J Guzik, M Lorbeer, C Zych, E Guyot, Y Boulon, G Mudring, AV AF Cybinska, J. Guzik, M. Lorbeer, C. Zych, E. Guyot, Y. Boulon, G. Mudring, A. -V. TI Design of LaPO4:Nd3+ materials by using ionic liquids SO OPTICAL MATERIALS LA English DT Article DE Orthophosphates; Ionic liquids assisted synthesis; Neodymium doping; NIR emitting phosphors ID ENERGY-TRANSFER PROCESSES; DOUBLE PHOSPHATES; LUMINESCENCE PROPERTIES; CRYSTAL; SPECTROSCOPY; LASER; NANOCRYSTALS; DEPENDENCE; ROUTE; PROBE AB Monoclinic monazite-type Nd3+-doped lanthanum orthophosphate (LaPO4:Nd3+) nanoparticles were prepared by microwave treatment of simple lanthanide precursors such as Nd(OAc)(3)center dot xH(2)O, OAc = acetate) with task-specific dihydrogen phosphate ionic liquids (ILs) 1-butyl-1-methylpyrrolidinium dihydrogenphosphate- BmPyrH(2)PO(4) (IL1) and 2-hydroxyethyl-N,N,N-trimethylammonium, [choline][H2PO4) (112) as the reaction medium, reactant and in-situ nanoparticle stabilizer. This synthesis route possesses many advantages as it is a fast and facile preparation method of the desired phosphate nanomaterials without the necessity for post-reaction heat treatment to obtain the anhydrous high temperature monazite phosphate phase. The nano-sized phosphors Nd3+:LaPO4 were carefully analyzed by the powder X-ray diffraction, electron microscopy and spectroscopic techniques taking advantage of the Nd3+ spectroscopic probe to analyze in detail the structural properties. Applied high resolution low temperature absorption and emission techniques allowed to complete the structural information unavailable from the XRD powder patterns. A clear influence of the used task-specific dihydrogen phosphate ILs on the structure, morphology, luminescence intensity and lifetimes of the obtained Nd3+:LaPO4 was found. It is worth noting that the Nd3+ luminescence in LaPO4 has never been reported up to now. (C) 2016 Elsevier B.V. All rights reserved. C1 [Cybinska, J.; Guzik, M.; Guyot, Y.] Univ Wroclaw, Fac Chem, 14 F Joliot Curie, PL-50383 Wroclaw, Poland. [Cybinska, J.] EIT, Wroclaw Res Ctr, Stablowicka 147, PL-54066 Wroclaw, Poland. [Lorbeer, C.] Ruhr Univ Bochum, Bochum, Germany. [Guyot, Y.; Boulon, G.] Univ Claude Bernard Lyon1, CNRS, Inst Lumiere Mat, F-69622 Villeurbanne, France. [Mudring, A. -V.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. [Mudring, A. -V.] Crit Mat Inst, Ames Lab, Ames, IA 50011 USA. RP Cybinska, J (reprint author), Univ Wroclaw, Fac Chem, 14 F Joliot Curie, PL-50383 Wroclaw, Poland. EM joanna.cybinska@chem.uni.wroc.pl FU European Regional Development Fund within the Innovative Economy Program [POIG.01.01.02-02-006/09]; Critical Materials Institute, an Energy Innovation Hub - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office FX Joanna Cybinska and Malgorzata Guzik would like to express their gratitude to professor Georges Boulon for His support and years of very fruitful collaboration and friendship. We (J.C., M.G., E.Z.) wish to thank for support by POIG.01.01.02-02-006/09 project co-funded by European Regional Development Fund within the Innovative Economy Program. This financial supports is gratefully acknowledged. The authors express the gratitude to Dr Lukasz Marciniak from Institute of Low Temperature and Structure Research of Polish Academy of Science in Wroclaw for some help in measurements of luminescence. This work is supported in part (A.-V.M.) by the Critical Materials Institute, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office. NR 34 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0925-3467 EI 1873-1252 J9 OPT MATER JI Opt. Mater. PD JAN PY 2017 VL 63 SI SI BP 76 EP 87 DI 10.1016/j.optmat.2016.09.025 PG 12 WC Materials Science, Multidisciplinary; Optics SC Materials Science; Optics GA EJ1ZS UT WOS:000393010000012 ER PT J AU Pinzon, JI Nunez-Cornu, FJ Rowe, CA AF Pinzon, Juan I. Nunez-Cornu, Francisco J. Rowe, Charlotte A. TI Magma intrusion near Volcan Tancitaro: Evidence from seismic analysis SO PHYSICS OF THE EARTH AND PLANETARY INTERIORS LA English DT Article DE Volcanic seismicity; Magmatic intrusion; Michoacan monogenetic volcanic field; Seismic swarm ID EARTHQUAKE SWARMS; CENTRAL MEXICO; MICHOACAN; TECTONICS; FIELD; RIDGE AB Between May and June 2006, an earthquake swarm occurred near Volcan Tancitaro in Mexico, which was recorded by a temporary seismic deployment known as the MARS network. We located 1000 events from this seismic swarm. Previous earthquake swarms in the area were reported in the years 1997, 1999 and 2000. We relocate and analyze the evolution and properties of the 2006 earthquake swarm, employing a waveform cross-correlation-based phase repicking technique. Hypocenters from 911 events were located and divided into eighteen families having a correlation coefficient at or above 0.75. 90% of the earthquakes provide at least sixteen phase picks. We used the single-event location code Hypo71 and the P-wave velocity model used by the Jalisco Seismic and Accelerometer Network to improve hypocenters based on the correlation-adjusted phase arrival times. We relocated 121 earthquakes, which show clearly two clusters, between 9-10 km and 3-4 km depth respectively. The average location error estimates are <1 km epicentrally, and <2 km in depth, for the largest event in each cluster. Depths of seismicity migrate upward from 16 to 3.5 km and exhibit a NE-SW trend. The swarm first migrated toward Paricutin Volcano but by mid June began propagating back toward Volcan Tancitaro. In addition to its persistence, noteworthy aspects of this swarm include a quasi-exponential increase in the rate of activity within the first 15 days; a b-value of 1.47; a jug-shaped hypocenter distribution; a shoaling rate of similar to 5 km/month within the deeper cluster, and a composite focal mechanism solution indicating largely reverse faulting. These features of the swarm suggest a magmatic source elevating the crustal strain beneath Volcan Tancitaro. (C) 2016 Elsevier B.V. All rights reserved. C1 [Pinzon, Juan I.; Nunez-Cornu, Francisco J.] Univ Guadalajara, Ctr Sismol & Volcanol Occidente, Puerto Vallarta, Mexico. [Rowe, Charlotte A.] Los Alamos Natl Lab, Los Alamos, NM USA. RP Pinzon, JI (reprint author), Univ Guadalajara, Ctr Sismol & Volcanol Occidente, Puerto Vallarta, Mexico. EM juanpvmelak@gmail.com FU Red Sismologica Telemetrica de Jalisco - RESAJ, CONACyT-FOMIXJal [2008 - 09 - 96538]; CONACyT-FOMIXJal [2012 - 08 189963, 2012 - 08 - 189963]; MCI Espafia [CGL2011 - 29474 - CO2 - 01] FX This study was supported by Red Sismologica Telemetrica de Jalisco - RESAJ, CONACyT-FOMIXJal (2008 - 09 - 96538). "Maestria en Ciencias en Geofisica", CONACyT-FOMIXJal (2012 - 08 189963). "Caracterizacion del peligro sismico y tsunamigenico asociado a la estructura cortical del contacto Placa de Rivera-Bloque de Jalisco (TSUJAL)", CONACyT-FOMIXJal (2012 - 08 - 189963), MCI Espafia (CGL2011 - 29474 - CO2 - 01). The facilities of the Incorporated Research Institutes in Seismology (IRIS) Data Services, and specifically the IRIS Data Management Center, were used for access to waveforms, related metadata, and/or derived products used in this study. This is Los Alamos National Laboratory Publication LA-UR-15-27784. NR 52 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0031-9201 EI 1872-7395 J9 PHYS EARTH PLANET IN JI Phys. Earth Planet. Inter. PD JAN PY 2017 VL 262 BP 66 EP 79 DI 10.1016/j.pepi.2016.11.004 PG 14 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EJ5HM UT WOS:000393248400006 ER PT J AU Pitchford, LC Alves, LL Bartschat, K Biagi, SF Bordage, MC Bray, I Brion, CE Brunger, MJ Campbell, L Chachereau, A Chaudhury, B Christophorou, LG Carbone, E Dyatko, NA Franck, CM Fursa, DV Gangwar, RK Guerra, V Haefliger, P Hagelaar, GJM Hoesl, A Itikawa, Y Kochetov, IV McEachran, RP Morgan, WL Napartovich, AP Puech, V Rabie, M Sharma, L Srivastava, R Stauffer, AD Tennyson, J de Urquijo, J van Dijk, J Viehland, LA Zammit, MC Zatsarinny, O Pancheshnyi, S AF Pitchford, Leanne C. Alves, Luis L. Bartschat, Klaus Biagi, Stephen F. Bordage, Marie-Claude Bray, Igor Brion, Chris E. Brunger, Michael J. Campbell, Laurence Chachereau, Alise Chaudhury, Bhaskar Christophorou, Loucas G. Carbone, Emile Dyatko, Nikolay A. Franck, Christian M. Fursa, Dmitry V. Gangwar, Reetesh K. Guerra, Vasco Haefliger, Pascal Hagelaar, Gerjan J. M. Hoesl, Andreas Itikawa, Yukikazu Kochetov, Igor V. McEachran, Robert P. Morgan, W. Lowell Napartovich, Anatoly P. Puech, Vincent Rabie, Mohamed Sharma, Lalita Srivastava, Rajesh Stauffer, Allan D. Tennyson, Jonathan de Urquijo, Jaime van Dijk, Jan Viehland, Larry A. Zammit, Mark C. Zatsarinny, Oleg Pancheshnyi, Sergey TI LXCat: an Open-Access, Web-Based Platform for Data Needed for Modeling Low Temperature Plasmas SO PLASMA PROCESSES AND POLYMERS LA English DT Review DE cold plasma; modeling; on-line databases; scattering cross sections; transport coefficients ID ELECTRON-IMPACT EXCITATION; INTEGRAL CROSS-SECTIONS; LOW-ENERGY-ELECTRON; HEAVY NOBLE-GASES; TRANSPORT-COEFFICIENTS; NITRIC-OXIDE; VIBRATIONAL-EXCITATION; BOLTZMANN-EQUATION; AURORAL CONDITIONS; SWARM PARAMETERS AB LXCat is an open-access platform () for curating data needed for modeling the electron and ion components of technological plasmas. The data types presently supported on LXCat are scattering cross sections and swarm/transport parameters, ion-neutral interaction potentials, and optical oscillator strengths. Twenty-four databases contributed by different groups around the world can be accessed on LXCat. New contributors are welcome; the database contributors retain ownership and are responsible for the contents and maintenance of the individual databases. This article summarizes the present status of the project. C1 [Pitchford, Leanne C.; Hagelaar, Gerjan J. M.] CNRS, Lab Plasma & Convers Energie LAPLACE, 118 Route Narbonne, F-31062 Toulouse, France. [Pitchford, Leanne C.; Hagelaar, Gerjan J. M.] Univ Toulouse, 118 Route Narbonne, F-31062 Toulouse, France. [Alves, Luis L.; Guerra, Vasco] Univ Lisbon, Inst Super Tecn, Inst Plasmas & Fusao Nucl, Ave Rovisco Pais, P-1049001 Lisbon, Portugal. [Bartschat, Klaus; Zatsarinny, Oleg] Drake Univ, Dept Phys & Astron, Des Moines, IA 50311 USA. [Biagi, Stephen F.] Univ Liverpool, Oliver Lodge Lab, Liverpool L69 3BX, Merseyside, England. [Bordage, Marie-Claude] INSERM, UMR CRCT 1037, F-31037 Toulouse, France. [Bordage, Marie-Claude] Univ Toulouse III Paul Sabatier, UMR CRCT 1037, F-31037 Toulouse, France. [Bray, Igor; Fursa, Dmitry V.] Curtin Univ, Curtin Inst Computat, Perth, WA 6102, Australia. [Bray, Igor; Fursa, Dmitry V.] Curtin Univ, Dept Phys Astron & Med Radiat Sci, Perth, WA 6102, Australia. [Brion, Chris E.] Univ British Columbia, Dept Chem, Vancouver, BC V6T 1Z1, Canada. [Brunger, Michael J.; Campbell, Laurence] Flinders Univ S Australia, Sch Chem & Phys Sci, GPO Box 2100, Adelaide, SA 5001, Australia. [Brunger, Michael J.] Univ Malaya, Inst Math Sci, Kuala Lumpur 50603, Malaysia. [Chachereau, Alise; Franck, Christian M.; Haefliger, Pascal; Hoesl, Andreas; Rabie, Mohamed] Swiss Fed Inst Technol, Power Syst & High Voltage Labs, Phys Str 3, CH-8092 Zurich, Switzerland. [Chaudhury, Bhaskar] DA IICT, Gandhinagar 382007, India. [Christophorou, Loucas G.] Acad Athens, 28 Panepistimiou St, Athens 10679, Greece. [Carbone, Emile] Ruhr Univ Bochum, Inst Plasma & Atom Phys, D-44780 Bochum, Germany. [Dyatko, Nikolay A.; Kochetov, Igor V.; Napartovich, Anatoly P.] State Res Ctr Russian Federat, Troitsk Inst Innovat & Fus Res, Pushkovykh Str,Prop 12, Moscow 142190, Russia. [Gangwar, Reetesh K.; Sharma, Lalita; Srivastava, Rajesh] Indian Inst Technol, Dept Phys, Roorkee 247667, Uttar Pradesh, India. [Itikawa, Yukikazu] Inst Space & Astronaut Sci, Sagamihara, Kanagawa 2525210, Japan. [McEachran, Robert P.] Australian Natl Univ, Res Sch Phys & Engn, Plasma & Positron Res Lab, Canberra, ACT 0200, Australia. [Morgan, W. Lowell] Kinema Res & Software LLC, POB 1147, Monument, CO 80132 USA. [Puech, Vincent] CNRS, Lab Phys Gaz & Plasmas, F-91405 Orsay, France. [Puech, Vincent] Univ Paris 11, F-91405 Orsay, France. [Stauffer, Allan D.] York Univ, Dept Phys & Astron, Toronto, ON M3J 1P3, Canada. [Tennyson, Jonathan] UCL, Dept Phys & Astron, London WC1E 6BT, England. [de Urquijo, Jaime] Univ Nacl Autonoma Mexico, Inst Ciencias Fis, Cuernavaca 62251, Morelos, Mexico. [van Dijk, Jan] Eindhoven Univ Technol, Dept Appl Phys, POB 513, NL-5600 MB Eindhoven, Netherlands. [Viehland, Larry A.] Chatham Univ, Dept Sci, Pittsburgh, PA 15232 USA. [Zammit, Mark C.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Pancheshnyi, Sergey] ABB Corp Res, Segelhofstr 1, CH-5405 Baden, Switzerland. [Gangwar, Reetesh K.] Weizmann Inst Sci, Dept Particle Phys & Astrophys, IL-7610001 Rehovot, Israel. RP Pitchford, LC (reprint author), CNRS, Lab Plasma & Convers Energie LAPLACE, 118 Route Narbonne, F-31062 Toulouse, France.; Pitchford, LC (reprint author), Univ Toulouse, 118 Route Narbonne, F-31062 Toulouse, France. EM leanne.pitchford@laplace.univ-tlse.fr RI Tennyson, Jonathan/I-2222-2012 OI Tennyson, Jonathan/0000-0002-4994-5238 FU LAPLACE (CNRS); LAPLACE (University of Toulouse); Portuguese FCT-Fundacao para a Ciencia e a Tecnologia [UID/FIS/50010/2013]; United States National Science Foundation [PHY-1403245, PHY-1520970]; XSEDE allocation [PHY-090031]; PHY-090031. The Natural Sciences and Engineering Research Council of Canada; Australian Research Council; A. von Humboldt foundation; STAE RTRA in Toulouse; IAEA Vienna; DAE-BRNS; Government of India; ALSTOM Grid GmbH; Pfiffner AG; ABB Switzerland; UK Science and Technology Facilities Council (STFC) [ST/F011687, ST/I000151, ST/K004069] FX The LXCat master server in Toulouse, France was purchased by the CNRS Reseau des Plasmas Froids, and since 2013 the Eindhoven University of Technology has maintained a mirror site. Excellent technical assistance for the project was provided Sanchita Chowdhury during her stay at LAPLACE. LCP, MCB, and GJMH would like to acknowledge LAPLACE (CNRS and University of Toulouse) for providing some funds for travel and exchange visits. The work of LLA and VG was partially supported by the Portuguese FCT-Fundacao para a Ciencia e a Tecnologia under Project UID/FIS/50010/2013. The work of OZ and KB was supported by the United States National Science Foundation under grants PHY-1403245 and PHY-1520970, as well as the XSEDE allocation PHY-090031. The Natural Sciences and Engineering Research Council of Canada is acknowledged for having supported the work of CEB and the work of ADS. MJB and LC thank the Australian Research Council for funding. EC would like to thank the A. von Humboldt foundation for a postdoctoral fellowship. The work of BC was partially supported by the STAE RTRA in Toulouse. RS and LS are thankful for support from IAEA Vienna, DAE-BRNS and the Government of India. JdeU acknowledges PAPIIT IN111014. ETHZ is financially supported by ALSTOM Grid GmbH, Pfiffner AG and ABB Switzerland. The work at UCL was supported by the UK Science and Technology Facilities Council (STFC) under grants ST/F011687, ST/I000151, and ST/K004069). NR 123 TC 1 Z9 1 U1 4 U2 4 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1612-8850 EI 1612-8869 J9 PLASMA PROCESS POLYM JI Plasma Process. Polym. PD JAN PY 2017 VL 14 IS 1-2 AR UNSP 1600098 DI 10.1002/ppap.201600098 PG 17 WC Physics, Applied; Physics, Fluids & Plasmas; Physics, Condensed Matter; Polymer Science SC Physics; Polymer Science GA EJ4KC UT WOS:000393184600003 ER PT J AU Bourne, NK Garcea, SC Eastwood, DS Parry, S Rau, C Withers, PJ McDonald, SA Brown, EN AF Bourne, N. K. Garcea, S. C. Eastwood, D. S. Parry, S. Rau, C. Withers, P. J. McDonald, S. A. Brown, E. N. TI On compression and damage evolution in two thermoplastics SO PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES LA English DT Article DE Taylor impact; thermoplastic; dynamic response ID FLAT-ENDED PROJECTILES; POLYETHER ETHER KETONE; DYNAMIC YIELD-STRESS; TAYLOR IMPACT; STRAIN-RATE; MECHANICAL-PROPERTIES; TEMPERATURE; DEPENDENCE; RATES; PEEK AB The well-known Taylor cylinder impact test, which follows the impact of a flat-ended cylindrical rod onto a rigid stationary anvil, is conducted over a range of impact speeds for two polymers, polytetrafluoroethylene (PTFE) and polyetheretherketone (PEEK). In previous work, experiments and a model were developed to capture the deformation behaviour of the cylinder after impact. These works showed a region in which spatial and temporal variation of both longitudinal and radial deformation provided evidence of changes in phase within the material. In this further series of experiments, this region is imaged in a range of impacted targets at the Diamond synchrotron. Further techniques were fielded to resolve compressed regions within the recovered polymer cylinders that showed a fracture zone in the impact region. The combination of macroscopic high-speed photography and three-dimensional X-ray imaging has identified the development of failure with these polymers and shown that there is no abrupt transition in behaviours but rather a continuous range of responses to competing operating mechanisms. The behaviours noted in PEEK in these polymers show critical gaps in understanding of polymer high strain-rate response. C1 [Bourne, N. K.; Garcea, S. C.; Eastwood, D. S.; Parry, S.; Withers, P. J.; McDonald, S. A.] Univ Manchester, Sch Mat, Rutherford Appleton Lab, Didcot OX11 0FA, Oxon, England. [Rau, C.] Diamond Light Source Ltd, Harwell Sci & Innovat Campus, Harwell OX11 0DE, Berks, England. [Parry, S.] Def Sci & Technol Org, Adelaide, SA, Australia. [Brown, E. N.] Los Alamos Natl Lab, Explos Sci & Shock Phys Div, Los Alamos, NM USA. RP Bourne, NK (reprint author), Univ Manchester, Sch Mat, Rutherford Appleton Lab, Didcot OX11 0FA, Oxon, England. EM neil.bourne@manchester.ac.uk OI Bourne, Neil/0000-0002-8883-1196 FU EPSRC [EPSRC EP/I02249X/1, EP/M010619/1] FX We acknowledge the EPSRC for the RCaH project funding EPSRC EP/I02249X/1 and platform grant funding EP/M010619/1. We acknowledge Diamond Light Source for time on beamline I13-2 under proposal MT12203. NR 30 TC 0 Z9 0 U1 3 U2 3 PU ROYAL SOC PI LONDON PA 6-9 CARLTON HOUSE TERRACE, LONDON SW1Y 5AG, ENGLAND SN 1364-5021 EI 1471-2946 J9 P ROY SOC A-MATH PHY JI Proc. R. Soc. A-Math. Phys. Eng. Sci. PD JAN 1 PY 2017 VL 473 IS 2197 AR 20160495 DI 10.1098/rspa.2016.0495 PG 15 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EJ7JI UT WOS:000393397400004 PM 28265185 ER PT J AU Yang, Y Yang, F Sun, CJ Zhao, HR Hao, SJ Brown, DE Zhang, J Ren, Y AF Yang, Ying Yang, Feng Sun, Cheng-Jun Zhao, Hairui Hao, Shijie Brown, Dennis E. Zhang, Jiao Ren, Yang TI Ru-Fe alloy mediated alpha-Fe2O3 particles on mesoporous carbon nanofibers as electrode materials with superior capacitive performance SO RSC ADVANCES LA English DT Article ID RAY-ABSORPTION SPECTROSCOPY; OXYGEN REDUCTION REACTION; METAL-ORGANIC FRAMEWORK; SINGLE-ATOM CATALYSIS; LITHIUM-ION BATTERIES; SUPERCAPACITOR ELECTRODES; NANOPOROUS CARBON; GREEN SYNTHESIS; OXIDE; NANOPARTICLES AB We herein first report Ru-Fe alloy mediated alpha-Fe2O3 particles on mesoporous carbon nanofibers (RuFe@ Fe2O3/ mCNF) as electrode materials. Such ternary composites are facilely fabricated by skillful construction of Ru, Fe-containing zinc-trimesic acid metal organic framework fibers before one-step pyrolysis. The resulting RuFe@ Fe2O3 particles (20-33 nm) are evenly dispersed and firmly embedded into mesoporous carbon nanofibers formed simultaneously. In-depth characterization reveals that the RuFe@ Fe2O3 particles are mainly Ru(+ 3) substituted a-Fe2O3, present on the periphery of Ru-Fe alloys. Particle size, as well as composite porosity and conductivity are readily tailored by controlling the feed ratio of RuCl3 to FeCl3. The elaborately fabricated RuFe@ Fe2O3/ mCNF-25% (25 at% Ru in total metals) delivers a large specific capacitance of 285 F g(-1) at the scan rate of 1 mV s(-1) and a high energy density up to 47.6 W h kg(-1) at the current density of 0.25 A g(-1). It also shows good rate capability and outstanding cycling stability up to 5000 times (only 4.7% loss). Such a electrode has great potential for practical applications in electrochemical capacitors. C1 [Yang, Ying; Yang, Feng; Zhao, Hairui; Hao, Shijie; Zhang, Jiao] China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China. [Sun, Cheng-Jun; Ren, Yang] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Brown, Dennis E.] Northern Illinois Univ, Dept Phys, De Kalb, IL 60115 USA. RP Yang, Y (reprint author), China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China. EM catalyticscience@163.com FU National Natural Science Foundation of China [21303229, 51471187, 51571211]; Beijing Natural Science Foundation [2152025, 2152026]; Science Foundation of China University of Petroleum, Beijing [2462013YJRC018]; University of Washington; Advanced Photon Source; U.S. DOE [DE-AC02-06CH11357] FX The authors gratefully acknowledge financial support from the National Natural Science Foundation of China (21303229, 51471187, 51571211), Beijing Natural Science Foundation (2152025, 2152026), and Science Foundation of China University of Petroleum, Beijing (2462013YJRC018). Sector 20 facilities at the Advanced Photon Source, and research at these facilities, are supported by the US Department of Energy-Basic Energy Sciences, the Canadian Light Source and its funding partners, the University of Washington, and the Advanced Photon Source. Use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory, supported by the U.S. DOE under Contract No. DE-AC02-06CH11357, is also acknowledged. NR 44 TC 0 Z9 0 U1 18 U2 18 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2017 VL 7 IS 12 BP 6818 EP 6826 DI 10.1039/c6ra27324f PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA EK2KK UT WOS:000393756000003 ER PT J AU Guan, QQ Li, Y Chen, Y Shi, YZ Gu, JJ Li, B Miao, RR Chen, QL Ning, P AF Guan, Qingqing Li, Yi Chen, Yuan Shi, Yuzhen Gu, Junjie Li, Bin Miao, Rongrong Chen, Qiuling Ning, Ping TI Sulfonated multi-walled carbon nanotubes for biodiesel production through triglycerides transesterification SO RSC ADVANCES LA English DT Article ID FATTY-ACID-COMPOSITION; WASTE COOKING OIL; REACTION-KINETICS; MASS-TRANSFER; CATALYSTS; ETHANOL; ESTERIFICATION; OPTIMIZATION; EQUILIBRIUM; PERFORMANCE AB Effective solid acid catalysts play a key role to produce high-quality biodiesel through triglyceride transesterification. The present work describes a facile technique for the synthesis of a high-performing sulfonated multi-walled carbon nanotube (S-MWCNTs) solid acid catalyst for fatty acid ethyl ester (biodiesel) production. The results indicated that S-MWCNTs possessed high acidity due to their polycyclic textural matrix. An overall conversion of 97.8% is achieved for triglycerides at 1 h, 150 degrees C using 3.7 wt% of catalyst in ethanol, outperforming its counterpart catalysts, such as hydrothermal carbonization synthesized sulfonated carbon and metal oxide catalyst WO3/ZrO2. This superior performance is a result of the high acidity that S-MWCNTs possess, stemming from their polycyclic textural matrix. The catalyst was fully characterized by BET, FT-IR, XPS and TEM measurements to understand and evaluate their physical and structural properties. Combining activity and characterization data enables the postulation of the following reaction mechanisms for triglyceride transesterification based on S-MWCNTs: SO3H groups first absorb triglycerides and ethanol through the interaction between the acid sites and the atomic oxygen. The carbonyl carbon was then attacked by the nucleophilic ethanol to produce fatty acidethyl ester (CH3CH2COOR), the final product. Findings from this work provide useful insights on designing effective solid acid catalysts via facile synthesis and regeneration protocol for the transesterification of triglyceride to produce biodiesels. C1 [Guan, Qingqing; Li, Yi; Shi, Yuzhen; Gu, Junjie; Li, Bin; Miao, Rongrong; Chen, Qiuling; Ning, Ping] Kunming Univ Sci & Technol, Fac Environm Sci & Engn, Collaborat Innovat Ctr Western Typ Ind Environm P, Kunming 650500, Peoples R China. [Chen, Yuan] Pacific Northwest Natl Lab, Inst Integrated Catalysis, Richland, WA 99354 USA. RP Ning, P (reprint author), Kunming Univ Sci & Technol, Fac Environm Sci & Engn, Collaborat Innovat Ctr Western Typ Ind Environm P, Kunming 650500, Peoples R China. EM ningping1958@163.com FU National Natural Science Foundation of China [21307049, U1137603]; High Technology Talent Introduction Project of Yunnan in China [2010CI110]; Collaborative Innovation Center of Western Typical Industry Environmental Pollution Control FX This work is supported by the National Natural Science Foundation of China (21307049 and U1137603), the High Technology Talent Introduction Project of Yunnan in China (2010CI110) and Collaborative Innovation Center of Western Typical Industry Environmental Pollution Control. NR 38 TC 0 Z9 0 U1 2 U2 2 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2017 VL 7 IS 12 BP 7250 EP 7258 DI 10.1039/c6ra28067f PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA EK2KK UT WOS:000393756000054 ER PT J AU Yang, WH Lu, WC Ho, KM Wang, CZ AF Yang, Wen-Hua Lu, Wen-Cai Ho, K. M. Wang, C. Z. TI Hybrid silicon-carbon nanostructures for broadband optical absorption SO RSC ADVANCES LA English DT Article ID LITHIUM-ION BATTERIES; X-RAY-SCATTERING; SOLAR-CELLS; LIGHT-SCATTERING; QUANTUM DOTS; ANODE MATERIAL; NANOPARTICLES; ARRAYS; C-60; SURFACE AB Proper design of nanomaterials for broadband light absorption is a key factor for improving the conversion efficiency of solar cells. Here we present a hybrid design of silicon-carbon nanostructures with silicon clusters coated by carbon cages, i.e., Si-m@C(2)n for potential solar cell application. The optical properties of these hybrid nanostructures were calculated based on time dependent density function theory (TDDFT). The results show that the optical spectra of Si-m@C(2)n are very different from those of pure Sim and C-2n clusters. While the absorption spectra of pure carbon cages and Sim clusters exhibit peaks in the UV region, those of the Si-m@C(2)n nanostructures exhibit a significant red shift. Superposition of the optical spectra of various Si-m@C(2)n nanostructures forms a broad-band absorption, which extends to the visible light and infrared regions. The broadband adsorption of the assembled Si-m@C(2)n nanoclusters may provide a new approach for the design of high efficiency solar cell nanomaterials. C1 [Yang, Wen-Hua; Lu, Wen-Cai] Qingdao Univ, Coll Phys, Qingdao 266071, Shandong, Peoples R China. [Yang, Wen-Hua; Lu, Wen-Cai] Qingdao Univ, Growing Base State Key Lab, Lab Fiber Mat & Modern Text, Qingdao 266071, Shandong, Peoples R China. [Lu, Wen-Cai] Jilin Univ, Inst Theoret Chem, Changchun 130021, Jilin, Peoples R China. [Ho, K. M.; Wang, C. Z.] Iowa State Univ, Dept Phys & Astron, US DOE, Ames Lab, Ames, IA 50011 USA. RP Yang, WH; Lu, WC (reprint author), Qingdao Univ, Coll Phys, Qingdao 266071, Shandong, Peoples R China.; Yang, WH; Lu, WC (reprint author), Qingdao Univ, Growing Base State Key Lab, Lab Fiber Mat & Modern Text, Qingdao 266071, Shandong, Peoples R China.; Lu, WC (reprint author), Jilin Univ, Inst Theoret Chem, Changchun 130021, Jilin, Peoples R China. EM yangwh@qdu.edu.cn; wencailu@jlu.edu.cn FU National Natural Science Foundation of China [21273122]; U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Science and Engineering Division; U.S. DOE by Iowa State University [DE-AC02-07CH11358] FX This work was supported by the National Natural Science Foundation of China (Grant No. 21273122). This work was also supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Science and Engineering Division including a grant of computer time at the National Energy Research Scientific Computing Centre (NERSC) in Berkeley, CA. Ames Laboratory is operated for the U.S. DOE by Iowa State University under contract # DE-AC02-07CH11358. NR 55 TC 0 Z9 0 U1 0 U2 0 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2017 VL 7 IS 13 BP 8070 EP 8076 DI 10.1039/c6ra27764k PG 7 WC Chemistry, Multidisciplinary SC Chemistry GA EK2KV UT WOS:000393757100074 ER PT J AU Zayas, J Ahlgrimm, J AF Zayas, Jose Ahlgrimm, Jim TI Accelerating Offshore Renewable Energy SO SEA TECHNOLOGY LA English DT Editorial Material C1 [Zayas, Jose; Ahlgrimm, Jim] US DOE, Wind Energy Technol Off, Washington, DC 20585 USA. RP Zayas, J (reprint author), US DOE, Wind Energy Technol Off, Washington, DC 20585 USA. NR 0 TC 0 Z9 0 U1 1 U2 1 PU COMPASS PUBLICATIONS, INC PI ARLINGTON PA 1501 WILSON BLVD., STE 1001, ARLINGTON, VA 22209-2403 USA SN 0093-3651 J9 SEA TECHNOL JI Sea Technol. PD JAN PY 2017 VL 58 IS 1 BP 11 EP 13 PG 3 WC Engineering, Ocean SC Engineering GA EJ3ZK UT WOS:000393151600002 ER PT J AU Vanhille, C Pantea, C Sinha, DN AF Vanhille, Christian Pantea, Cristian Sinha, Dipen N. TI Acoustic Characterization of Fluorinert FC-43 Liquid with Helium Gas Bubbles: Numerical Experiments SO SHOCK AND VIBRATION LA English DT Article ID PARAMETER; FLUIDS; WAVES; B/A; NONLINEARITY; SIMULATION AB In this work, we define the acoustic characteristics of a biphasic fluid consisting of static helium gas bubbles in liquid Fluorinert FC-43 and study the propagation of ultrasound of finite amplitudes in this medium. Very low sound speed and high sound attenuation are found, in addition to a particularly high acoustic nonlinear parameter. This result suggests the possibility of using this medium as a nonlinear enhancer in various applications. In particular, parametric generation of low ultrasonic frequencies is studied in a resonator cavity as a function of driving pressure showing high conversion efficiency. This work suggests that this medium could be used for applications such as parametric arrays, nondestructive testing, diagnostic medicine, sonochemistry, underwater acoustics, and ultrasonic imaging and to boost the shock formation in fluids. C1 [Vanhille, Christian] Univ Rey Juan Carlos, Tulipan S-N, Madrid 28933, Spain. [Pantea, Cristian; Sinha, Dipen N.] Los Alamos Natl Lab, Mat Phys & Applicat, MS D429, Los Alamos, NM 87545 USA. RP Vanhille, C (reprint author), Univ Rey Juan Carlos, Tulipan S-N, Madrid 28933, Spain. EM christian.vanhille@urjc.es RI Pantea, Cristian/D-4108-2009 FU Ministry of Economy and Competitiveness of Spain [DPI2012-34613]; Los Alamos National Laboratory [3N010A-DG08] FX Christian Vanhille is deeply grateful to Dr. Cleofe Campos-Pozuelo. This work is funded by the Ministry of Economy and Competitiveness of Spain via the Research Project DPI2012-34613 and by the Los Alamos National Laboratory (Program Code 3N010A-DG08). NR 29 TC 0 Z9 0 U1 0 U2 0 PU HINDAWI LTD PI LONDON PA ADAM HOUSE, 3RD FLR, 1 FITZROY SQ, LONDON, WIT 5HE, ENGLAND SN 1070-9622 EI 1875-9203 J9 SHOCK VIB JI Shock Vib. PY 2017 AR 2518168 DI 10.1155/2017/2518168 PG 7 WC Acoustics; Engineering, Mechanical; Mechanics SC Acoustics; Engineering; Mechanics GA EK6SC UT WOS:000394053400001 ER PT J AU Fernandez, AM Turner, JA Lara-Lara, B Deutsch, TG AF Fernandez, A. M. Turner, J. A. Lara-Lara, B. Deutsch, T. G. TI Influence of support electrolytic in the electrodeposition of Cu-Ga-Se thin films SO SUPERLATTICES AND MICROSTRUCTURES LA English DT Article DE Electrodeposition; Thin films; Chalcogenide compounds ID ONE-STEP ELECTRODEPOSITION; SOLAR-CELLS; COMPLEXING AGENT; CYCLIC VOLTAMMETRY; CUGASE2; CODEPOSITION; DEPOSITION; GALLIUM; INDIUM AB CuGaSe2 is an important thin film electronic material that possesses several attributes that make it appealing for solar energy conversion. Due to its properties it can be incorporated in to various devices, among the greatest highlights are photovoltaic cells, as well as its potential use as photocathodes for hydrogen production, via the photo electrolysis. There are several methods of its preparation, most notably electrodeposition that has the potential for large areas and high volumes. Electrodeposition of ternary and/or quaternary semiconductors generally proceeds via the formation of a binary, which is subsequently reacted to form the ternary compound. Several conditions must be controlled to form binary compounds that include the use of complexing agents, buffers, temperature, etc. In this paper, we discuss the effect of anion composition in the electrolytic bath and the type of lithium salts, in order to manipulate the atomic concentration of CuGaSe2 during the electrodeposition of thin films, yielding copper-rich, gallium-rich or stoichiometric thin films. We also present the results of a study on the morphology and structure obtained using two types of substrates both before and after performing a heat treatment. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Fernandez, A. M.; Lara-Lara, B.] Univ Nacl Autonoma Mexico, Inst Energias Renovables, Ave Xochicalco S-N,Col Ruben Jaramillo, Temixco 62580, Mor, Mexico. [Turner, J. A.; Deutsch, T. G.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Fernandez, AM (reprint author), Univ Nacl Autonoma Mexico, Inst Energias Renovables, Ave Xochicalco S-N,Col Ruben Jaramillo, Temixco 62580, Mor, Mexico. EM afm@ier.unam.mx FU U.S. Department of Energy (DOE) Fuel Cell Technology Office [DEAC36-08-G028308]; NREL; program PASPA-UNAM; CONACYT FX JAT and TGD acknowledge support from the U.S. Department of Energy (DOE) Fuel Cell Technology Office under contract No. DEAC36-08-G028308 with NREL. A.M. Fernandez expressed his gratitude to the program PASPA-UNAM and CONACYT for the support received during the sabbatical grant. We would like to thank to Maria Luisa Ramon Garcia for the XRD and Rogelio Moran Elvira for SEM measurements. NR 26 TC 0 Z9 0 U1 1 U2 1 PU ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD PI LONDON PA 24-28 OVAL RD, LONDON NW1 7DX, ENGLAND SN 0749-6036 J9 SUPERLATTICE MICROST JI Superlattices Microstruct. PD JAN PY 2017 VL 101 BP 373 EP 383 DI 10.1016/j.spmi.2016.10.082 PG 11 WC Physics, Condensed Matter SC Physics GA EJ5GN UT WOS:000393245900043 ER PT J AU Peck, MW Smith, TJ Anniballi, F Austin, JW Bano, L Bradshaw, M Cuervo, P Cheng, LW Derman, Y Dorner, BG Fisher, A Hill, KK Kalb, SR Korkeala, H Lindstrom, M Lista, F Luquez, C Mazuet, C Pirazzini, M Popoff, MR Rossetto, O Rummel, A Sesardic, D Singh, BR Stringer, SC AF Peck, Michael W. Smith, Theresa J. Anniballi, Fabrizio Austin, John W. Bano, Luca Bradshaw, Marite Cuervo, Paula Cheng, Luisa W. Derman, Yagmur Dorner, Brigitte G. Fisher, Audrey Hill, Karen K. Kalb, Suzanne R. Korkeala, Hannu Lindstrom, Miia Lista, Florigio Luquez, Carolina Mazuet, Christelle Pirazzini, Marco Popoff, Michel R. Rossetto, Ornella Rummel, Andreas Sesardic, Dorothea Singh, Bal Ram Stringer, Sandra C. TI Historical Perspectives and Guidelines for Botulinum Neurotoxin Subtype Nomenclature SO TOXINS LA English DT Review DE botulinum; botulism; neurotoxins; subtypes; Clostridium botulinum; guidelines; nomenclature ID NONPROTEOLYTIC CLOSTRIDIUM-BOTULINUM; FRAGMENT LENGTH POLYMORPHISM; NUCLEOTIDE-SEQUENCE ANALYSIS; ANTIBODY-BASED IMMUNOASSAY; AMINO-ACID-SEQUENCE; INFANT BOTULISM; MONOCLONAL-ANTIBODIES; B NEUROTOXIN; GROUP-I; GENETIC DIVERSITY AB Botulinum neurotoxins are diverse proteins. They are currently represented by at least seven serotypes and more than 40 subtypes. New clostridial strains that produce novel neurotoxin variants are being identified with increasing frequency, which presents challenges when organizing the nomenclature surrounding these neurotoxins. Worldwide, researchers are faced with the possibility that toxins having identical sequences may be given different designations or novel toxins having unique sequences may be given the same designations on publication. In order to minimize these problems, an ad hoc committee consisting of over 20 researchers in the field of botulinum neurotoxin research was convened to discuss the clarification of the issues involved in botulinum neurotoxin nomenclature. This publication presents a historical overview of the issues and provides guidelines for botulinum neurotoxin subtype nomenclature in the future. C1 [Peck, Michael W.; Stringer, Sandra C.] Inst Food Res, Norwich NR4 7UA, Norfolk, England. [Smith, Theresa J.] United States Army Med Inst Infect Dis, Mol & Translat Sci Div, Ft Detrick, MD 21702 USA. [Anniballi, Fabrizio] Ist Super Sanita, Natl Reference Ctr Botulism, I-29900161 Rome, Italy. [Austin, John W.] Hlth Canada, Bur Microbial Hazards, Ottawa, ON K1A 0K9, Canada. [Bano, Luca] Ist Zooprofilatt Sperimentale Venezie, I-31020 Treviso, Italy. [Bradshaw, Marite] Univ Wisconsin, Dept Bacteriol, Madison, WI 53706 USA. [Cuervo, Paula] Univ Nacl Cuyo, Dept Patol, Area Microbiol, RA-450001 Mendoza, Argentina. [Cheng, Luisa W.] USDA, Foodborne Toxin Detect & Prevent Res Unit, Western Reg Res Ctr, Albany, CA 94710 USA. [Derman, Yagmur; Korkeala, Hannu; Lindstrom, Miia] Univ Helsinki, Dept Food Hyg & Environm Hlth, Fac Vet Med, FIN-00014 Helsinki, Finland. [Dorner, Brigitte G.] Robert Koch Inst, D-13353 Berlin, Germany. [Fisher, Audrey] Johns Hopkins Univ, Appl Phys Lab, Baltimore, MD 21218 USA. [Hill, Karen K.] Los Alamos Natl Labs, Los Alamos, NM 87545 USA. [Kalb, Suzanne R.] Ctr Dis Control & Prevent, Natl Ctr Environm Hlth, Atlanta, GA 30341 USA. [Lista, Florigio] Army Med & Vet Res Ctr, I-00184 Rome, Italy. [Luquez, Carolina] Ctr Dis Control & Prevent, Natl Ctr Emerging & Zoonot Infect Dis, Atlanta, GA 30329 USA. [Mazuet, Christelle; Popoff, Michel R.] Inst Pasteur, Bacteries Anaerobies & Toxines, F-75015 Paris, France. [Pirazzini, Marco; Rossetto, Ornella] Univ Padua, Dept Biomed Sci, I-35131 Padua, Italy. [Rummel, Andreas] Hannover Med Sch, Inst Toxikol, D-30623 Hannover, Germany. [Sesardic, Dorothea] Natl Inst Biol Stand & Controls, Potters Bar EN6 3QG, Herts, England. [Singh, Bal Ram] Botulinum Res Ctr, Inst Adv Sci, N Dartmouth, MA 02747 USA. RP Peck, MW (reprint author), Inst Food Res, Norwich NR4 7UA, Norfolk, England. EM Mike.Peck@ifr.ac.uk; theresa.j.smith.ctr@mail.mil; fabrizio.anniballi@iss.it; john.austin@hc-sc.gc.ca; lbano@izsvenezie.it; mbradsha@wisc.edu; paulacuervo84@gmail.com; luisa.cheng@ars.usda.gov; yagmur.derman@helsinki.fi; dornerb@rki.de; audrey.fischer@jhuapl.edu; khill@lanl.gov; skalb@cdc.gov; hannu.korkeala@helsinki.fi; miia.lindstrom@helsinki.fi; romano.lista@gmail.com; cluquez@cdc.gov; christelle.mazuet@pasteur.fr; marcopiraz@gmail.com; mpopoff@pasteur.fr; ornella.rossetto@unipd.it; Rummel.Andreas@mh-hannover.de; thea.sesardic@nibsc.org; bsingh@inads.org; Sandra.Stringer@ifr.ac.uk OI Austin, John/0000-0001-8824-0495 FU BBSRC Institute Strategic Programme on Gut Health and Food Safety [BB/J004529/1] FX The findings and conclusions in this report are those of the authors and do not necessarily represent the official position of the Centers for Disease Control and Prevention or the U.S. Department of Defense. We gratefully acknowledge William Discher, United States Army Medical Research Institute of Infectious Diseases (in generating the figures for this publication), Sabine Pellett and Christine Rasetti-Escargueil. MWP and SCS are grateful for support from the BBSRC Institute Strategic Programme on Gut Health and Food Safety [grant number BB/J004529/1]. NR 113 TC 0 Z9 0 U1 5 U2 5 PU MDPI AG PI BASEL PA ST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLAND SN 2072-6651 J9 TOXINS JI Toxins PD JAN PY 2017 VL 9 IS 1 AR 38 DI 10.3390/toxins9010038 PG 21 WC Toxicology SC Toxicology GA EJ1OL UT WOS:000392980000037 ER PT J AU Wang, YF Specht, A Liu, YZ Finney, L Maxey, E Vogt, S Zheng, W Weisskopf, M Nie, LH AF Wang, Yufei Specht, Aaron Liu, Yingzi Finney, Lydia Maxey, Evan Vogt, Stefan Zheng, Wei Weisskopf, Marc Nie, Linda H. TI Microdistribution of lead in human teeth using microbeam synchrotron radiation X-ray fluorescence (mu-SRXRF) SO X-RAY SPECTROMETRY LA English DT Article ID PLASMA-MASS SPECTROMETRY; SPATIAL-DISTRIBUTION; CUMULATIVE LEAD; BLOOD LEAD; EXPOSURE; ENAMEL; DENTIN; BONE; ZN; PB AB Lead (Pb) exposure is known to be associated with adverse effects on human health, especially during the prenatal period and early childhood. The Pb content in teeth has been suggested as a useful biomarker for the evaluation of cumulative Pb exposure. This study was designed to employ the microbeam synchrotron radiation X-ray fluorescence technique to determine the microdistribution of Pb within the tooth to evaluate the reliability of the technique and the effectiveness of tooth Pb as a biomarker of Pb exposure. The results showed that in the incisor sample, Pb primarily deposited in secondary dentine region close to the pulp and secondarily at enamel exterior. In addition, Pb colocalised with Zn, indicating a positive correlation between Pb and Zn. By contrast, in the two molar samples, Pb accumulated principally in the pulp, and secondarily in the enamel. At the same time, Pb in these two molar samples colocalised with Ca instead of Zn as was observed in the incisor sample. Several batches of line scans further confirmed the conclusions. The feasibility of using microbeam synchrotron radiation X-ray fluorescence to determine the microdistribution of Pb in teeth and of using the tooth Pb, especially in dentine, as a biomarker was discussed. Copyright (C) 2016 John Wiley & Sons, Ltd. C1 [Wang, Yufei; Specht, Aaron; Liu, Yingzi; Zheng, Wei; Nie, Linda H.] Purdue Univ, Sch Hlth Sci, W Lafayette, IN 47907 USA. [Finney, Lydia; Maxey, Evan; Vogt, Stefan] Argonne Natl Lab, Adv Photon Source, Lemont, IL 60439 USA. [Weisskopf, Marc] Harvard TH Chan Sch Publ Hlth, Dept Environm Hlth, Boston, MA 02215 USA. [Weisskopf, Marc] Harvard TH Chan Sch Publ Hlth, Dept Epidemiol, Boston, MA 02215 USA. RP Nie, LH (reprint author), Purdue Univ, Sch Hlth Sci, W Lafayette, IN 47907 USA. EM hnie@purdue.edu FU Purdue University Nuclear Regulatory Commission (NRC) Faculty Development Grant [NRC-HQ-11-G-38-0006] FX The grant of this study comes from Purdue University Nuclear Regulatory Commission (NRC) Faculty Development Grant NRC-HQ-11-G-38-0006. NR 34 TC 1 Z9 1 U1 2 U2 2 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0049-8246 EI 1097-4539 J9 X-RAY SPECTROM JI X-Ray Spectrom. PD JAN-FEB PY 2017 VL 46 IS 1 BP 19 EP 26 DI 10.1002/xrs.2720 PG 8 WC Spectroscopy SC Spectroscopy GA EJ6GT UT WOS:000393318100004 ER PT J AU Wang, MX Seo, SE Gabrys, PA Fleischman, D Lee, B Kim, Y Atwater, HA Macfarlane, RJ Mirkin, CA AF Wang, Mary X. Seo, Soyoung E. Gabrys, Paul A. Fleischman, Dagny Lee, Byeongdu Kim, Youngeun Atwater, Harry A. Macfarlane, Robert J. Mirkin, Chad A. TI Epitaxy: Programmable Atom Equivalents Versus Atoms SO ACS NANO LA English DT Article DE DNA; epitaxy; nanoparticles; self-assembly; thin film ID DNA-NANOPARTICLE SUPERLATTICES; OPTICAL-PROPERTIES; THIN-FILMS; GROWTH; CRYSTALLIZATION; ARRAYS; BOND AB The programmability of DNA makes it an attractive structure-directing ligand for the assembly of nanoparticle (NP) superlattices in a manner that mimics many aspects of atomic crystallization. However, the synthesis of multilayer single crystals of defined size remains a challenge. Though previous studies considered lattice mismatch as the major limiting factor for multilayer assembly, thin film growth depends on many interlinked variables. Here, a more comprehensive approach is taken to study fundamental elements, such as the growth temperature and the thermodynamics of interfacial energetics, to achieve epitaxial growth of NP thin films. Both surface morphology and internal thin film structure are examined to provide an understanding of particle attachment and reorganization during growth. Under equilibrium conditions, single crystalline, multilayer thin films can be synthesized over 500 X 500 mu m(2) areas on lithographically patterned templates, whereas deposition under kinetic conditions leads to the rapid growth of glassy films. Importantly, these superlattices follow the same patterns of crystal growth demonstrated in atomic thin film deposition, allowing these processes to be understood in the context of well-studied atomic epitaxy and enabling a nanoscale model to study fundamental crystallization processes. Through understanding the role of epitaxy as a driving force for NP assembly, we are able to realize 3D architectures of arbitrary domain geometry and size. C1 [Wang, Mary X.; Mirkin, Chad A.] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA. [Wang, Mary X.; Seo, Soyoung E.; Kim, Youngeun; Mirkin, Chad A.] Northwestern Univ, Int Inst Nanotechnol, Evanston, IL 60208 USA. [Seo, Soyoung E.; Mirkin, Chad A.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. [Kim, Youngeun; Mirkin, Chad A.] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. [Gabrys, Paul A.; Macfarlane, Robert J.] MIT, Dept Mat Sci & Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Fleischman, Dagny; Atwater, Harry A.] CALTECH, Thomas J Watson Labs Appl Phys, 1200 East Calif Blvd, Pasadena, CA 91125 USA. [Lee, Byeongdu] Argonne Natl Lab, Xray Sci Div, 9700 South Cass Ave, Argonne, IL 60439 USA. RP Mirkin, CA (reprint author), Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA.; Mirkin, CA (reprint author), Northwestern Univ, Int Inst Nanotechnol, Evanston, IL 60208 USA.; Mirkin, CA (reprint author), Northwestern Univ, Dept Chem, Evanston, IL 60208 USA.; Mirkin, CA (reprint author), Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA.; Macfarlane, RJ (reprint author), MIT, Dept Mat Sci & Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA. EM rmacfarl@mit.edu; chadnano@northwestern.edu OI Lee, Byeongdu/0000-0003-2514-8805 FU AFOSR [FA9550-11-1-0275, FA9550-12-1-0280]; Department of Defense National Security Science and Engineering Faculty Fellowship [N00014-15-1-0043]; Center for Bio-Inspired Energy Science (CBES), an Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences [DE-SC0000989-0002]; National Science Foundation's (NSF) MRSEC program [DMR-1121262]; Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource [NSF NNCI-1542205]; U.S. DOE Office of Science [DE-AC02-06CH11357]; MRSEC Program of the NSF [DMR-1419807]; National Science Foundation; Ryan Fellowship; Northwestern University International Institute for Nanotechnology; Center for Bio-Inspired Energy Sciences Fellowship FX This work was supported by the following awards: AFOSR FA9550-11-1-0275 and FA9550-12-1-0280; the Department of Defense National Security Science and Engineering Faculty Fellowship N00014-15-1-0043; and the Center for Bio-Inspired Energy Science (CBES), an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences under award DE-SC0000989-0002. This work was also supported by the National Science Foundation's (NSF) MRSEC program (DMR-1121262) and made use of its Shared Facilities at the Materials Research Center of Northwestern University, specifically the EPIC facility of the NUANCE Center, which also receives support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource (NSF NNCI-1542205). X-ray experiments were carried out at beamline 12-ID-B at the Advanced Photon Source (APS), a U.S. DOE Office of Science User Facility operated by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. EBL was performed at the Kavli Nanoscience Institute's shared instrumentation center. FIB-SEM was performed at the Shared Experimental Facilities supported in part by the MRSEC Program of the NSF (DMR-1419807). M.X.W. acknowledges support from the National Science Foundation Graduate Research Fellowship, a Ryan Fellowship, and the Northwestern University International Institute for Nanotechnology. S.E.S. acknowledges support from the Center for Bio-Inspired Energy Sciences Fellowship and the Northwestern University International Institute for Nanotechnology. Y.K. acknowledges support from a Ryan Fellowship and the Northwestern University International Institute for Nanotechnology. NR 30 TC 0 Z9 0 U1 10 U2 10 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2017 VL 11 IS 1 BP 180 EP 185 DI 10.1021/acsnano.6b06584 PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EJ0GL UT WOS:000392886500018 PM 28114758 ER PT J AU Abbasi, P Asadi, M Liu, C Sharifi-Asl, S Sayahpour, B Behranginia, A Zapol, P Shahbazian-Yassar, R Curtiss, LA Salehi-Khojin, A AF Abbasi, Pedram Asadi, Mohammad Liu, Cong Sharifi-Asl, Soroosh Sayahpour, Baharak Behranginia, Amirhossein Zapol, Peter Shahbazian-Yassar, Reza Curtiss, Larry A. Salehi-Khojin, Amin TI Tailoring the Edge Structure of Molybdenum Disulfide toward Electrocatalytic Reduction of Carbon Dioxide SO ACS NANO LA English DT Article DE electrocatalysis; CO2 reduction reaction; transition-metal dichalcogenides; atomic doping; ionic liquid ID TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; HYDROGEN EVOLUTION; CO2 REDUCTION; IONIC LIQUID; MOS2; CATALYSTS; SITES; NANOPARTICLES; SURFACE AB Electrocatalytic conversion of carbon dioxide (CO2) into energy-rich fuels is considered to be the most efficient approach to achieve a carbon neutral cycle. Transition-metal dichalcogenides (TMDCs) have recently shown a very promising catalytic performance for CO2 reduction reaction in an ionic liquid electrolyte. Here, we report that the catalytic performance of molybdenum disulfide (MoS2), a member of TMDCs, can be significantly improved by using an appropriate dopant. Our electrochemical results indicate that 5% niobium (Nb)-doped vertically aligned MoS2 in ionic liquid exhibits 1 order of magnitude higher CO formation turnover frequency (TOF) than pristine MoS2 at an overpotential range of 50-150 mV. The TOF of this catalyst is also 2 orders of magnitude higher than that of Ag nanoparticles over the entire range of studied overpotentials (100-650 mV). Moreover, the in situ differential electrochemical mass spectrometry experiment shows the onset overpotential of 31 mV for this catalyst, which is the lowest onset potential for CO2 reduction reaction reported so far. Our density functional theory calculations reveal that low concentrations of Nb near the Mo edge atoms can enhance the TOF of CO formation by modifying the binding energies of intermediates to MoS2 edge atoms. C1 [Abbasi, Pedram; Asadi, Mohammad; Sharifi-Asl, Soroosh; Sayahpour, Baharak; Behranginia, Amirhossein; Shahbazian-Yassar, Reza; Salehi-Khojin, Amin] Univ Illinois, Dept Mech & Ind Engn, Chicago, IL 60607 USA. [Liu, Cong; Zapol, Peter; Curtiss, Larry A.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Salehi-Khojin, A (reprint author), Univ Illinois, Dept Mech & Ind Engn, Chicago, IL 60607 USA. EM salehikh@uic.edu OI Liu, Cong/0000-0002-2145-5034 FU National Science Foundation [NSF-CBET-1512647]; MRSEC program at the Materials Research Center [NSF DMR-1121262]; U.S. Department of Energy from the Division of Materials Science and Engineering, Basic Energy Science [DE-AC0206CH11357]; NSF [DMR-1620901]; [NSF-DMR-1420709] FX A.S.K. work was supported by National Science Foundation (grant no. NSF-CBET-1512647). The authors acknowledge the MRSEC Materials Preparation and Measurement Laboratory shared user facility at the University of Chicago (grant no. NSF-DMR-1420709). The authors also acknowledge the EPIC facility (NUANCE Center, Northwestern University), which has received support from the MRSEC program (NSF DMR-1121262) at the Materials Research Center; the Nanoscale Science and Engineering Center (NSF EEC-0647560) at the International Institute for Nanotechnology; and the State of Illinois, through the International Institute for Nanotechnology. The work at Argonne National Laboratory was supported by the U.S. Department of Energy under contract DE-AC0206CH11357 from the Division of Materials Science and Engineering, Basic Energy Science (P. Z., C.L., and L.A.C.). R.S.Y and S.S.A. acknowledge the financial support from NSF DMR-1620901. NR 34 TC 0 Z9 0 U1 63 U2 63 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2017 VL 11 IS 1 BP 453 EP 460 DI 10.1021/acsnano.6b06392 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EJ0GL UT WOS:000392886500046 PM 27991762 ER PT J AU Bielinski, AR Boban, B He, Y Kazyak, E Lee, DH Wang, CM Tuteja, A Dasgupta, NP AF Bielinski, Ashley R. Boban, Bielinski He, Yang Kazyak, Eric Lee, Duck Hyun Wang, Chongmin Tuteja, Anish Dasgupta, Neil P. TI Rational Design of Hyperbranched Nanowire Systems for Tunable Superomniphobic Surfaces Enabled by Atomic Layer Deposition SO ACS NANO LA English DT Article DE hierarchical; nanowire; atomic layer deposition; materials by design; superomniphobic; superhydrophobic ID CONTACT-ANGLE HYSTERESIS; SEMICONDUCTOR NANOWIRES; SUPEROLEOPHOBIC SURFACES; ROUGH SURFACES; ZNO NANOWIRES; WATER; GROWTH; HETEROSTRUCTURES; WETTABILITY; HIERARCHY AB Superomniphobic surfaces display contact angles of theta* > 150 degrees and low contact angle hysteresis with virtually all high and low surface tension liquids. The introduction of hierarchical scales of texture can increase the contact angles and decrease the contact angle hysteresis of superomniphobic surfaces by reducing the solid liquid contact area. Thus far, it has not been possible to fabricate superomniphobic surfaces with three or more hierarchical scales of texture where the size, spacing, and angular orientation of features within each scale of texture can be independently varied and controlled. Here, we report a method for tunable control of geometry in hyperbranched ZnO nanowire (NW) structures, which in turn enables the rational design and fabrication of superomniphobic surfaces. Branched NWs with tunable density and orientation were grown via a sequential hydrothermal process, in which atomic layer deposition was used for NW seeding, disruption of epitaxy, and selective blocking of NW nucleation. This approach allows for the rational design and optimization of three level hierarchical structures, in which the geometric parameters of each level of hierarchy can be individually controlled. We demonstrate the coupled relationships between geometry and contact angles for a variety of liquids, which is supported by mathematical models. The highest performing superomniphobic surface was designed with three levels of hierarchy and achieved the following advancing/receding contact angles with water 172 degrees/170 degrees, hexadecane 166 degrees/156 degrees, octane 162 degrees/145 degrees, and heptane 160 degrees/130 degrees. C1 [Bielinski, Ashley R.; Kazyak, Eric; Dasgupta, Neil P.] Univ Michigan, Dept Mech Engn, Ann Arbor, MI 48109 USA. [Boban, Bielinski; Tuteja, Anish] Univ Michigan, Dept Macromol Sci & Engn, Ann Arbor, MI 48109 USA. [Lee, Duck Hyun; Tuteja, Anish] Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA. [Tuteja, Anish] Univ Michigan, Dept Chem Engn, Ann Arbor, MI 48109 USA. [Tuteja, Anish] Univ Michigan, Biointerfaces Inst, Ann Arbor, MI 48109 USA. [He, Yang; Wang, Chongmin] Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA. [Wang, Chongmin] Pacific Northwest Natl Lab, Richland, WA 99354 USA. RP Dasgupta, NP (reprint author), Univ Michigan, Dept Mech Engn, Ann Arbor, MI 48109 USA.; Tuteja, A (reprint author), Univ Michigan, Dept Macromol Sci & Engn, Ann Arbor, MI 48109 USA.; Tuteja, A (reprint author), Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA.; Tuteja, A (reprint author), Univ Michigan, Dept Chem Engn, Ann Arbor, MI 48109 USA.; Tuteja, A (reprint author), Univ Michigan, Biointerfaces Inst, Ann Arbor, MI 48109 USA. EM atuteja@umich.edu; ndasgupt@umich.edu OI Dasgupta, Neil/0000-0002-5180-4063 FU National Science Foundation [DGE-1256260, 1351412]; Office of Naval Research (ONR) [N00014-12-1-0874]; Air Force Office of Scientific Research (AFOSR) [FA9550-15-1-0329]; DOE's Office of Biological and Environmental Research; DOE [DE-AC05-76RLO1830] FX This material is based upon work supported by the National Science Foundation under the Graduate Research Fellowship Program under Grant No. DGE-1256260 as well as the Nanomanufacturing Program under Grant No. 1351412. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the National Science Foundation. Support was also provided by Dr. Ki-Han Kim and the Office of Naval Research (ONR) under Grant No. N00014-12-1-0874, and Dr. Charles Y. Lee and the Air Force Office of Scientific Research (AFOSR) under Grant No. FA9550-15-1-0329. The S/TEM work was conducted in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle for the DOE under Contract DE-AC05-76RLO1830. Lithography was performed at the Lurie Nanofabrication Facility. NR 59 TC 0 Z9 0 U1 10 U2 10 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2017 VL 11 IS 1 BP 478 EP 489 DI 10.1021/acsnano.6b06463 PG 12 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EJ0GL UT WOS:000392886500049 PM 28114759 ER PT J AU Jahed, Z Shahsavan, H Verma, MS Rogowski, JL Seo, BB Zhao, BX Tsui, TY Gu, FX Mofrad, MRK AF Jahed, Zeinab Shahsavan, Hamed Verma, Mohit S. Rogowski, Jacob L. Seo, Brandon B. Zhao, Boxin Tsui, Ting Y. Gu, Frank X. Mofrad, Mohammad R. K. TI Bacterial Networks on Hydrophobic Micropillars SO ACS NANO LA English DT Article DE Bacterial communication; cell patterning biofilm; microbiome; Staphylococcus aureus; antibiotic resistance; methicillin-resistant Staphylococcus aureus (MRSA) ID HORIZONTAL GENE-TRANSFER; STAPHYLOCOCCUS-AUREUS; BIOFILM FORMATION; METHICILLIN-RESISTANT; SOLID-SURFACES; ARRAYS; CELLS; CONFINEMENT; NANOWIRES; VIRULENCE AB Bacteria have evolved as intelligent microorganisms that can colonize and form highly structured and cooperative multicellular communities with sophisticated singular and collective behaviors. The initial stages of colony formation and intercellular communication are particularly important to understand and depend highly on the spatial organization of cells. Controlling the distribution and growth of bacterial cells at the nanoscale is, therefore, of great interest in understanding the mechanisms of cell cell communication at the initial stages of colony formation. Staphyloccocus aureus, a ubiquitous human pathogen, is of specific clinical importance due to the rise of antibiotic resistant strains of this species, which can cause life-threatening infections. Although several methods have attempted to pattern bacterial cells onto solid surfaces at single cell resolution, no study has truly controlled the 3D architectures of growing colonies. Herein, we present a simple, low-cost method to pattern S. aureus bacterial colonies and control the architecture of their growth. Using, the wetting properties of micropatterened poly(dimethyl siloxane) platforms, with help from the physiological activities of the S. aureus cells, we fabricated connected networks of bacterial microcolonies of various sizes. Unlike conventional heterogeneous growth of biofilms on surfaces, the patterned S. aureus microcolonies in this work grow radially from nanostrings of a few bacterial cells, to form micrometer-thick rods when provided with a nutrient rich environment. This simple, efficient, and low-cost method can be used as a platform for studies of cell cell communication phenomena, such as quorum sensing, horizontal gene transfer, and metabolic cross-feeding especially during initial stages of colony formation. C1 [Jahed, Zeinab; Mofrad, Mohammad R. K.] Univ Calif Berkeley, Mol Cell Biomech Lab, Dept Bioengn, 208A Stanley Hall, Berkeley, CA 94720 USA. [Jahed, Zeinab; Mofrad, Mohammad R. K.] Univ Calif Berkeley, Mol Cell Biomech Lab, Dept Mech Engn, 208A Stanley Hall, Berkeley, CA 94720 USA. [Mofrad, Mohammad R. K.] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. [Shahsavan, Hamed; Verma, Mohit S.; Rogowski, Jacob L.; Seo, Brandon B.; Zhao, Boxin; Tsui, Ting Y.; Gu, Frank X.] Univ Waterloo, Dept Chem Engn, 200 Univ Ave West, Waterloo, ON N2L 3G1, Canada. RP Mofrad, MRK (reprint author), Univ Calif Berkeley, Mol Cell Biomech Lab, Dept Bioengn, 208A Stanley Hall, Berkeley, CA 94720 USA.; Mofrad, MRK (reprint author), Univ Calif Berkeley, Mol Cell Biomech Lab, Dept Mech Engn, 208A Stanley Hall, Berkeley, CA 94720 USA.; Mofrad, MRK (reprint author), Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. EM mofrad@berkeley.edu OI Gu, Frank/0000-0001-8749-9075 NR 44 TC 0 Z9 0 U1 6 U2 6 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2017 VL 11 IS 1 BP 675 EP 683 DI 10.1021/acsnano.6b06985 PG 9 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EJ0GL UT WOS:000392886500069 PM 28045495 ER PT J AU Guo, PJ Weimer, MS Emery, JD Diroll, BT Chen, XQ Hock, AS Chang, RPH Martinson, ABF Schaller, RD AF Guo, Peijun Weimer, Matthew S. Emery, Jonathan D. Diroll, Benjamin T. Chen, Xinqi Hock, Adam S. Chang, Robert P. H. Martinson, Alex B. F. Schaller, Richard D. TI Conformal Coating of a Phase Change Material on Ordered Plasmonic Nanorod Arrays for Broadband All-Optical Switching SO ACS NANO LA English DT Article DE indium-tin-oxide (ITO); vanadium dioxide (VO2); phase change; atomic layer deposition; plasmonics; ultrafast spectroscopy ID VANADIUM DIOXIDE; INSULATOR-TRANSITION; THIN-FILMS; VO2; METAMATERIALS; POLARITONS; MODULATION; STORAGE; MEMORY AB Actively tunable optical transmission through artificial metamaterials holds great promise for next-generation nanophotonic devices and metasurfaces. Plasmonic nanostructures and phase change materials have been extensively studied to this end due to their respective strong interactions with light and tunable dielectric constants under external stimuli. Seamlessly integrating plasmonic components with phase change materials, as demonstrated in the present work, can facilitate phase change by plasmonically enabled light confinement and meanwhile make use of the high sensitivity of plasmon resonances to the variation of dielectric constant associated with the phase change. The hybrid platform here is composed of plasmonic indium tin-oxide nanorod arrays (ITO-NRAs) conformally coated with an ultrathin layer of a prototypical phase change material, vanadium dioxide (VO2), which enables all-optical modulation of the infrared as well as the visible spectral ranges. The interplay between the intrinsic plasmonic nonlinearity of ITO-NRAs and the phase transition induced permittivity change of VO2 gives rise to spectral and temporal responses that cannot be achieved with individual material components alone. C1 [Guo, Peijun; Diroll, Benjamin T.; Schaller, Richard D.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 South Cass Ave, Lemont, IL 60439 USA. [Weimer, Matthew S.; Martinson, Alex B. F.] Argonne Natl Lab, Div Mat Sci, 9700 South Cass Ave, Lemont, IL 60439 USA. [Hock, Adam S.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 South Cass Ave, Lemont, IL 60439 USA. [Weimer, Matthew S.; Hock, Adam S.] IIT, Dept Chem, 3101 South Dearborn St, Chicago, IL 60616 USA. [Emery, Jonathan D.; Chang, Robert P. H.] Northwestern Univ, Dept Mat Sci & Engn, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Chen, Xinqi] Northwestern Univ, Dept Mech Engn, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Chen, Xinqi] Northwestern Univ, Northwestern Univ Atom & Nanoscale Characterizat, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Schaller, Richard D.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. RP Schaller, RD (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 South Cass Ave, Lemont, IL 60439 USA.; Schaller, RD (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. EM schaller@anl.gov OI Martinson, Alex/0000-0003-3916-1672 FU Center for Nanoscale Materials, a U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility [DE-AC02-06CH11357]; MRSEC program at Northwestern University [NSF DMR-1121262]; Argonne-Northwestern Solar Energy Research (ANSER) Center, an Energy Frontier Research Center - DOE, Office of Science, BES [DE-SC0001059]; ARCS Foundation; IIT Department of Chemistry Kilpatrick Fellowship; Northwestern Argonne Institute of Science and Engineering (NAISE); International Institute for Nanotechnology (IIN); MRSEC [NSF DMR-1121262]; Keck Foundation; State of Illinois; Northwestern University FX The work was performed at the Center for Nanoscale Materials, a U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility, under Contract No. DE-AC02-06CH11357. R.P.H.C. acknowledges support from the MRSEC program (NSF DMR-1121262) at Northwestern University. Work by A.B.F.M. was supported by the Argonne-Northwestern Solar Energy Research (ANSER) Center, an Energy Frontier Research Center funded by DOE, Office of Science, BES, under Award No. DE-SC0001059. M.S.W. acknowledges support from the ARCS Foundation and the IIT Department of Chemistry Kilpatrick Fellowship. J.D.E. was supported in part by the Northwestern Argonne Institute of Science and Engineering (NAISE). The SEM, ellipsometry and Raman experiments were performed in the NUANCE Center at Northwestern University. The NUANCE Center is supported by the International Institute for Nanotechnology (IIN), MRSEC (NSF DMR-1121262), the Keck Foundation, the State of Illinois, and Northwestern University. We thank Dr. In Soo Kim for insightful discussions. NR 43 TC 0 Z9 0 U1 28 U2 28 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2017 VL 11 IS 1 BP 693 EP 701 DI 10.1021/acsnano.6b07042 PG 9 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EJ0GL UT WOS:000392886500071 PM 27991757 ER PT J AU Cheng, SW Xie, SJ Carrillo, JMY Carroll, B Martin, H Cao, PF Dadmun, MD Sumpter, BG Novikov, VN Schweizer, KS Sokolov, AP AF Cheng, Shiwang Xie, Shi-Jie Carrillo, Jan-Michael Y. Carroll, Bobby Martin, Halie Cao, Peng-Fei Dadmun, Mark D. Sumpter, Bobby G. Novikov, Vladimir N. Schweizer, Kenneth S. Sokolov, Alexei P. TI Big Effect of Small Nanoparticles: A Shift in Paradigm for Polymer Nanocomposites SO ACS NANO LA English DT Article DE polymer nanocomposites; small nanoparticles; glass transition; fragility; apparent disentanglement ID MECHANICAL REINFORCEMENT; MOLECULAR-DYNAMICS; GLASS-TRANSITION; MELTS; MODEL; COMPOSITES; NANOSCALE; PARTICLES; MOBILITY; NETWORK AB Polymer nanocomposites (PNCs) are important materials that are widely used in many current technologies and potentially have broader applications in the future due to their excellent property tunability, light weight, and low cost. However, expanding the limits in property enhancement remains a fundamental scientific challenge. Here, we demonstrate that well-dispersed, small (diameter similar to 1.8 nm) nanoparticles with attractive interactions lead to unexpectedly large and qualitatively different changes in PNC structural dynamics in comparison to conventional nanocomposites based on particles of diameters similar to 10-50 nm. At the same time, the zero-shear viscosity at high temperatures remains comparable to that of the neat polymer, thereby retaining good processability and resolving a major challenge in PNC applications. Our results suggest that the nanoparticle mobility and relatively short lifetimes of nanopartide-polymer associations open qualitatively different horizons in the tunability of macroscopic properties in nanocomposites with a high potential for the development of advanced functional materials. C1 [Cheng, Shiwang; Cao, Peng-Fei; Dadmun, Mark D.; Sokolov, Alexei P.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Carrillo, Jan-Michael Y.; Sumpter, Bobby G.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Carrillo, Jan-Michael Y.; Sumpter, Bobby G.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Xie, Shi-Jie; Schweizer, Kenneth S.] Univ Illinois, Dept Mat Sci & Chem, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. [Carroll, Bobby; Sokolov, Alexei P.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Martin, Halie; Dadmun, Mark D.; Novikov, Vladimir N.; Sokolov, Alexei P.] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. RP Cheng, SW; Sokolov, AP (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.; Sokolov, AP (reprint author), Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA.; Sokolov, AP (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. EM chengs@ornl.gov; sokolov@utk.edu RI Sumpter, Bobby/C-9459-2013; OI Sumpter, Bobby/0000-0001-6341-0355; Carrillo, Jan Michael/0000-0001-8774-697X; Cheng, Shiwang/0000-0001-7396-4407; Dadmun, Mark/0000-0003-4304-6087 FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division; Office of Science of the Department of Energy [DE-AC05-00OR22725] FX This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division. This research used resources of the Oak Ridge Leadership Computing Facility at Oak Ridge National Laboratory, which is supported by the Office of Science of the Department of Energy under Contract DE-AC05-00OR22725. NR 47 TC 1 Z9 1 U1 23 U2 23 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2017 VL 11 IS 1 BP 752 EP 759 DI 10.1021/acsnano.6b07172 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EJ0GL UT WOS:000392886500077 PM 28051845 ER PT J AU Owuor, PS Tsafack, T Hwang, HY Park, OK Ozden, S Bhowmick, S Amanulla, SAS Vajtai, R Lou, J Tiwary, CS Ajayan, PM AF Owuor, Peter Samora Tsafack, Thierry Hwang, Hye Yoon Park, Ok-Kyung Ozden, Sehmus Bhowmick, Sanjit Amanulla, Syed Asif Syed Vajtai, Robert Lou, Jun Tiwary, Chandra Sekhar Ajayan, Pulickel M. TI Role of Atomic Layer Functionalization in Building Scalable Bottom-Up Assembly of Ultra-Low Density Multifunctional Three-Dimensional Nanostructures SO ACS NANO LA English DT Article DE silicon dioxide (SiO2); graphene oxide (GO); stiffness; functionalization; molecular dynamics; silanes ID GRAPHENE OXIDE; INORGANIC NANOPARTICLES; MECHANICAL-PROPERTIES; MOLECULAR-DYNAMICS; GRAPHITE OXIDE; PART I; FOAMS; SOLIDS; NANOCOMPOSITES; TRANSPARENT AB Building three-dimensional (3D) structures from their constituent zero-, one-, and two-dimensional nanoscale building blocks in a bottom-up assembly is considered the holey grail of nanotechnology. However, fabricating such 3D nanostructures at ambient conditions still remains a challenge. Here, we demonstrate an easily scalable facile method to fabricate 3D nanostructures made up of entirely zero-dimensional silicon dioxide (SiO2) nanoparticles. By combining functional groups and vacuum filtration, we fabricate lightweight and highly structural stable 3D SiO2 materials. Further synergistic effect of material is shown by addition of a 2D material, graphene oxide (GO) as reinforcement which results in 15-fold increase in stiffness. Molecular dynamics (MD) simulations are used to understand the interaction between silane functional groups (3-aminopropyl triethoxysilane) and SiO2 nanoparticles thus confirming the reinforcement capability of GO. In addition, the material is stable under high temperature and offers a cost-effective alternative to both fire-retardant and oil absorption materials. C1 [Owuor, Peter Samora; Tsafack, Thierry; Hwang, Hye Yoon; Park, Ok-Kyung; Vajtai, Robert; Lou, Jun; Tiwary, Chandra Sekhar; Ajayan, Pulickel M.] Rice Univ, Dept Mat Sci & NanoEngn, Houston, TX 77005 USA. [Bhowmick, Sanjit; Amanulla, Syed Asif Syed] Hysitron Inc, Minneapolis, MN 55344 USA. [Ozden, Sehmus] Los Alamos Natl Lab, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA. RP Lou, J; Tiwary, CS; Ajayan, PM (reprint author), Rice Univ, Dept Mat Sci & NanoEngn, Houston, TX 77005 USA. EM jlou@rice.edu; cst.iisc@gmail.com; ajayan@rice.edu OI Tiwary, Chandra Sekhar/0000-0001-9760-9768 FU Air Force Office of Scientific Research [FA9550-13-1-0084]; Air Force Office of Scientific Research (MURI) [FA9550-12-1-0035] FX The authors thank the Air Force Office of Scientific Research (Grant FA9550-13-1-0084 and MURI Grant FA9550-12-1-0035) for financial support of this research. NR 40 TC 0 Z9 0 U1 10 U2 10 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2017 VL 11 IS 1 BP 806 EP 813 DI 10.1021/acsnano.6b07249 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EJ0GL UT WOS:000392886500083 PM 27977930 ER PT J AU Jiang, QL Chen, MM Li, JQ Wang, MC Zeng, XQ Besara, T Lu, J Xin, Y Shan, X Pan, BC Wang, CC Lin, SC Siegrist, T Xiao, QF Yu, ZB AF Jiang, Qinglong Chen, Mingming Li, Junqiang Wang, Mingchao Zeng, Xiaoqiao Besara, Tiglet Lu, Jun Xin, Yan Shan, Xin Pan, Bicai Wang, Changchun Lin, Shangchao Siegrist, Theo Xiao, Qiangfeng Yu, Zhibin TI Electrochemical Doping of Halide Perovskites with Ion Intercalation SO ACS NANO LA English DT Article DE halide perovskite; electrochemical; doping; intercalation; density functional theory; light-emitting diodes ID LIGHT-EMITTING-DIODES; SOLAR-CELLS; LITHIUM INTERCALATION; PHOTOVOLTAIC CELLS; N-TYPE; CRYSTAL; ELECTROLUMINESCENCE; BATTERIES; CSPBBR3; ANATASE AB Halide perovskites have recently been investigated for various solution-processed optoelectronic devices. The majority of studies have focused on using intrinsic halide perovskites, and the intentional incoporation of dopants has not been well explored. In this work, we discovered that small alkali ions, including lithium and sodium ions, could be electrochemically intercalated into a variety of halide and pseudohalide perovskites. The ion intercalation caused a lattice expansion of the perovskite crystals and resulted in an n-type doping of the perovskites. Such electrochemical doping improved the conductivity and changed the color of the perovskites, leading to an electrochromism with more than 40% reduction of transmittance in the 450-850 nm wavelength range. The doped perovskites exhibited improved electron injection efficiency into the pristine perovskite crystals, resulting in bright light-emitting diodes with a low turn-on voltage. C1 [Jiang, Qinglong; Chen, Mingming; Li, Junqiang; Shan, Xin; Yu, Zhibin] Florida State Univ, High Performance Mat Inst, Dept Ind & Mfg Engn, Tallahassee, FL 32310 USA. [Wang, Mingchao; Lin, Shangchao] Florida State Univ, Dept Mech Engn, Mat Sci & Engn Program, Tallahassee, FL 32310 USA. [Siegrist, Theo] Florida State Univ, FAMU FSU Coll Engn, Chem & Biomed Engn, Tallahassee, FL 32310 USA. [Xiao, Qiangfeng] Univ Calif Los Angeles, Dept Chem & Biomol Engn, Los Angeles, CA 90095 USA. [Zeng, Xiaoqiao; Lu, Jun] Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA. [Besara, Tiglet; Xin, Yan] Natl High Magnet Field Lab, 1800 E Paul Dirac Dr, Tallahassee, FL 32310 USA. [Pan, Bicai] Univ Sci & Technol China, Key Lab Strongly Coupled Quantum Matter Phys, Dept Phys, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China. [Wang, Changchun] Fudan Univ, State Key Lab Mol Engn Polymers, Dept Macromol Sci, Adv Mat Lab, Shanghai 200433, Peoples R China. RP Yu, ZB (reprint author), Florida State Univ, High Performance Mat Inst, Dept Ind & Mfg Engn, Tallahassee, FL 32310 USA.; Xiao, QF (reprint author), Univ Calif Los Angeles, Dept Chem & Biomol Engn, Los Angeles, CA 90095 USA. EM qiangfeng.xiao@gmail.com; zyu@fsu.edu RI Pan, Bicai/A-1235-2010; Besara, Tiglet/M-7969-2014 OI Besara, Tiglet/0000-0002-2143-2254 FU Air Force Office of Scientific Research [FA9550-16-1-0124]; National Science Foundation [ECCS-1609032]; NSF [DMR-1157490]; State of Florida FX The authors are thankful for the financial support from Air Force Office of Scientific Research under Award FA9550-16-1-0124 (program manager Dr. Charles Lee), and the support from National Science Foundation under Award ECCS-1609032 (program manager Dr. Nadia El-Masry). TEM work was performed at the National High Magnetic Field Laboratory, which is supported by NSF DMR-1157490 and the State of Florida. The FSU Research Computing Center (RCC) and the computational center of USTC are acknowledged for computational support. We thank Mr. Thomas Geske for critically reviewing the manuscript. NR 33 TC 0 Z9 0 U1 20 U2 20 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD JAN PY 2017 VL 11 IS 1 BP 1073 EP 1079 DI 10.1021/acsnano.6b08004 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EJ0GL UT WOS:000392886500113 PM 28056176 ER PT J AU Letiche, M Eustache, E Freixas, J Demortiere, A De Andrade, V Morgenroth, L Tilmant, P Vaurette, F Troadec, D Roussel, P Brousse, T Lethien, C AF Letiche, Manon Eustache, Etienne Freixas, Jeremy Demortiere, Arnaud De Andrade, Vincent Morgenroth, Laurence Tilmant, Pascal Vaurette, Francois Troadec, David Roussel, Pascal Brousse, Thierry Lethien, Christophe TI Atomic Layer Deposition of Functional Layers for on Chip 3D Li-Ion All Solid State Microbattery SO ADVANCED ENERGY MATERIALS LA English DT Article DE 3D microbatteries; atomic layer deposition; double microtubes; high areal capacity; solid electrolytes ID THIN-FILM LITHIUM; ENERGY-STORAGE; 3-DIMENSIONAL MICROBATTERY; BATTERIES; ELECTRODES; ARCHITECTURES AB Nowadays, millimeter scale power sources are key devices for providing autonomy to smart, connected, and miniaturized sensors. However, until now, planar solid state microbatteries do not yet exhibit a sufficient surface energy density. In that context, architectured 3D microbatteries appear therefore to be a good solution to improve the material mass loading while keeping small the footprint area. Beside the design itself of the 3D microbaterry, one important technological barrier to address is the conformal deposition of thin films (lithiated or not) on 3D structures. For that purpose, atomic layer deposition (ALD) technology is a powerful technique that enables conformal coatings of thin film on complex substrate. An original, robust, and highly efficient 3D scaffold is proposed to significantly improve the geometrical surface of miniaturized 3D microbattery. Four functional layers composing the 3D lithium ion microbattery stacking has been successfully deposited on simple and double microtubes 3D templates. In depth synchrotron X-ray nanotomography and high angle annular dark field transmission electron microscope analyses are used to study the interface between each layer. For the first time, using ALD, anatase TiO2 negative electrode is coated on 3D tubes with Li3PO4 lithium phosphate as electrolyte, opening the way to all solid-state 3D microbatteries. The surface capacity is significantly increased by the proposed topology (high area enlargement factor - thick 3D layer), from 3.5 A h cm(-2) for a planar layer up to 0.37 mA h cm(-2) for a 3D thin film (105 times higher). C1 [Letiche, Manon; Eustache, Etienne; Freixas, Jeremy; Morgenroth, Laurence; Tilmant, Pascal; Vaurette, Francois; Troadec, David; Lethien, Christophe] Univ Lille Sci & Technol, Inst Elect Microelect & Nanotechnol, CNRS, UMR 8520, BP60069, F-59652 Villeneuve Dascq, France. [Letiche, Manon; Roussel, Pascal] Univ Lille 1 Sci & Technol, UCCS, CNRS, UMR 81813, F-59655 Villeneuve Dascq, France. [Letiche, Manon; Eustache, Etienne; Freixas, Jeremy; Demortiere, Arnaud; Brousse, Thierry; Lethien, Christophe] CNRS, FR 3459, Reseau Stockage Electrochim Energie, 33 Rue St Leu, F-80039 Amiens, France. [Eustache, Etienne; Freixas, Jeremy; Brousse, Thierry] Univ Nantes, CNRS, Inst Mat Jean Rouxel, UMR 6502, 2 Rue Houssiniere,BP32229, F-44322 Nantes 3, France. [Demortiere, Arnaud] Univ Picardie Jules Verne, LRCS, CNRS, UMR 7314, 100 Rue St Leu, F-80000 Amiens, France. [De Andrade, Vincent] Argonne Natl Lab, Adv Photon Sources Beam Line, Bldg 401 Rm A4115,9700 S Cass Ave, Argonne, IL 60439 USA. RP Lethien, C (reprint author), Univ Lille Sci & Technol, Inst Elect Microelect & Nanotechnol, CNRS, UMR 8520, BP60069, F-59652 Villeneuve Dascq, France.; Lethien, C (reprint author), CNRS, FR 3459, Reseau Stockage Electrochim Energie, 33 Rue St Leu, F-80039 Amiens, France. EM christophe.lethien@iemn.univ-lille1.frv OI Roussel, Pascal/0000-0001-7243-7293 FU ANR; DGA within the MECANANO project [ANR-12-ASTR-0032-01]; French network on the electrochemical energy storage (RS2E); Store-Ex Labex; French RENATECH network; Fonds Europeen de Developpement Regional (FEDER); CNRS; Region Nord Pas-de-Calais; Ministere de l'Education Nationale de l'Enseignement Superieur et de la Recherche FX This research was financially supported by the ANR and the DGA within the MECANANO project (ANR-12-ASTR-0032-01). The authors also want to thank the French network on the electrochemical energy storage (RS2E), the Store-Ex Labex, the French RENATECH network for the financial support. C. Brillard from IEMN is also thanked for the AFM top surface analysis. Finally, the Fonds Europeen de Developpement Regional (FEDER), CNRS, Region Nord Pas-de-Calais, and Ministere de l'Education Nationale de l'Enseignement Superieur et de la Recherche are acknowledged for funding. NR 41 TC 1 Z9 1 U1 27 U2 27 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1614-6832 EI 1614-6840 J9 ADV ENERGY MATER JI Adv. Energy Mater. PD JAN PY 2017 VL 7 IS 2 AR 1601402 DI 10.1002/aenm.201601402 PG 12 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EJ9XP UT WOS:000393580900012 ER PT J AU Song, JH Zhu, CZ Xu, BZ Fu, SF Engelhard, MH Ye, RF Du, D Beckman, SP Lin, YH AF Song, Junhua Zhu, Chengzhou Xu, Bo Z. Fu, Shaofang Engelhard, Mark H. Ye, Ranfeng Du, Dan Beckman, Scott P. Lin, Yuehe TI Bimetallic Cobalt-Based Phosphide Zeolitic Imidazolate Framework: CoPx Phase-Dependent Electrical Conductivity and Hydrogen Atom Adsorption Energy for Efficient Overall Water Splitting SO ADVANCED ENERGY MATERIALS LA English DT Article DE bimetallic phosphides; electrical conductivity; hydrogen adsorption; water splitting; zeolitic imidazolate frameworks ID METAL-ORGANIC FRAMEWORKS; ACTIVE EDGE SITES; OXYGEN REDUCTION REACTION; EVOLUTION REACTION; HIGH-PERFORMANCE; MOLYBDENUM-CARBIDE; BIFUNCTIONAL ELECTROCATALYSTS; ABSORPTION-SPECTROSCOPY; HIGHLY EFFICIENT; NANOWIRE ARRAYS AB Cobalt-based bimetallic phosphide encapsulated in carbonized zeolitic imadazolate frameworks has been successfully synthesized and showed excellent activities toward both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). Density functional theory calculation and electrochemical measurements reveal that the electrical conductivity and electrochemical activity are closely associated with the Co2P/CoP mixed phase behaviors upon Cu metal doping. This relationship is found to be the decisive factor for enhanced electrocatalytic performance. Moreover, the precise control of Cu content in Co-host lattice effectively alters the Gibbs free energy for H* adsorption, which is favorable for facilitating reaction kinetics. Impressively, an optimized performance has been achieved with mild Cu doping in Cu0.3Co2.7P/nitrogen-doped carbon (NC) which exhibits an ultralow overpotential of 0.19 V at 10 mA cm(-2) and satisfying stability for OER. Cu0.3Co2.7P/NC also shows excellent HER activity, affording a current density of 10 mA cm(-2) at a low overpotential of 0.22 V. In addition, a homemade electrolyzer with Cu0.3Co2.7P/NC paired electrodes shows 60% larger current density than Pt/RuO2 couple at 1.74 V, along with negligible catalytic deactivation after 50 h operation. The manipulation of electronic structure by controlled incorporation of second metal sheds light on understanding and synthesizing bimetallic transition metal phosphides for electrolysis-based energy conversion. C1 [Song, Junhua; Zhu, Chengzhou; Xu, Bo Z.; Fu, Shaofang; Ye, Ranfeng; Du, Dan; Beckman, Scott P.; Lin, Yuehe] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. [Engelhard, Mark H.; Lin, Yuehe] Pacific Northwest Natl Lab, Richland, WA 99352 USA. RP Lin, YH (reprint author), Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA.; Lin, YH (reprint author), Pacific Northwest Natl Lab, Richland, WA 99352 USA. EM Yuehe.lin@wsu.edu RI FU, SHAOFANG/D-2328-2016 OI FU, SHAOFANG/0000-0002-7871-6573 FU Washington State University; Department of Energy's Office of Biological and Environmental Research; DOE [DE-AC05-76RL01830] FX J.S. and C.Z. contributed equally to this work. This work was supported by a start-up grant from Washington State University. The authors thank Franceschi Microscopy & Image Center at Washington State University for TEM measurements. The XPS analysis was performed using Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated for DOE by Battelle under Contract DE-AC05-76RL01830. The word "normalized" was added at the beginning of the caption of figure 4d on January 25, 2017. NR 53 TC 1 Z9 1 U1 107 U2 107 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1614-6832 EI 1614-6840 J9 ADV ENERGY MATER JI Adv. Energy Mater. PD JAN PY 2017 VL 7 IS 2 AR 1601555 DI 10.1002/aenm.201601555 PG 9 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EJ9XP UT WOS:000393580900017 ER PT J AU Yoon, G Kim, H Park, I Kang, K AF Yoon, Gabin Kim, Haegyeom Park, Inchul Kang, Kisuk TI Conditions for Reversible Na Intercalation in Graphite: Theoretical Studies on the Interplay Among Guest Ions, Solvent, and Graphite Host SO ADVANCED ENERGY MATERIALS LA English DT Article DE cointercalation; graphite intercalation compounds; first-principles calculations; Na-ion batteries ID LITHIUM-ION; PROPYLENE CARBONATE; BATTERIES; ELECTRODE; LI; SIMULATION; BEHAVIOR; STORAGE; GLYMES AB Graphite is the most widely used anode material for Li-ion batteries and is also considered a promising anode for K-ion batteries. However, Na+, a similar alkali ion to Li+ or K+, is incapable of being intercalated into graphite and thus, graphite is not considered a potential electrode for Na-ion batteries. This atypical behavior of Na has drawn considerable attention; however, a clear explanation of its origin has not yet been provided. Herein, through a systematic investigation of alkali metal graphite intercalation compounds (AM-GICs, AM = Li, Na, K, Rb, Cs) in various solvent environments, it is demonstrated that the unfavorable local Na-graphene interaction primarily leads to the instability of Na-GIC formation but can be effectively modulated by screening Na ions with solvent molecules. Moreover, it is shown that the reversible Na intercalation into graphite is possible only for specific conditions of electrolytes with respect to the Na-solvent solvation energy and the lowest unoccupied molecular orbital level of the complexes. It is believed that these conditions are applicable to other electrochemical systems involving guest ions and an intercalation host and hint at a general strategy to tailor the electrochemical intercalation between pure guest ion intercalation and cointercalation. C1 [Yoon, Gabin; Kim, Haegyeom; Park, Inchul; Kang, Kisuk] Seoul Natl Univ, Dept Mat Sci & Engn, Res Inst Adv Mat, 1 Gwanak Ro, Seoul 151742, South Korea. [Yoon, Gabin; Park, Inchul; Kang, Kisuk] Seoul Natl Univ, Ctr Nanoparticle Res, Inst Basic Sci, 1 Gwanak Ro, Seoul 151742, South Korea. [Kim, Haegyeom] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Kang, K (reprint author), Seoul Natl Univ, Dept Mat Sci & Engn, Res Inst Adv Mat, 1 Gwanak Ro, Seoul 151742, South Korea.; Kang, K (reprint author), Seoul Natl Univ, Ctr Nanoparticle Res, Inst Basic Sci, 1 Gwanak Ro, Seoul 151742, South Korea. EM matlgen1@snu.ac.kr FU Korea Institute of Energy Technology Evaluation and Planning (KETEP); Ministry of Trade, Industry & Energy (MOTIE) of the Republic of Korea [20158510050040] FX This work was supported by the Korea Institute of Energy Technology Evaluation and Planning (KETEP) and the Ministry of Trade, Industry & Energy (MOTIE) of the Republic of Korea (Grant No. 20158510050040). NR 46 TC 0 Z9 0 U1 16 U2 16 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1614-6832 EI 1614-6840 J9 ADV ENERGY MATER JI Adv. Energy Mater. PD JAN PY 2017 VL 7 IS 2 AR 1601519 DI 10.1002/aenm.201601519 PG 9 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EJ9XP UT WOS:000393580900015 ER PT J AU Zhou, C Zhang, GC Zhong, CM Jia, XE Luo, P Xu, RG Gao, K Jiang, XF Liu, F Russell, TP Huang, F Cao, Y AF Zhou, Cheng Zhang, Guichuan Zhong, Chengmei Jia, Xiaoe Luo, Peng Xu, Rongguo Gao, Ke Jiang, Xiaofang Liu, Feng Russell, Thomas P. Huang, Fei Cao, Yong TI Toward High Efficiency Polymer Solar Cells: Influence of Local Chemical Environment and Morphology SO ADVANCED ENERGY MATERIALS LA English DT Article ID OPEN-CIRCUIT VOLTAGE; DONOR-ACCEPTOR HETEROJUNCTIONS; FIELD-EFFECT TRANSISTORS; LOW BANDGAP POLYMER; CONJUGATED POLYMERS; SIDE-CHAIN; PHOTOVOLTAIC PROPERTIES; ORGANIC PHOTOVOLTAICS; SIGNIFICANT IMPACT; GAP POLYMERS AB The chemical structure of conjugated polymers plays an important role in determining their physical properties that, in turn, dictates their performance in photovoltaic devices. 5-Fluoro-2,1,3-benzothiadiazole, an asymmetric unit, is incorporated into a thiophene-based polymer backbone to generate a hole conducting polymers with controlled regioregularity. A high dipole moment is seen in regioregular polymers, which have a tighter interchain stacking that promotes the formation of a morphology in bulk heterojunction blends with improved power conversion efficiencies. Aliphatic side chain substitution is systematically varied to understand the influence of side chain length and symmetry on the morphology and resultant performance. This side chain modification is found to influence crystal orientation and the phase separated morphology. Using the asymmetric side chain substitution with regioregularity of the main chain, an optimized power conversion efficiency of 9.06% is achieved, with an open circuit voltage of 0.72 V, a short circuit current of 19.63 mA cm(-2), and a fill factor over 65%. These results demonstrate that the local chemical environment can dramatically influence the physical properties of the resultant material. C1 [Zhou, Cheng; Zhang, Guichuan; Zhong, Chengmei; Jia, Xiaoe; Luo, Peng; Xu, Rongguo; Gao, Ke; Jiang, Xiaofang; Huang, Fei; Cao, Yong] South China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Guangdong, Peoples R China. [Liu, Feng] Shanghai Jiao Tong Univ, Dept Phys & Astron, Shanghai 200240, Peoples R China. [Liu, Feng; Russell, Thomas P.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Russell, Thomas P.] Univ Massachusetts, Polymer Sci & Engn Dept, Amherst, MA 01003 USA. RP Huang, F (reprint author), South China Univ Technol, State Key Lab Luminescent Mat & Devices, Inst Polymer Optoelect Mat & Devices, Guangzhou 510640, Guangdong, Peoples R China.; Liu, F (reprint author), Shanghai Jiao Tong Univ, Dept Phys & Astron, Shanghai 200240, Peoples R China.; Liu, F; Russell, TP (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Russell, TP (reprint author), Univ Massachusetts, Polymer Sci & Engn Dept, Amherst, MA 01003 USA. EM fengliu82@sjtu.edu.cn; russell@mail.pse.umass.edu; msfhuang@scut.edu.cn RI Liu, Feng/J-4361-2014 OI Liu, Feng/0000-0002-5572-8512 FU Ministry of Science and Technology [2014CB643501]; Natural Science Foundation of China [51521002, 21520102006, 21490573, 21125419]; Guangdong Natural Science Foundation [S2012030006232]; U.S. Office of Naval Research [N00014-15-1-2244]; DOE, Office of Science, and Office of Basic Energy Sciences FX C.Z. and G.Z. contributed equally to this work. This work was financially supported by the Ministry of Science and Technology (No. 2014CB643501); the Natural Science Foundation of China (Nos. 51521002, 21520102006, 21490573, and 21125419); Guangdong Natural Science Foundation (Grant No. S2012030006232); F.L. and T.P.R. were supported by the U.S. Office of Naval Research under contract N00014-15-1-2244. Portions of this research were carried out at beamline 7.3.3 and 11.0.1.2 at the Advanced Light Source, and Molecular Foundry, Lawrence Berkeley National Laboratory, which was supported by the DOE, Office of Science, and Office of Basic Energy Sciences. NR 72 TC 0 Z9 0 U1 18 U2 18 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1614-6832 EI 1614-6840 J9 ADV ENERGY MATER JI Adv. Energy Mater. PD JAN PY 2017 VL 7 IS 1 AR 1601081 DI 10.1002/aenm.201601081 PG 10 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Energy & Fuels; Materials Science; Physics GA EJ9YO UT WOS:000393583600017 ER PT J AU Martin, RM Moseman-Valtierra, S AF Martin, Rose M. Moseman-Valtierra, Serena TI Plant manipulations and diel cycle measurements test drivers of carbon dioxide and methane fluxes in a Phragmites australis-invaded coastal marsh SO AQUATIC BOTANY LA English DT Article DE Carbon dioxide; Methane; Phragmites australis; Salt marsh; Cavity ringdown spectroscopy; Diel patterns ID SALT-MARSH; SPARTINA-ALTERNIFLORA; NEW-ENGLAND; NATURAL-WATERS; NEW-JERSEY; EMISSIONS; SALINITY; WETLANDS; TRANSPORT; GASES AB Invasion of coastal marshes by Phragmites australis may alter carbon cycling, including fluxes of the greenhouse gases (GHGs) carbon dioxide (CO2) and methane (CH4). Understanding patterns and drivers of these GHG fluxes in P. australis-invaded coastal marshes is critical to predicting how this widespread biological invasion may impact carbon (C) sequestration in coastal marshes. The objectives of this study were (1) to test effects of P. australis aboveground vegetation removal on GHG fluxes over short timescales (up to 4 months) and (2) to contrast diel patterns of GHG fluxes in P. australis-vegetated and cleared plots. First, effects of mechanical aboveground P. australis biomass removal on GHG fluxes and soil variables were tested over a series of short-term durations (from min to months). Next, on 3 dates, GHG fluxes were measured every 3 h over complete diel cycles. Net daytime CO2 uptake (-60 to 100 mu mol m(-2) s(-1)) was observed where P. australis was left intact. All durations of vegetation removal produced similar CO2 emissions to those measured from intact P. australis plots during evening hours. CH4 fluxes did not differ where P. australis was removed or left intact. Greater daytime CH4 emissions (75-100 mu mol m(-2) h(-1)) were found than at night (20-40 mu mol m(-2) h(-1)) from both cleared and vegetated plots. Results of this study suggest that CO2 fluxes in this system vary primarily due to substantial photosynthetic uptake by P. australis, and that CH4 emissions are likely driven by abiotic factors, such as temperature, that vary on diel cycles. Calculation of net GHG fluxes in this P. australis-invaded coastal marsh indicates that it is a GHG sink during the growing season. (C) 2016 Elsevier B.V. All rights reserved. C1 [Martin, Rose M.; Moseman-Valtierra, Serena] Univ Rhode Isl, Dept Biol Sci, 120 Flagg Rd, Kingston, RI 02881 USA. RP Martin, RM (reprint author), ORISE, EPA Atlantic Ecol Div, 27 Tarzwell Dr, Narragansett, RI 02882 USA. EM rose.m.martin.31@gmail.com FU USDA National Institute of Food and Agriculture [229286]; National Science Foundation EPSCoR [EPS-1004057] FX This work was supported by the USDA National Institute of Food and Agriculture (Hatch project #229286, grant to Moseman-Valtierra) and the National Science Foundation EPSCoR Coperative Agreement (#EPS-1004057, graduate research fellowship to Martin). We thank I. Armitstead, L. Brannon, I. China, S. Doman, S. Kelley, T. Moebus, and A. Moen for field support, and especially J. Friedman and R. Quinn for assistance with 24-h sampling days. We are grateful to C. Wigand and to two anonymous reviewers for their helpful comments on this manuscript, and to C. Martin for assistance with R code for expediting gas flux calculations. NR 40 TC 0 Z9 0 U1 8 U2 8 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-3770 EI 1879-1522 J9 AQUAT BOT JI Aquat. Bot. PD JAN PY 2017 VL 137 BP 16 EP 23 DI 10.1016/j.aquabot.2016.11.003 PG 8 WC Plant Sciences; Marine & Freshwater Biology SC Plant Sciences; Marine & Freshwater Biology GA EI8WC UT WOS:000392787900003 ER PT J AU Tsivion, E Veccham, SP Head-Gordon, M AF Tsivion, Ehud Veccham, Srimukh Prasad Head-Gordon, Martin TI High-Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated Catechols SO CHEMPHYSCHEM LA English DT Article DE adsorption; density functional theory; hydrogen storage; materials science; metal-organic frameworks ID ORGANIC FRAMEWORK UIO-66; H-2 BINDING; FUNCTIONALIZATION; STABILITY; LINKERS AB Insertion of open metal sites (OMS) into metal-organic frameworks (MOFs) is a promising strategy for preparation of physical adsorbents that enable H-2 storage at room temperature. Density functional theory (DFT) calculations are reported on a promising paradigm for adsorption of multiple hydrogen molecules to a single OMS attached to an MOF linker via a catechol or thiocatechol. The interactions between adsorbed H-2 and the OMS are characterized with special attention to their degrees of freedom and thermal properties. By combining the present calculations with experimental data, some of these materials are predicted to have usable capacities close to the Department of Energy (DOE) 2020 target of 40grL(-1) marking them as important synthetic targets. Surprisingly, calculations suggest that a Ca-catechol OMS retains the ability to bind up to two hydrogens even in the presence of residual solvent. C1 [Tsivion, Ehud; Veccham, Srimukh Prasad; Head-Gordon, Martin] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Tsivion, Ehud] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Head-Gordon, Martin] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Head-Gordon, M (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Head-Gordon, M (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM mhg@cchem.berkeley.edu OI Family Name Deactivated, Given Names Deactivated/0000-0002-5348-637X FU U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office [DE-AC02-05CH11231] FX The authors gratefully acknowledge research support from the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office, under Contract No. DE-AC02-05CH11231. NR 27 TC 0 Z9 0 U1 4 U2 4 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1439-4235 EI 1439-7641 J9 CHEMPHYSCHEM JI ChemPhysChem PD JAN PY 2017 VL 18 IS 2 BP 184 EP 188 DI 10.1002/cphc.201601215 PG 5 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EJ4KP UT WOS:000393186100003 PM 27860151 ER PT J AU Baruzzini, ML Hall, HL Watrous, MG Spencer, KJ Stanley, FE AF Baruzzini, Matthew L. Hall, Howard L. Watrous, Matthew G. Spencer, Khalil J. Stanley, Floyd E. TI Enhanced ionization efficiency in TIMS analyses of plutonium and americium using porous ion emitters SO INTERNATIONAL JOURNAL OF MASS SPECTROMETRY LA English DT Article DE Thermal ionization mass spectrometry (TIMS); Porous ion emitter (PIE); Ionization efficiency; Americium; Plutonium; Nuclear forensics AB Investigations of enhanced sample utilization in thermal ionization mass spectrometry (TIMS) using porous ion emitter (PIE) techniques for the analyses of trace quantities of americium and plutonium were performed. Repeat ionization efficiency (i.e., the ratio of ions detected to atoms loaded on the filament) measurements were conducted on sample sizes ranging from 10-100 pg for americium and 1-100 pg for plutonium using PIE and traditional (i.e., a single, zone-refined rhenium, flat filament ribbon with a carbon ionization enhancer)TIMS filament sources. When compared to traditional filaments, PIEs exhibited an average boost in ionization efficiency of similar to 550% for plutonium and similar to 1100% for americium. A maximum average efficiency of 1.09% was observed at a 1 pg plutonium sample loading using PIEs. Supplementary trials were conducted using newly developed platinum PIEs to analyze 10 pg mass loadings of plutonium. Platinum PIEs exhibited an additional similar to 134% boost in ion yield over standard PIEs and similar to 736% over traditional filaments at the same sample loading level. (C) 2016 Elsevier B.V. All rights reserved. C1 [Baruzzini, Matthew L.; Spencer, Khalil J.; Stanley, Floyd E.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Baruzzini, Matthew L.; Hall, Howard L.] Univ Tennessee, Dept Nucl Engn, Knoxville, TN 37996 USA. [Watrous, Matthew G.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Baruzzini, ML (reprint author), Los Alamos Natl Lab, POB 1663,MS B228, Los Alamos, NM 87544 USA. EM mbaruzzini@lanl.gov FU U.S. Department of Homeland Security [2012-DN-130-NF0001-02]; U.S. Department of Energy/National Nuclear Security Administration Office of Nonproliferation and Verification Research and Development; U.S. Department of Energy through the LANL/LDRD Program FX The authors gratefully acknowledge the support of the U.S. Department of Homeland Security under Grant Award Number, 2012-DN-130-NF0001-02. The views and conclusions cohtained in this document are those of the authors and should not be interpreted as necessarily representing the official policies, either expressed or implied, of the U.S. Department of Homeland Security. The authors would also to express their gratitude for the support provided by the U.S. Department of Energy/National Nuclear Security Administration Office of Nonproliferation and Verification Research and Development and the U.S. Department of Energy through the LANL/LDRD Program. This document has been reviewed and approved for release under LA-UR-16-26867. NR 12 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1387-3806 EI 1873-2798 J9 INT J MASS SPECTROM JI Int. J. Mass Spectrom. PD JAN PY 2017 VL 412 BP 8 EP 13 DI 10.1016/j.ijms.2016.11.013 PG 6 WC Physics, Atomic, Molecular & Chemical; Spectroscopy SC Physics; Spectroscopy GA EJ0LV UT WOS:000392901300002 ER PT J AU Chen, JCH Unkefer, CJ AF Chen, Julian C. -H. Unkefer, Clifford J. TI Fifteen years of the Protein Crystallography Station: the coming of age of macromolecular neutron crystallography SO IUCRJ LA English DT Article DE neutron crystallography; Protein Crystallography Station; Los Alamos Neutron Scattering Center; H atoms; enzyme mechanisms ID D-XYLOSE ISOMERASE; X-RAY-DIFFRACTION; III ANTIFREEZE PROTEIN; CARBONIC-ANHYDRASE II; DIISOPROPYL FLUOROPHOSPHATASE DFPASE; HYDROGEN-BONDING GEOMETRIES; HIGH-RESOLUTION NEUTRON; JOINT NEUTRON; SOLVENT STRUCTURE; PROTONATION STATES AB The Protein Crystallography Station (PCS), located at the Los Alamos Neutron Scattering Center (LANSCE), was the first macromolecular crystallography beamline to be built at a spallation neutron source. Following testing and commissioning, the PCS user program was funded by the Biology and Environmental Research program of the Department of Energy Office of Science (DOE-OBER) for 13 years (2002-2014). The PCS remained the only dedicated macromolecular neutron crystallography station in North America until the construction and commissioning of the MaNDi and IMAGINE instruments at Oak Ridge National Laboratory, which started in 2012. The instrument produced a number of research and technical outcomes that have contributed to the field, clearly demonstrating the power of neutron crystallography in helping scientists to understand enzyme reaction mechanisms, hydrogen bonding and visualization of H-atom positions, which are critical to nearly all chemical reactions. During this period, neutron crystallography became a technique that increasingly gained traction, and became more integrated into macromolecular crystallography through software developments led by investigators at the PCS. This review highlights the contributions of the PCS to macromolecular neutron crystallography, and gives an overview of the history of neutron crystallography and the development of macromolecular neutron crystallography from the 1960s to the 1990s and onwards through the 2000s. C1 [Chen, Julian C. -H.; Unkefer, Clifford J.] Los Alamos Natl Lab, Prot Crystallog Stn, Biosci Div, Los Alamos, NM 87545 USA. [Chen, Julian C. -H.] Univ Toledo, Dept Chem & Biochem, Toledo, OH 43606 USA. RP Chen, JCH (reprint author), Los Alamos Natl Lab, Prot Crystallog Stn, Biosci Div, Los Alamos, NM 87545 USA.; Chen, JCH (reprint author), Univ Toledo, Dept Chem & Biochem, Toledo, OH 43606 USA. EM chen_j@lanl.gov FU Department of Energy Office of Science (DOE-OBER) FX The authors thank Virginia Unkefer for editing, and the designers, instrument scientists and technical and support staff, past and present, including Benno Schoenborn, Paul Langan, Zoe Fisher, Andrey Kovalevsky, Marat Mustyakimov, Leighton Coates, John-Paul Bacik, Javier Gonzalez, Oksana Gerlits, Gayle Greene, Mary Jo Waltman, Kelly Knickerbocker, Melvin Borrego and Jason Gochanour. We thank Professor John Helliwell for his insightful comments. The PCS user program was funded by the Department of Energy Office of Science (DOE-OBER). NR 99 TC 0 Z9 0 U1 3 U2 3 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2052-2525 J9 IUCRJ JI IUCrJ PD JAN PY 2017 VL 4 BP 72 EP 86 DI 10.1107/S205225251601664X PN 1 PG 15 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA EJ0UK UT WOS:000392925800009 PM 28250943 ER PT J AU Kroon-Batenburg, LMJ Helliwell, JR McMahon, B Terwilliger, TC AF Kroon-Batenburg, Loes M. J. Helliwell, John R. McMahon, Brian Terwilliger, Thomas C. TI Raw diffraction data preservation and reuse: overview, update on practicalities and metadata requirements SO IUCRJ LA English DT Review DE raw diffraction data; data archiving; metadata descriptors for raw data; diversity of crystallographic instrumentation ID STRUCTURAL BIOLOGY; CAUTIONARY-TALE; ALWAYS-GO; CRYSTALLOGRAPHY; CISPLATIN; FORMAT; PUBLICATION; CARBOPLATIN; EXPERIENCES; DEPOSITION AB A topical review is presented of the rapidly developing interest in and storage options for the preservation and reuse of raw data within the scientific domain of the IUCr and its Commissions, each of which operates within a great diversity of instrumentation. A resume is included of the case for raw diffraction data deposition. An overall context is set by highlighting the initiatives of science policy makers towards an 'Open Science' model within which crystallographers will increasingly work in the future; this will bring new funding opportunities but also new codes of procedure within open science frameworks. Skills education and training for crystallographers will need to be expanded. Overall, there are now the means and the organization for the preservation of raw crystallographic diffraction data via different types of archive, such as at universities, disciplinespecific repositories (Integrated Resource for Reproducibility in Macromolecular Crystallography, Structural Biology Data Grid), general public data repositories (Zenodo, ResearchGate) and centralized neutron and X-ray facilities. Formulation of improved metadata descriptors for the raw data types of each of the IUCr Commissions is in progress; some detailed examples are provided. A number of specific case studies are presented, including an example research thread that provides complete open access to raw data. C1 [Kroon-Batenburg, Loes M. J.] Univ Utrecht, Bijvoet Ctr Biomol Res, Crystal & Struct Chem, Padualaan 8, NL-3584 CH Utrecht, Netherlands. [Helliwell, John R.] Univ Manchester, Fac Engn & Phys Sci, Sch Chem, Brunswick St, Manchester M13 9PL, Lancs, England. [McMahon, Brian] Int Union Crystallog, 5 Abbey Sq, Chester CH1 2HU, Cheshire, England. [Terwilliger, Thomas C.] Los Alamos Natl Lab, Biosci Div, Mail Stop M888, Los Alamos, NM 87507 USA. RP Helliwell, JR (reprint author), Univ Manchester, Fac Engn & Phys Sci, Sch Chem, Brunswick St, Manchester M13 9PL, Lancs, England. EM john.helliwell@manchester.ac.uk OI McMahon, Brian/0000-0003-0391-0002 NR 49 TC 2 Z9 2 U1 2 U2 2 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2052-2525 J9 IUCRJ JI IUCrJ PD JAN PY 2017 VL 4 BP 87 EP 99 DI 10.1107/S2052252516018315 PN 1 PG 13 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA EJ0UK UT WOS:000392925800010 PM 28250944 ER PT J AU Dettmer, A Ball, R Boving, TB Khan, NA Schaub, T Sudasinghe, N Fernandez, CA Carroll, KC AF Dettmer, Adam Ball, Raymond Boving, Thomas B. Khan, Naima A. Schaub, Tanner Sudasinghe, Nilusha Fernandez, Carlos A. Carroll, Kenneth C. TI Stabilization and prolonged reactivity of aqueous-phase ozone with cyclodextrin SO JOURNAL OF CONTAMINANT HYDROLOGY LA English DT Article DE Cyclodextrin; Ozone; Advanced oxidation; In-situ chemical oxidation; ISCO; Groundwater remediation, clathrate ID DISSOCIATING ORGANIC-COMPOUNDS; MODIFIED FENTON REACTION; ENHANCED SOLUBILIZATION; INORGANIC-COMPOUNDS; RATE CONSTANTS; HYDROGEN-PEROXIDE; HEAVY-METALS; REMEDIATION; OXIDATION; COMPLEXATION AB Recalcitrant organic groundwater contaminants, such as 1,4-dioxane, may require strong oxidants for complete mineralization. However, their efficacy for in-situ chemical oxidation (ISCO) is limited by oxidant decay and reactivity. Hydroxypropyl-beta-cydodextrin (HP beta CD) was examined for its ability to stabilize aqueous-phase ozone (O-3) and prolong oxidation potential through inclusion complex formation. Partial transformation of HP beta CD by O-3 was observed. However, HP beta CD proved to be sufficiently recalcitrant, because it was only partially degraded in the presence of O-3. The formation of a HP beta CD:O-3 clathrate complex was observed, which stabilized decay of O-3. The presence of HI13CD increased the O-3 half-life linearly with increasing HP beta CD: O-3 molar ratio. The O-3 halflife in solutions increased by as much as 40-fold relative to HP beta CD-free O-3 Solutions. Observed O-3 release from HP beta CD and indigo oxidation confirmed that the formation of the inclusion complex is reversible. This proof-of concept study demonstrates that HP beta CD can complex O-3 while preserving its reactivity. These results suggest that the use of clathrate stabilizers, such as HP beta CD, can support the development of a facilitated-transport enabled ISCO for the O-3 treatment of groundwater contaminated with recalcitrant compounds. (C) 2016 Elsevier B.V. All rights reserved. C1 [Dettmer, Adam; Khan, Naima A.; Schaub, Tanner; Sudasinghe, Nilusha; Carroll, Kenneth C.] New Mexico State Univ, MSC 3Q,POB 30003, Las Cruces, NM 88003 USA. [Ball, Raymond] Enchem Engn Inc, 151 Calif St, Newton, MA 02458 USA. [Boving, Thomas B.] Univ Rhode Isl, Kingston, RI 02881 USA. [Fernandez, Carlos A.] Pacific Northwest Natl Lab, Richland, WA 99354 USA. RP Carroll, KC (reprint author), New Mexico State Univ, MSC 3Q,POB 30003, Las Cruces, NM 88003 USA. EM kccarr@nmsu.edu RI Carroll, Kenneth/H-5160-2011 OI Carroll, Kenneth/0000-0003-2097-9589 FU US Department of Defense Strategic Environmental Research and Development Program (SERDP) Project [ER-2302]; USDA National Institute of Food and Agriculture [1006845]; U.S. Air Force Civil Engineer Center (AFCEC) Project [FA8903-11-C-8004]; United States National Science Foundation [IIA-1301346]; Center for Animal Health and Food Safety; Plant & Environmental Science Department at NMSU FX This research was primarily supported by the US Department of Defense Strategic Environmental Research and Development Program (SERDP) Project ER-2302. Additional support from USDA National Institute of Food and Agriculture (Hatch project 1006845), the U.S. Air Force Civil Engineer Center (AFCEC) Project FA8903-11-C-8004, the United States National Science Foundation (IIA-1301346), the Center for Animal Health and Food Safety, and the Plant & Environmental Science Department at NMSU is appreciated. EnChem Engineering, Inc.'s patent was utilized herein (US Patent 8,049,056). We also appreciate the support of Omar Holguin, Barry Dungan, Alan Moore, Barbara Hunter, Sativa Cruz, April Ulery, Michael Johnson, Mark Brusseau, and members of the Carroll Lab. NR 47 TC 0 Z9 0 U1 8 U2 8 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0169-7722 EI 1873-6009 J9 J CONTAM HYDROL JI J. Contam. Hydrol. PD JAN PY 2017 VL 196 BP 1 EP 9 DI 10.1016/j.jconhyd.2016.11.003 PG 9 WC Environmental Sciences; Geosciences, Multidisciplinary; Water Resources SC Environmental Sciences & Ecology; Geology; Water Resources GA EJ0LL UT WOS:000392900100001 PM 27993469 ER PT J AU Crago, CL Chernyakhovskiy, I AF Crago, Christine Lasco Chernyakhovskiy, Ilya TI Are policy incentives for solar power effective? Evidence from residential installations in the Northeast SO JOURNAL OF ENVIRONMENTAL ECONOMICS AND MANAGEMENT LA English DT Article DE Solar PV; Renewable energy policies; Incentives for solar PV ID UNITED-STATES; ELECTRICITY; ADOPTION; CONSERVATION; TECHNOLOGY; DIFFUSION; IDEOLOGY; IMPACT; GREEN; RATES AB State incentives for solar power have grown significantly in the past several years. This paper examines the effectiveness of policy incentives to increase residential solar photovoltaic (PV) capacity. We use county-level panel data and control for demographic characteristics, solar resources, and pro-environmental preferences. Results show that among financial incentives, rebates have the most impact with an additional $1 per watt rebate increasing annual PV capacity additions by close to 50%. Factors that affect financial returns to solar PV such as electricity price and solar insolation are also found to be significant. Results also point to a significant positive relationship between hybrid vehicle sales and residential PV capacity growth, indicating the importance of pro-environmental preferences as a predictor of solar PV demand. Back of the envelope calculations suggest that the cost of carbon mitigation through rebates is around $184 per ton of CO2. (C) 2016 Elsevier Inc. All rights reserved. C1 [Crago, Christine Lasco] Univ Massachusetts Amherst, Dept Resource Econ, 216 Stockbridge Hall,80 Campus Ctr Way, Amherst, MA 01003 USA. [Chernyakhovskiy, Ilya] Natl Renewable Energy Lab, 15013 Denver W Pkwy, Golden, CO 80401 USA. RP Crago, CL (reprint author), Univ Massachusetts Amherst, Dept Resource Econ, 216 Stockbridge Hall,80 Campus Ctr Way, Amherst, MA 01003 USA. EM ccrago@resecon.umass.edu NR 48 TC 0 Z9 0 U1 8 U2 8 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0095-0696 EI 1096-0449 J9 J ENVIRON ECON MANAG JI J.Environ.Econ.Manage. PD JAN PY 2017 VL 81 BP 132 EP 151 DI 10.1016/j.jeem.2016.09.008 PG 20 WC Business; Economics; Environmental Studies SC Business & Economics; Environmental Sciences & Ecology GA EJ2AP UT WOS:000393012400008 ER PT J AU Xi, ML Lu, DA Gui, DW Qi, ZM Zhang, GN AF Xi, Maolong Lu, Dan Gui, Dongwei Qi, Zhiming Zhang, Guannan TI Calibration of an agricultural-hydrological model (RZWQM2) using surrogate global optimization SO JOURNAL OF HYDROLOGY LA English DT Article DE RZWQM2; Sparse grid; Surrogate model; QPSO algorithm; Global optimization ID PARTICLE SWARM OPTIMIZATION; STOCHASTIC COLLOCATION METHOD; DIMENSIONAL DISCONTINUITY DETECTION; PARTIAL-DIFFERENTIAL-EQUATIONS; FIELD-MEASURED DATA; RANDOM INPUT DATA; MULTIOBJECTIVE DESIGN; SENSITIVITY-ANALYSIS; HETEROGENEOUS MEDIA; SUBSURFACE DRAINAGE AB Robust calibration of an agricultural-hydrological model is critical for simulating crop yield and water quality and making reasonable agricultural management. However, calibration of the agricultural-hydrological system models is challenging because of model complexity, the existence of strong parameter correlation, and significant computational requirements. Therefore, only a limited number of simulations can be allowed in any attempt to find a near-optimal solution within an affordable time, which greatly restricts the successful application of the model. The goal of this study is to locate the optimal solution of the Root Zone Water Quality Model (RZWQM2) given a limited simulation time, so as to improve the model simulation and help make rational and effective agricultural-hydrological decisions. To this end, we propose a computationally efficient global optimization procedure using sparse-grid based surrogates. We first used advanced sparse grid (SG) interpolation to construct a surrogate system of the actual RZWQM2, and then we calibrate the surrogate model using the global optimization algorithm, Quantum-behaved Particle Swarm Optimization (QPSO). As the surrogate model is a polynomial with fast evaluation, it can be efficiently evaluated with a sufficiently large number of times during the optimization, which facilitates the global search. We calibrate seven model parameters against five years of yield, drain flow, and NO3-N loss data from a subsurface-drained corn-soybean field in Iowa. Results indicate that an accurate surrogate model can be created for the RZWQM2 with a relatively small number of SG points (i.e., RZWQM2 runs). Compared to the conventional QPSO algorithm, our surrogate based optimization method can achieve a smaller objective function value and better calibration performance using a fewer number of expensive RZWQM2 executions, which greatly improves computational efficiency. Published by Elsevier B.V. C1 [Xi, Maolong] Wuxi Inst Technol, Dept Control Technol, Wuxi 214121, Jiangsu, Peoples R China. [Lu, Dan] Oak Ridge Natl Lab, Climate Change Sci Inst, Div Math & Comp Sci, Oak Ridge, TN 37831 USA. [Gui, Dongwei] Chinese Acad Sci, Xinjiang Inst Ecol & Geog, Cele Natl Stn Observat & Res Desert Grassland Eco, Urumqi 830011, Peoples R China. [Qi, Zhiming] McGill Univ, Dept Bioresource Engn, Ste Anne De Bellevue, PQ H9X 3V9, Canada. [Zhang, Guannan] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA. RP Lu, DA (reprint author), Oak Ridge Natl Lab, Climate Change Sci Inst, Div Math & Comp Sci, Oak Ridge, TN 37831 USA.; Gui, DW (reprint author), Chinese Acad Sci, Xinjiang Inst Ecol & Geog, Cele Natl Stn Observat & Res Desert Grassland Eco, Urumqi 830011, Peoples R China. EM lud1@ornl.gov; guidwei@163.com OI Lu, Dan/0000-0001-5162-9843 FU National Natural Science Foundation of China [41471031, 61170119]; Natural Science Foundation for College and Universities in Jiangsu Province [16KJB520051]; Qing Lan Project of Jiangsu; Wuxi Institute of Technology; U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research; U.S. Defense Advanced Research Projects Agency, Defense Sciences Office [HR0011619523]; U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Applied Mathematics program [ERKJ259]; U.S. National Science Foundation, Computational Mathematics program [1620027]; U.S. Department of Energy [DE-AC05-00OR22725] FX The research work was supported by the National Natural Science Foundation of China (Project Number: 41471031, 61170119), partly by Natural Science Foundation for College and Universities in Jiangsu Province (Project Number: 16KJB520051), as well as the Qing Lan Project of Jiangsu and Wuxi Institute of Technology. This material is also based upon work supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research; the U.S. Defense Advanced Research Projects Agency, Defense Sciences Office under contract HR0011619523; the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Applied Mathematics program under contract ERKJ259; the U.S. National Science Foundation, Computational Mathematics program under award 1620027. This paper is partly authored by employees of the U.S. Oak Ridge National Laboratory, managed by UT-Battelle, LLC for the U.S. Department of Energy under contract DE-AC05-00OR22725. NR 74 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-1694 EI 1879-2707 J9 J HYDROL JI J. Hydrol. PD JAN PY 2017 VL 544 BP 456 EP 466 DI 10.1016/j.jhydrol.2016.11.051 PG 11 WC Engineering, Civil; Geosciences, Multidisciplinary; Water Resources SC Engineering; Geology; Water Resources GA EI8OR UT WOS:000392767000039 ER PT J AU Sanchez, AG Grieb, JN Salazar-Albornoz, S Alam, S Beutler, F Ross, AJ Brownstein, JR Chuang, CH Cuesta, AJ Eisenstein, DJ Kitaura, FS Percival, WJ Prada, F Rodriguez-Torres, S Seo, HJ Tinker, J Tojeiro, R Vargas-Magana, M Vazquez, JA Zhao, GB AF Sanchez, Ariel G. Grieb, Jan Niklas Salazar-Albornoz, Salvador Alam, Shadab Beutler, Florian Ross, Ashley J. Brownstein, Joel R. Chuang, Chia-Hsun Cuesta, Antonio J. Eisenstein, Daniel J. Kitaura, Francisco-Shu Percival, Will J. Prada, Francisco Rodriguez-Torres, Sergio Seo, Hee-Jong Tinker, Jeremy Tojeiro, Rita Vargas-Magana, Mariana Vazquez, Jose A. Zhao, Gong-Bo TI The clustering of galaxies in the completed SDSS-III Baryon Oscillation Spectroscopic Survey: combining correlated Gaussian posterior distributions SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE cosmological parameters; large-scale structure of Universe ID REDSHIFT-SPACE DISTORTIONS; DIGITAL SKY SURVEY; FINAL DATA RELEASE; ACOUSTIC-OSCILLATIONS; POWER-SPECTRUM; PERTURBATION-THEORY; CMASS GALAXIES; CENT DISTANCE; SAMPLE; PEAK AB The cosmological information contained in anisotropic galaxy clustering measurements can often be compressed into a small number of parameters whose posterior distribution is well described by a Gaussian. We present a general methodology to combine these estimates into a single set of consensus constraints that encode the total information of the individual measurements, taking into account the full covariance between the different methods. We illustrate this technique by applying it to combine the results obtained from different clustering analyses, including measurements of the signature of baryon acoustic oscillations and redshift-space distortions, based on a set of mock catalogues of the final SDSS-III Baryon Oscillation Spectroscopic Survey (BOSS). Our results show that the region of the parameter space allowed by the consensus constraints is smaller than that of the individual methods, highlighting the importance of performing multiple analyses on galaxy surveys even when the measurements are highly correlated. This paper is part of a set that analyses the final galaxy clustering data set from BOSS. The methodology presented here is used in Alam et al. to produce the final cosmological constraints from BOSS. C1 [Sanchez, Ariel G.; Grieb, Jan Niklas; Salazar-Albornoz, Salvador] Max Planck Inst Extraterr Phys, Postfach 1312,Giessenbachstr 1, D-85741 Garching, Germany. [Grieb, Jan Niklas; Salazar-Albornoz, Salvador] Ludwig Maximilians Univ Munchen, Univ Sternwarte Munchen, Scheinerstr 1, D-81679 Munich, Germany. [Alam, Shadab; Vargas-Magana, Mariana] Carnegie Mellon Univ, Dept Phys, 5000 Forbes Ave, Pittsburgh, PA 15217 USA. [Alam, Shadab; Vargas-Magana, Mariana] Carnegie Mellon Univ, McWilliams Ctr Cosmol, 5000 Forbes Ave, Pittsburgh, PA 15217 USA. [Beutler, Florian; Ross, Ashley J.; Percival, Will J.; Zhao, Gong-Bo] Univ Portsmouth, Inst Cosmol & Gravitat, Dennis Sciama Bldg, Portsmouth PO1 3FX, Hants, England. [Beutler, Florian; Kitaura, Francisco-Shu] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Ross, Ashley J.] Ohio State Univ, Ctr Cosmol & Astroparticle Phys, Columbus, OH 43210 USA. [Brownstein, Joel R.; Prada, Francisco; Rodriguez-Torres, Sergio] Univ Utah, Dept Phys & Astron, 115 S 1400 E, Salt Lake City, UT 84112 USA. [Chuang, Chia-Hsun] Univ Autonoma Madrid, Inst Fis Teor UAM CSIC, E-28049 Madrid, Spain. [Chuang, Chia-Hsun; Kitaura, Francisco-Shu] Leibniz Inst Astrophys Potsdam AIP, Sternwarte 16, D-14482 Potsdam, Germany. [Cuesta, Antonio J.] Univ Barcelona IEEC UB, Inst Ciencies Cosmos ICCUB, Marti & Franques 1, E-08028 Barcelona, Spain. [Eisenstein, Daniel J.] Harvard Smithsonian Ctr Astrophys, 60 Garden St, Cambridge, MA 02138 USA. [Kitaura, Francisco-Shu] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Kitaura, Francisco-Shu] Univ Calif Berkeley, Dept Astron, 601 Campbell Hall, Berkeley, CA 94720 USA. [Prada, Francisco; Rodriguez-Torres, Sergio] Campus Int Excellence UAM CSIC, E-28049 Madrid, Spain. [Prada, Francisco] Inst Astrofis Andalucia CSIC, E-18080 Granada, Spain. [Rodriguez-Torres, Sergio] Univ Autonoma Madrid, Dept Fis Teor, E-28049 Madrid, Spain. [Seo, Hee-Jong] Ohio Univ, Dept Phys & Astron, Clippinger Labs 251B, Athens, OH 45701 USA. [Tinker, Jeremy] NYU, Ctr Cosmol & Particle Phys, 550 1St Ave, New York, NY 10003 USA. [Tojeiro, Rita] Univ St Andrews, Sch Phys & Astron, St Andrews KY16 9SS, Fife, Scotland. [Vargas-Magana, Mariana] Univ Nacl Autonoma Mexico, Inst Fis, Apartado Postal 20-364, Mexico City 01000, DF, Mexico. [Vazquez, Jose A.] Brookhaven Natl Lab, Bldg 510, Upton, NY 11973 USA. [Zhao, Gong-Bo] Chinese Acad Sci, Natl Astron Observ, Beijing 100012, Peoples R China. RP Sanchez, AG (reprint author), Max Planck Inst Extraterr Phys, Postfach 1312,Giessenbachstr 1, D-85741 Garching, Germany. EM arielsan@mpe.mpg.de FU Trans-regional Collaborative Research Centre 'The Dark Universe' of the German Research Foundation (DFG) [TR33]; Spanish MICINNs Consolider-Ingenio Programme [MultiDark CSD2009-00064]; MINECO Centro de Excelencia Severo Ochoa Programme [SEV-2012-0249, AYA2014-60641-C2-1-P]; Programa de Apoyo a Proyectos de Investigacion e Innovacion Tecnologica (PAPITT) [IA102516]; Alfred P. Sloan Foundation; National Science Foundation; U.S. Department of Energy; University of Arizona; Brazilian Participation Group; Brookhaven National Laboratory; University of Cambridge; Carnegie Mellon University; University of Florida; French Participation Group; German Participation Group; Harvard University; Instituto de Astrofisica de Canarias; Michigan State/Notre Dame/JINA Participation Group; Johns Hopkins University; Lawrence Berkeley National Laboratory; Max Planck Institute for Astrophysics; Max Planck Institute for Extraterrestrial Physics; New Mexico State University; New York University; Ohio State University; Pennsylvania State University; University of Portsmouth; Princeton University; Spanish Participation Group; University of Tokyo; University of Utah; Vanderbilt University; University of Virginia; University of Washington; Yale University; ESA Member States; NASA FX AGS would like to thank Ximena Mazzalay for her invaluable help in the preparation of this manuscript. We would like to thank Riccardo Bolze, Daniel Farrow, Jiamin Hou, Martha Lippich and Francesco Montesano for useful discussions. AGS, JNG and SS-A acknowledge support from the Trans-regional Collaborative Research Centre TR33 'The Dark Universe' of the German Research Foundation (DFG). C-HC acknowledges support as a MultiDark Fellow. C-HC also acknowledges support from the Spanish MICINNs Consolider-Ingenio 2010 Programme under grant MultiDark CSD2009-00064, MINECO Centro de Excelencia Severo Ochoa Programme under grant SEV-2012-0249, and grant AYA2014-60641-C2-1-P. MV-M is partially supported by Programa de Apoyo a Proyectos de Investigacion e Innovacion Tecnologica (PAPITT) No IA102516.; Funding for SDSS-III has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Science Foundation and the U.S. Department of Energy.; SDSS-III is managed by the Astrophysical Research Consortium for the Participating Institutions of the SDSS-III Collaboration, including the University of Arizona, the Brazilian Participation Group, the Brookhaven National Laboratory, the University of Cambridge, Carnegie Mellon University, the University of Florida, the French Participation Group, the German Participation Group, Harvard University, the Instituto de Astrofisica de Canarias, the Michigan State/Notre Dame/JINA Participation Group, The Johns Hopkins University, the Lawrence Berkeley National Laboratory, the Max Planck Institute for Astrophysics, the Max Planck Institute for Extraterrestrial Physics, New Mexico State University, New York University, Ohio State University, Pennsylvania State University, the University of Portsmouth, Princeton University, the Spanish Participation Group, the University of Tokyo, the University of Utah, Vanderbilt University, the University of Virginia, the University of Washington and Yale University.; Based on observations obtained with Planck (http://www.esa.int/Planck), an ESA science mission with instruments and contributions directly funded by ESA Member States, NASA, and Canada. NR 48 TC 0 Z9 0 U1 1 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD JAN PY 2017 VL 464 IS 2 BP 1493 EP 1501 DI 10.1093/mnras/stw2495 PG 9 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EK0WF UT WOS:000393647100019 ER PT J AU Sanchez, AG Scoccimarro, R Crocce, M Grieb, JN Salazar-Albornoz, S Dalla Vecchia, C Lippich, M Beutler, F Brownstein, JR Chuang, CH Eisenstein, DJ Kitaura, FS Olmstead, MD Percival, WJ Prada, F Rodriguez-Torres, S Ross, AJ Samushia, L Seo, HJ Tinker, J Tojeiro, R Vargas-Magana, M Wang, YT Zhao, GB AF Sanchez, Ariel G. Scoccimarro, Roman Crocce, Martin Grieb, Jan Niklas Salazar-Albornoz, Salvador Dalla Vecchia, Claudio Lippich, Martha Beutler, Florian Brownstein, Joel R. Chuang, Chia-Hsun Eisenstein, Daniel J. Kitaura, Francisco-Shu Olmstead, Matthew D. Percival, Will J. Prada, Francisco Rodriguez-Torres, Sergio Ross, Ashley J. Samushia, Lado Seo, Hee-Jong Tinker, Jeremy Tojeiro, Rita Vargas-Magana, Mariana Wang, Yuting Zhao, Gong-Bo TI The clustering of galaxies in the completed SDSS-III Baryon Oscillation Spectroscopic Survey: Cosmological implications of the configuration-space clustering wedges SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE cosmological parameters; large-scale structure of Universe ID DIGITAL SKY SURVEY; MICROWAVE BACKGROUND ANISOTROPIES; POWER-SPECTRUM ANALYSIS; LUMINOUS RED GALAXIES; REDSHIFT-SPACE; DATA RELEASE; ACOUSTIC-OSCILLATIONS; DARK ENERGY; FINAL DATA; PARAMETER CONSTRAINTS AB We explore the cosmological implications of anisotropic clustering measurements in configuration space of the final galaxy samples from Data Release 12 of the Sloan Digital Sky Survey III Baryon Oscillation Spectroscopic Survey. We implement a new detailed modelling of the effects of non-linearities, bias and redshift-space distortions that can be used to extract unbiased cosmological information from our measurements for scales s greater than or similar to 20 h(-1) Mpc. We combined the information from Baryon Oscillation Spectroscopic Survey (BOSS) with the latest cosmic microwave background (CMB) observations and Type Ia supernovae samples and found no significant evidence for a deviation from the Lambda cold dark matter (Lambda CDM) cosmological model. In particular, these data sets can constrain the dark energy equation-of-state parameter to w(DE) = -0.996 +/- 0.042 when to be assumed time independent, the curvature of the Universe to Omega(k) = -0.0007 +/- 0.0030 and the sum of the neutrino masses to Sigma m nu < 0.25 eV at 95 per cent confidence levels. We explore the constraints on the growth rate of cosmic structures assuming f(z)=Omega(m)(z)(gamma) and obtain gamma = 0.609 +/- 0.079, in good agreement with the predictions of general relativity of gamma=0.55. We compress the information of our clustering measurements into constraints on the parameter combinations D-V(z)/r(d), F-AP(z) and f sigma(8)(z) at z(eff) = 0.38, 0.51 and 0.61 with their respective covariance matrices and find good agreement with the predictions for these parameters obtained from the best-fitting Lambda CDM model to the CMB data from the Planck satellite. This paper is part of a set that analyses the final galaxy clustering data set from BOSS. The measurements and likelihoods presented here are combined with others by Alam et al. to produce the final cosmological constraints from BOSS. C1 [Sanchez, Ariel G.; Grieb, Jan Niklas; Salazar-Albornoz, Salvador; Lippich, Martha] Max Planck Inst Extraterr Phys, Postfach 1312,Giessenbachstr, D-85741 Garching, Germany. [Scoccimarro, Roman; Tinker, Jeremy] NYU, Dept Phys, Ctr Cosmol & Particle Phys, 4 Washington Pl, New York, NY 10003 USA. [Crocce, Martin] CSIC, IEEC, Inst Ciencies Espai, Campus UAB,Carrer Can Magrans S-N, E-08193 Barcelona, Spain. [Grieb, Jan Niklas; Salazar-Albornoz, Salvador; Lippich, Martha] Ludwig Maximilians Univ Munchen, Univ Sternwarte Munchen, Scheinerstr 1, D-81679 Munich, Germany. [Dalla Vecchia, Claudio] Inst Astrofis Canarias, C Via Lactea S-N, E-38205 Tenerife, Spain. [Dalla Vecchia, Claudio] Univ La Laguna, Dept Astrofis, Ave Astrofis Francisco Saanchez S-N, E-38206 Tenerife, Spain. [Beutler, Florian; Percival, Will J.; Ross, Ashley J.; Samushia, Lado; Wang, Yuting; Zhao, Gong-Bo] Univ Portsmouth, Inst Cosmol & Gravitat, Dennis Sciama Bldg, Portsmouth PO1 3FX, Hants, England. [Beutler, Florian; Kitaura, Francisco-Shu] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Brownstein, Joel R.] Univ Utah, Dept Phys & Astron, 115 S 1400 E, Salt Lake City, UT 84112 USA. [Chuang, Chia-Hsun; Prada, Francisco; Rodriguez-Torres, Sergio] Univ Autonoma Madrid, Inst Fis Teor, CSIC, E-28049 Madrid, Spain. [Chuang, Chia-Hsun; Kitaura, Francisco-Shu] Leibniz Inst Astrophys Potsdam, Sternwarte 16, D-14482 Potsdam, Germany. [Eisenstein, Daniel J.] Harvard Smithsonian Ctr Astrophys, 60 Garden St, Cambridge, MA 02138 USA. [Kitaura, Francisco-Shu] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Kitaura, Francisco-Shu] Univ Calif Berkeley, Dept Astron, 601 Campbell Hall, Berkeley, CA 94720 USA. [Olmstead, Matthew D.] Kings Coll, Dept Chem & Phys, 133 North River St, Wilkes Barre, PA 18711 USA. [Prada, Francisco; Rodriguez-Torres, Sergio] Campus Int Excellence UAM CSIC, E-28049 Madrid, Spain. [Prada, Francisco] CSIC, Inst Astrofis Andalucia, Glorieta Astron, E-18080 Granada, Spain. [Rodriguez-Torres, Sergio] Univ Autonoma Madrid, Dept Fis Teor, E-28049 Madrid, Spain. [Ross, Ashley J.] Ohio State Univ, Ctr Cosmol & Astroparticle Phys, Columbus, OH 43210 USA. [Samushia, Lado] Kansas State Univ, Manhattan, KS 66506 USA. [Samushia, Lado] Ilia State Univ, Natl Abastumani Astrophys Observ, 2A Kazbegi Ave, GE-1060 Tbilisi, Rep of Georgia. [Seo, Hee-Jong] Ohio Univ, Dept Phys & Astron, 251B Clippinger Labs, Athens, OH 45701 USA. [Tojeiro, Rita] Univ St Andrews, Sch Phys & Astron, St Andrews KY16 9SS, Fife, Scotland. [Vargas-Magana, Mariana] Univ Nacl Autonoma Mexico, Inst Fis, Apdo Postal 20-364, Mexico City 01000, DF, Mexico. [Vargas-Magana, Mariana] Carnegie Mellon Univ, Dept Phys, 5000 Forbes Ave, Pittsburgh, PA 15217 USA. [Vargas-Magana, Mariana] Carnegie Mellon Univ, McWilliams Ctr Cosmol, 5000 Forbes Ave, Pittsburgh, PA 15217 USA. [Wang, Yuting; Zhao, Gong-Bo] Chinese Acad Sci, Natl Astron Observ, Beijing 100012, Peoples R China. RP Sanchez, AG (reprint author), Max Planck Inst Extraterr Phys, Postfach 1312,Giessenbachstr, D-85741 Garching, Germany. EM arielsan@mpe.mpg.de OI Dalla Vecchia, Claudio/0000-0002-2620-7056 FU Trans-regional Collaborative Research Centre 'The Dark Universe' of the German Research Foundation [TR33]; NSF [AST-1109432]; Spanish Ministry of Economy and Competitiveness (MINECO) [SEV-2011-0187, SEV-2015-0548, AYA2013-46886, AYA2014-58308]; Programa de Apoyo a Proyectos de Investigacion e Innovacion Tecnologica (PAPITT) [IA102516]; Alfred P. Sloan Foundation; National Science Foundation; US Department of Energy; University of Arizona; Brazilian Participation Group; Brookhaven National Laboratory; University of Cambridge; Carnegie Mellon University; University of Florida; French Participation Group; German Participation Group; Harvard University; Instituto de Astrofisica de Canarias; Michigan State/Notre Dame/JINA Participation Group; Johns Hopkins University; Lawrence Berkeley National Laboratory; Max Planck Institute for Astrophysics; Max Planck Institute for Extraterrestrial Physics; New Mexico State University; New York University; Ohio State University; Pennsylvania State University; University of Portsmouth; Princeton University; Spanish Participation Group; University of Tokyo; University of Utah; Vanderbilt University; University of Virginia; University of Washington; Yale University; ESA Member States; NASA FX We thank the anonymous referee for his/her helpful comments and suggestions. AGS would like to thank Ximena Mazzalay for her invaluable help in the preparation of this manuscript. We would like to thank Riccardo Bolze, Daniel Farrow, Jiamin Hou and Francesco Montesano for useful discussions. AGS, JNG and SSA acknowledge support from the Trans-regional Collaborative Research Centre TR33 'The Dark Universe' of the German Research Foundation. RS was partially supported by NSF grant AST-1109432. CDV acknowledges financial support from the Spanish Ministry of Economy and Competitiveness (MINECO) under the 2011 and 2015 Severo Ochoa Programs SEV-2011-0187 and SEV-2015-0548, and grants AYA2013-46886 and AYA2014-58308. MV is partially supported by Programa de Apoyo a Proyectos de Investigacion e Innovacion Tecnologica (PAPITT) no. IA102516.; Funding for SDSS-III has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Science Foundation and the US Department of Energy.; SDSS-III is managed by the Astrophysical Research Consortium for the Participating Institutions of the SDSS-III Collaboration including the University of Arizona, the Brazilian Participation Group, Brookhaven National Laboratory, University of Cambridge, Carnegie Mellon University, University of Florida, the French Participation Group, the German Participation Group, Harvard University, the Instituto de Astrofisica de Canarias, the Michigan State/Notre Dame/JINA Participation Group, Johns Hopkins University, Lawrence Berkeley National Laboratory, Max Planck Institute for Astrophysics, Max Planck Institute for Extraterrestrial Physics, New Mexico State University, New York University, Ohio State University, Pennsylvania State University, University of Portsmouth, Princeton University, the Spanish Participation Group, University of Tokyo, University of Utah, Vanderbilt University, University of Virginia, University of Washington and Yale University.; Based on observations obtained with Planck (http://www.esa.int/Planck), an ESA science mission with instruments and contributions directly funded by ESA Member States, NASA and Canada. NR 133 TC 1 Z9 1 U1 0 U2 0 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD JAN PY 2017 VL 464 IS 2 BP 1640 EP 1658 DI 10.1093/mnras/stw2443 PG 19 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EK0WF UT WOS:000393647100028 ER PT J AU Antonius, G AF Antonius, Gabriel TI Israel's water story: Success or crisis? SO PHYSICS TODAY LA English DT Letter C1 [Antonius, Gabriel] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Antonius, G (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM antonius@lbl.gov NR 1 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0031-9228 EI 1945-0699 J9 PHYS TODAY JI Phys. Today PD JAN PY 2017 VL 70 IS 1 BP 12 EP 12 DI 10.1063/PT.3.3413 PG 1 WC Physics, Multidisciplinary SC Physics GA EI9QW UT WOS:000392844800004 ER PT J AU Lam, P Shiltsev, V Zimmermann, F AF Lam, Pui Shiltsev, Vladimir Zimmermann, Frank TI John Michael Julius Madey OBITUARY SO PHYSICS TODAY LA English DT Biographical-Item C1 [Lam, Pui] Univ Hawaii Manoa, Honolulu, HI 96822 USA. [Shiltsev, Vladimir] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Zimmermann, Frank] CERN, Geneva, Switzerland. RP Lam, P (reprint author), Univ Hawaii Manoa, Honolulu, HI 96822 USA. NR 0 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0031-9228 EI 1945-0699 J9 PHYS TODAY JI Phys. Today PD JAN PY 2017 VL 70 IS 1 BP 70 EP 70 DI 10.1063/PT.3.3436 PG 1 WC Physics, Multidisciplinary SC Physics GA EI9QW UT WOS:000392844800021 ER PT J AU Zeng, W Sjoberg, M Reuss, DL Hu, ZJ AF Zeng, Wei Sjoberg, Magnus Reuss, David L. Hu, Zongjie TI High-speed PIV, spray, combustion luminosity, and infrared fuel-vapor imaging for probing tumble-flow-induced asymmetry of gasoline distribution in a spray-guided stratified-charge DISI engine SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Stratified DISI engine; Asymmetric vapor distribution and flame propagation; Intake-generated swirl and tumble flow; Soot emissions; PIV and infrared fuel-vapor imaging ID SPARK-IGNITION ENGINE AB In this study, the influence of intake-generated swirl and tumble flow on fuel-air mixing and combustion is investigated in a spray-guided stratified-charge direct-injection spark-ignited engine. Previously, it was demonstrated that the introduction of a combined swirl-tumble flow recovered combustion stability, which was otherwise lost when increasing the engine speed from 1000 to 2000 rpm. However, the improved combustion came at the expense of elevated engine-out soot emissions. Here, high-speed combustion luminosity and PIV measurements at 2000 rpm confirm that soot incandescence is more prevalent with high swirl and tumble. The application of high-speed infrared (IR) gasoline-vapor imaging introduced here provides unique insights, revealing that operation with a combination of swirl and tumble generates an asymmetric fuel distribution that spatially correlates with highly luminous sooting combustion. The IR fuel-vapor imaging technique collects line-of-sight mid-infrared thermal emission from the C-H stretch band of the heated fuel near a wavelength of 3.4 mu m. The IR images resolve the penetrating vapor plumes distinctly, demonstrating that the 3.4 mu m band is suitable for quantitative measurements of vapor penetration during injection. After injection, the IR images provide a qualitative description of fuel-vapor spread without combustion. It is found that the no-swirl case has a symmetric fuel-vapor development during the latter part of the compression stroke. In contrast, for operation with strong swirl and tumble, vapor rotation and the development of an asymmetric and non-uniform fuel-vapor distribution is observed. PIV measurements reveal that the swirl flow dominates the vapor rotation, while the tumble flow appears to be a major reason for the asymmetric fuel-vapor distribution. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Zeng, Wei; Sjoberg, Magnus; Reuss, David L.] Sandia Natl Labs, MS 9053,POB 969, Livermore, CA 94551 USA. [Reuss, David L.] Univ Michigan, 1231 Beal Ave, Ann Arbor, MI 48109 USA. [Hu, Zongjie] Tongji Univ, 1239 Siping Rd, Shanghai 200092, Peoples R China. RP Zeng, W (reprint author), Sandia Natl Labs, MS 9053,POB 969, Livermore, CA 94551 USA. EM wei.zeng@gm.com FU U.S. Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE), Bioenergy Technologies and Vehicle Technologies Offices; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This research was conducted as part of the Co-Optimization of Fuels and Engines (Co-Optima) project sponsored by the U.S. Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE), Bioenergy Technologies and Vehicle Technologies Offices. Sandia is a multi-program laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 13 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 3 BP 3459 EP 3466 DI 10.1016/j.proci.2016.08.047 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EJ7OT UT WOS:000393412600015 ER PT J AU Krisman, A Hawkes, ER Talei, M Bhagatwala, A Chen, JH AF Krisman, Alex Hawkes, Evatt R. Talei, Mohsen Bhagatwala, Ankit Chen, Jacqueline H. TI A direct numerical simulation of cool-flame affected autoignition in diesel engine-relevant conditions SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Autoignition; Direct numerical simulation; Cool-flame; Low temperature chemistry; Negative temperature coefficient ID N-HEPTANE/AIR MIXTURES; DME/AIR COFLOW FLAMES; JET FLAMES; AIR; STABILIZATION; COMBUSTION; TURBULENCE; IGNITION; DNS AB In diesel engines, combustion is initiated by a two-staged autoignition that includes both low-and high-temperature chemistry. The location and timing of both stages of autoignition are important parameters that influence the development and stabilisation of the flame. In this study, a two-dimensional direct numerical simulation (DNS) is conducted to provide a fully resolved description of ignition at diesel engine-relevant conditions. The DNS is performed at a pressure of 40 atmospheres and at an ambient temperature of 900 K using dimethyl ether (DME) as the fuel, with a 30 species reduced chemical mechanism. At these conditions, similar to diesel fuel, DME exhibits two-stage ignition. The focus of this study is on the behaviour of the low-temperature chemistry (LTC) and the way in which it influences the high-temperature ignition. The results show that the LTC develops as a "spotty" first-stage autoignition in lean regions which transitions to a diffusively supported cool-flame and then propagates up the local mixture fraction gradient towards richer regions. The cool-flame speed is much faster than can be attributed to spatial gradients in first-stage ignition delay time in homogeneous reactors. The cool-flame causes a shortening of the second-stage ignition delay times compared to a homogeneous reactor and the shortening becomes more pronounced at richer mixtures. Multiple high-temperature ignition kernels are observed over a range of rich mixtures that are much richer than the homogeneous most reactive mixture and most kernels form much earlier than suggested by the homogeneous ignition delay time of the corresponding local mixture. Overall, the results suggest that LTC can strongly influence both the timing and location in composition space of the high-temperature ignition. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Krisman, Alex; Bhagatwala, Ankit; Chen, Jacqueline H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. [Krisman, Alex; Hawkes, Evatt R.] Univ New S Wales, Sch Mech & Mfg Engn, Sydney, NSW 2052, Australia. [Hawkes, Evatt R.] Univ New S Wales, Sch Photovolta & Renewable Energy Engn, Sydney, NSW 2052, Australia. [Talei, Mohsen] Univ Melbourne, Dept Mech Engn, Melbourne, Vic 3010, Australia. RP Krisman, A (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. EM ankrism@sandia.gov RI Hawkes, Evatt/C-5307-2012 OI Hawkes, Evatt/0000-0003-0539-7951 FU Australian Research Council [DP150104393, LE140100002, LE160100002, LE160100051]; Australian Research Council Future Fellowship [FT100100536]; Combustion Energy Frontier Research Center, an Energy Frontier Research Center - US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences [DE-SC0001198]; United States Department of Energy [DE-AC04-94AL85000] FX This research was supported under Australian Research Council under the Discovery Projects funding scheme (project number DP150104393) and the Linkage Infrastructure, Equipment and Facilities scheme (project numbers LE140100002, LE160100002 and LE160100051). Evatt Hawkes is the recipient of an Australian Research Council Future Fellowship (project number FT100100536). The work at Sandia National Laboratories was supported by the Combustion Energy Frontier Research Center, an Energy Frontier Research Center funded by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences under Award No. DE-SC0001198. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under contract DE-AC04-94AL85000. The research was supported by computational resources on the Australian NCI National Facility through the National Computational Merit Allocation Scheme and Intersect Australia partner share and by resources at the Pawsey Supercomputing Centre. NR 35 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 3 BP 3567 EP 3575 DI 10.1016/j.proci.2016.08.043 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EJ7OT UT WOS:000393412600027 ER PT J AU Salehi, F Talei, M Hawkes, ER Bhagatwala, A Chen, JH Yoo, CS Kook, S AF Salehi, Fatemeh Talei, Mohsen Hawkes, Evatt R. Bhagatwala, Ankit Chen, Jacqueline H. Yoo, Chun Sang Kook, Sanghoon TI Doubly conditional moment closure modelling for HCCI with temperature inhomogeneities SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Conditional moment closure; Thermal stratification; Autoignition; HCCI ID DIRECT NUMERICAL-SIMULATION; TURBULENT REACTING FLOWS; CONSTANT VOLUME; IGNITION; MIXTURES; FLAMES; AUTOIGNITION; REIGNITION; EXTINCTION; COMBUSTION AB This paper presents a doubly conditional moment closure (DCMC) as an a posteriori predictive modelling tool for ignition of mixtures with large thermal stratification in homogeneous charge compression ignition (HCCI) conditions. Double conditioning is applied on enthalpy and its dissipation rate. The performance of the DCMC model is evaluated using a number of previously reported direct numerical simulations (DNSs) with various fuels. The DNSs modelled ignition of various lean homogeneous mixtures with a high level of temperature inhomogeneities. The selected cases exhibit a prevalence of deflagration mode of combustion as opposed to a spontaneous ignition-front mode, which has proven challenging for previous singly CMC. In all simulations, DCMC solver is run in a stand-alone mode with certain terms, such as the probability density functions of enthalpy and dissipation rate, being provided using the DNS input. The DCMC results are in a very good agreement with the DNS data, and are significantly improved compared with a singly conditional moment closure. A set of a posteriori DNS-DCMC tests is also performed to demonstrate importance of various terms in the doubly CMC equations. These tests first reveal that the effects of the cross dissipation and sources of enthalpy and dissipation rate (which lead to convective terms in conditional space) are insignificant and these terms can be safely neglected from the DCMC equations. The significance of this result is that the main unclosed models that would be needed for satisfactory results in a practical simulation of an engine would be the joint probably density function of enthalpy and its dissipation rate and the dissipation rate of dissipation rate. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Salehi, Fatemeh] Univ Sydney, Sch Aerosp Mechatron & Mech Engn, Sydney, NSW 2006, Australia. [Salehi, Fatemeh; Hawkes, Evatt R.] Univ New South Wales, Sch Photovolta & Renewable Energy Engn, Sydney, NSW 2052, Australia. [Talei, Mohsen] Univ Melbourne, Dept Mech Engn, Parkville, Vic 3010, Australia. [Hawkes, Evatt R.; Kook, Sanghoon] Univ New South Wales, Sch Mech & Mfg Engn, Sydney, NSW 2052, Australia. [Bhagatwala, Ankit; Chen, Jacqueline H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA. [Yoo, Chun Sang] Ulsan Natl Inst Sci & Technol, Sch Mech & Nucl Engn, Ulsan 689798, South Korea. RP Salehi, F (reprint author), Univ Sydney, Sch Aerosp Mechatron & Mech Engn, Sydney, NSW 2006, Australia. EM fatemeh.salehi@sydney.edu.au RI Yoo, Chun Sang/E-5900-2010; Hawkes, Evatt/C-5307-2012 OI Yoo, Chun Sang/0000-0003-1094-4016; Hawkes, Evatt/0000-0003-0539-7951 FU Australian Research Council (ARC); Australian Government; Combustion Energy Frontier Research Center, an Energy Frontier Research Center - US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences [DE-SC0001198]; United States Department of Energy [DE-AC04-94AL85000]; Basic Science Research Program through the National Research Foundation of Korea (NRF)-Ministry of Science, ICT and Future Planning [2015R1A2A2A01007378] FX This work was supported by the Australian Research Council (ARC). The research benefited from computational resources provided through the National Computational Merit Allocation Scheme, supported by the Australian Government. The computational facilities supporting this project included the Australian NCI National Facility, the partner share of the NCI facility provided by Intersect Australia Pty Ltd., the Pawsey Supercomputing Centre and the UNSW Faculty of Engineering. The work at Sandia National Laboratories was supported by the Combustion Energy Frontier Research Center, an Energy Frontier Research Center funded by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences under Award no. DE-SC0001198. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under contract DE-AC04-94AL85000. CSY was supported by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT and Future Planning (no. 2015R1A2A2A01007378). NR 29 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 3 BP 3677 EP 3685 DI 10.1016/j.proci.2016.05.021 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EJ7OT UT WOS:000393412600039 ER PT J AU Andersen, ME Modak, N Winterrowd, CK Lee, CW Roberts, WL Wendt, JOL Linak, WP AF Andersen, Myrrha E. Modak, Nabanita Winterrowd, Christopher K. Lee, Chun Wai Roberts, William L. Wendt, Jost O. L. Linak, William P. TI Soot, organics, and ultrafine ash from air-and oxy-fired coal combustion SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Oxy-coal combustion; Ultrafine fly ash; Loss on ignition; Elemental carbon; Organic carbon ID PULVERIZED-COAL; FLY-ASH; UNBURNED CARBON; DIESEL EXHAUST; FUEL COMBUSTION; PARTICLES; EMISSIONS; IGNITION; DEVOLATILIZATION; PYROLYSIS AB Pulverized bituminous coal was burned in a 10 W externally heated entrained flow furnace under air-combustion and three oxy-combustion inlet oxygen conditions (28, 32, and 36%). Experiments were designed to produce flames with practically relevant stoichiometric ratios (SR = 1.2-1.4) and constant residence times (2.3 s). Size-classified fly ash samples were collected, and measurements focused on the soot, elemental carbon (EC), and organic carbon (OC) composition of the total and ultrafine (< 0.6 mu m) fly ash. Results indicate that although the total fly ash carbon, as measured by loss on ignition, was always acceptably low (< 2%) with all three oxy-combustion conditions lower than air-combustion, the ultrafine fly ash for both air-fired and oxy-fired combustion conditions consists primarily of carbonaceous material (50-95%). Carbonaceous com-ponents on particles < 0.6 mu m measured by a thermal optical method showed that large fractions (52-93%) consisted of OC rather than EC, as expected. This observation was supported by thermogravimetric analysis indicating that for the air, 28% oxy, and 32% oxy conditions, 14-71% of this material may be OC volatilizing between 100 degrees C and 550 degrees C with the remaining 29-86% being EC/soot. However, for the 36% oxy condition, OC may comprise over 90% of the ultrafine carbon with a much smaller EC/soot contribution. These data were interpreted by considering the effects of oxy-combustion on flame attachment, ignition delay, and soot oxidation of a bituminous coal, and the effects of these processes on OC and EC emissions. Flame aerodynamics and inlet oxidant composition may influence emissions of organic hazardous air pollutants (HAPs) from a bituminous coal. During oxy-coal combustion, judicious control of inlet oxygen concentration and placement may be used to minimize organic HAP and soot emissions. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Andersen, Myrrha E.; Roberts, William L.] North Carolina State Univ, Dept Mech & Aerosp Engn, Raleigh, NC 27695 USA. [Andersen, Myrrha E.; Modak, Nabanita] Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37830 USA. [Modak, Nabanita; Lee, Chun Wai; Linak, William P.] US EPA, Natl Risk Management Res Lab, Res Triangle Pk, NC 27711 USA. [Winterrowd, Christopher K.] ARCADIS US Inc, Durham, NC 27713 USA. [Winterrowd, Christopher K.] Jacobs Inc, Res Triangle Pk, NC 27711 USA. [Roberts, William L.] King Abdullah Univ Sci & Technol, Dept Mech Engn, Thuwal 239556900, Saudi Arabia. [Wendt, Jost O. L.] Univ Utah, Dept Chem Engn, Salt Lake City, UT 84112 USA. RP Linak, WP (reprint author), US EPA, Natl Risk Management Res Lab, Res Triangle Pk, NC 27711 USA. EM linak.bill@epa.gov FU EPA/DOE [DW-89-92298301]; EPA [EP-C-09-027]; Oak Ridge Institute for Science and Education (ORISE); ARCADIS U.S., Inc. FX Portions of this work were sponsored under the EPA/DOE interagency agreement DW-89-92298301 with Oak Ridge Institute for Science and Education (ORISE) and EPA contract EP-C-09-027 with ARCADIS U.S., Inc. The authors are grateful to Daniel Janek, Aaron DeBlois, James Gustafson, Garrett Wiley, Mike Tufts, Bill Preston, Dean Smith, and Bakul Patel for their assistance in the construction and operation of the experimental combustor, and sample collection, and analyses. The research described in this article has been reviewed by the U.S. EPA National Risk Management Research Laboratory and approved for publication. The contents of this article should not be construed to represent Agency policy nor does mention of trade names or commercial products constitute endorsement or recommendation for use. NR 32 TC 0 Z9 0 U1 6 U2 6 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 3 BP 4029 EP 4037 DI 10.1016/j.proci.2016.08.073 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EJ7OT UT WOS:000393412600078 ER PT J AU Shaddix, CR Williams, TC AF Shaddix, Christopher R. Williams, Timothy C. TI The effect of oxygen enrichment on soot formation and thermal radiation in turbulent, non-premixed methane flames SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Oxy-fuel; Flame; Methane; Soot; Radiation ID DIFFUSION FLAMES; AIR SEPARATION; JET FLAMES AB Non-premixed oxy-fuel combustion of natural gas is used in industrial applications where high-intensity heat is required, such as glass manufacturing and metal forging and shaping. In these applications, the high flame temperatures achieved by oxy-fuel combustion increase radiative heat transfer to the surfaces of interest and soot formation within the flame is desired for further augmentation of radiation. However, the high cost of cryogenic air separation has limited the penetration of oxy-fuel combustion technologies. New approaches to air separation are being developed that may reduce oxygen production costs, but only for intermediate levels of oxygen enrichment of air. To determine the influence of oxygen enrichment on soot formation and radiation, we developed a non-premixed coannular burner in which oxygen concentrations and oxidizer flow rates can be independently varied, to distinguish the effects of turbulent mixing intensity from oxygen en-richment on soot formation and flame radiation. Local radiation intensities, soot concentrations, and soot temperatures have been measured using a thin-film thermopile, planar laser-induced incandescence (LII), and two-color imaging pyrometry, respectively. The measurements show that soot formation increases as the oxygen concentration decreases from 100% to 50%, helping to moderate a decrease in overall flame radiation. An increase in turbulence intensity has a marked effect on flame height, soot formation and thermal radiation, leading to decreases in all of these. The soot temperature decreases with a decrease in the oxygen concentration and increases with an increase in turbulent mixing intensity. Overall, the results suggest that properly designed oxygen-enriched burners that enhance soot formation for intermediate levels of oxygen purity may be able to achieve thermal radiation intensities as high as 85% of traditional oxy-fuel burners utilizing high-purity oxygen. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Shaddix, Christopher R.; Williams, Timothy C.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA. RP Shaddix, CR (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA. EM crshadd@sandia.gov FU Sandia National Laboratories' Laboratory Directed Research and Development program; U.S. DOE's National Nuclear Security Administration [DE-AC04-94AL85000] FX Support for this research was provided by Sandia National Laboratories' Laboratory Directed Research and Development program. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for U.S. DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 27 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 3 BP 4051 EP 4059 DI 10.1016/j.proci.2016.06.106 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EJ7OT UT WOS:000393412600080 ER PT J AU Magnotti, G Barlow, RS AF Magnotti, G. Barlow, R. S. TI Dual-resolution Raman spectroscopy for measurements of temperature and twelve species in hydrocarbon-air flames SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Raman spectroscopy; Dimethyl ether; Hydrocarbon flames; Laminar flames; Formaldehyde ID PREMIXED CH4/AIR FLAMES; DIMETHYL ETHER; PREFERENTIAL TRANSPORT; JET FLAMES; COMBUSTION AB This paper introduces dual-resolution Raman spectroscopy as a novel diagnostics approach for measurements of temperature and species in flames where multiple hydrocarbons are present. Simultaneous measurement of multiple hydrocarbons is challenging because their vibrational Raman spectra in the C-H stretch region are closely overlapped and are not well known over the range of temperature encountered in flames. Overlap between the hydrocarbon spectra is mitigated by adding a second spectrometer, with a higher dispersion grating, to collect the Raman spectra in the C-H stretch region. A dual-resolution Raman spectroscopy instrument has been developed and optimized for measurements of major species (N-2, O-2, H2O, CO2, CO, H-2, DME) and major combustion intermediates (CH4, CH2O, C-2 H-2, C2H4 and C2H6) in DME-air flames. The temperature dependences of the hydrocarbon Raman spectra over fixed spectral regions have been de-termined through a series of measurements in laminar Bunsen-burner flames, and have been used to extend a library of previously acquired Raman spectra up to flame temperature. The paper presents the first Raman measurements of up to twelve species in hydrocarbon flames, and the first quantitative Raman measurements of formaldehyde in flames. The accuracy and precision of the instrument are determined from measurements in laminar flames and the applicability of the instrument to turbulent DME-air flames is discussed. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Magnotti, G.; Barlow, R. S.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA. RP Magnotti, G (reprint author), Sandia Natl Labs, 7011 East Ave,MS 9051, Livermore, CA 94550 USA. EM gmagnot@sandia.gov OI Magnotti, Gaetano/0000-0002-1723-5258 FU Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, US Department of Energy; Department of Energy NNSA [DEFC52-08NA28615]; United States Department of Energy [DE-AC04-94-AL85000] FX Work was supported by the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, US Department of Energy. Additional support was provided by the Department of Energy NNSA under Grant No. DEFC52-08NA28615. Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under contract DE-AC04-94-AL85000. Contributions by Bob Harmon in support of these experiments are gratefully acknowledged. NR 13 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 3 BP 4477 EP 4485 DI 10.1016/j.proci.2016.06.128 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EJ7OT UT WOS:000393412600129 ER PT J AU Bohlin, A Jainski, C Patterson, BD Dreizler, A Kliewer, CJ AF Bohlin, Alexis Jainski, Christopher Patterson, Brian D. Dreizler, Andreas Kliewer, Christopher J. TI Multiparameter spatio-thermochemical probing of flame-wall interactions advanced with coherent Raman imaging SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Time-resolved spectroscopy; CARS; Coherent imaging; Thermochemical states; Flame-wall interactions ID ROTATIONAL CARS THERMOMETRY; SINGLE-SHOT THERMOMETRY; SCATTERING TEMPERATURE; PREMIXED FLAME; SPECTROSCOPY; LINE; N-2; CH4; CO AB Ultrabroadband coherent anti-Stokes Raman spectroscopy (CARS) has been developed for one-dimensional imaging of temperature and major species distributions simultaneously in the near-wall region of a methane/air flame supported on a side-wall-quenching (SWQ) burner. Automatic temporal and spatial overlap of the similar to 7 fs pump and Stokes pulses is achieved utilizing a two-beam CARS phase-matching scheme, and the crossed similar to 75 ps probe beam provides excellent spatial sectioning of the probed location. Concurrent detection of N-2, O-2, H-2, CO, CO2, and CH4 is demonstrated while high-fidelity flame thermometry is assessed from the N-2 pure rotational S-branch in a one-dimensional-CARS imaging configuration. A methane/air premixed flame at lean, stoichiometric, and rich conditions (Phi = 0.83, 1.0, and 1.2) and Reynolds number = 5000 is probed as it quenches against a cooled steel side-wall parallel to the flow providing a persistent flame-wall interaction. An imaging resolution of better than 40 mu m is achieved across the field-of-view, thus allowing thermochemical states (temperature and major species) of the thermal boundary layer to be resolved to within similar to 30 mu m of the interface. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Bohlin, Alexis; Patterson, Brian D.; Kliewer, Christopher J.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. [Jainski, Christopher; Dreizler, Andreas] Tech Univ Darmstadt, Inst React Flows & Diagnost RSM, D-64287 Darmstadt, Germany. RP Kliewer, CJ (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. EM cjkliew@sandia.gov RI Bohlin, Alexis/L-8973-2015 OI Bohlin, Alexis/0000-0003-4383-8332 FU United States Department of Energy's Office of Science Early Career Research Program; Office of Chemical Sciences, Biosciences, and Geosciences, Office of Basic Energy Sciences, of the U. S. Department of Energy; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Deutsche Forschungsgemeinschaft [SFB/TRR 150]; Gottfried Wilhelm Leibniz-program FX This material is based upon work supported by an award from the United States Department of Energy's Office of Science Early Career Research Program. Development of the femtosecond/picosecond CARS system was supported by Office of Chemical Sciences, Biosciences, and Geosciences, Office of Basic Energy Sciences, of the U. S. Department of Energy. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. C. Jainski and A. Dreizler gratefully acknowledge financial support by Deutsche Forschungsgemeinschaft through SFB/TRR 150. In addition A. Dreizler is thankful for support through the Gottfried Wilhelm Leibniz-program. NR 32 TC 0 Z9 0 U1 4 U2 4 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 3 BP 4557 EP 4564 DI 10.1016/j.proci.2016.07.062 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EJ7OT UT WOS:000393412600138 ER PT J AU Tranter, RS Kastengren, AL Porterfield, JP Randazzo, JB Lockhart, JPA Baraban, JH Ellison, GB AF Tranter, Robert S. Kastengren, Alan L. Porterfield, Jessica P. Randazzo, John B. Lockhart, James P. A. Baraban, Joshua H. Ellison, G. Barney TI Measuring flow profiles in heated miniature reactors with X-ray fluorescence spectroscopy SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Gas densities; Krypton fluorescence; Silicon carbide; Supersonic jet ID RADICALS; RADIOGRAPHY; ACETYLENE AB Density profiles of flowing gases within an opaque, heated, silicon carbide (SiC) miniature flow tube were measured, for the first time, by X-ray fluorescence spectroscopy using krypton as the fluorescent species. The experiments were performed with the flow tube at various fixed exterior wall temperatures between 300 K and 1100 K and a highly focused X-ray beam (5 mu m x 7 mu m; 15 keV). Spatially resolved raster scan maps of gas densities in the miniature reactor and the nearly supersonic jet eluting from the reactor were obtained. The intensity of the fluorescence signal was attenuated by the SiC, and a signal trapping model based on the tube morphology is required to convert the raw fluorescence signal into gas densities. This model was obtained, in part, from simultaneous measurements of the absorption of the incident X-rays by the SiC. Additional radiographic experiments with an unfocused beam were performed to image the SiC tube and complement the raster scans. Excellent correlation was found between the flow pattern revealed by the fluorescence measurements and the wall structure observed from the absorption measurements. Comments are made regarding refinements of the technique that will result in data of sufficient fidelity for validating computational fluid dynamic models of gas flows in heated miniature tubes. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Tranter, Robert S.; Randazzo, John B.; Lockhart, James P. A.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Kastengren, Alan L.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Porterfield, Jessica P.; Baraban, Joshua H.; Ellison, G. Barney] Univ Colorado, Sch Chem & Biochem, Boulder, CO 80309 USA. RP Tranter, RS (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM tranter@anl.gov FU Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, U.S. Department of Energy [DE-AC02-06CH11357]; National Science Foundation [CHE-1112466] FX This work was performed under the auspices of the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, U.S. Department of Energy, under contract number DE-AC02-06CH11357. This research used resources of the Advanced Photon Source, which is a DOE Office of Science User Facility. JPP, JHB, and GBE acknowledge support from the National Science Foundation (CHE-1112466). NR 16 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 3 BP 4603 EP 4610 DI 10.1016/j.proci.2016.06.104 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EJ7OT UT WOS:000393412600143 ER PT J AU Yu, CW Harrold, DR Claypool, JT Simmons, BA Singer, SW Simmons, CW VanderGheynst, JS AF Yu, Chaowei Harrold, Duff R. Claypool, Joshua T. Simmons, Blake A. Singer, Steven W. Simmons, Christopher W. VanderGheynst, Jean S. TI Nitrogen amendment of green waste impacts microbial community, enzyme secretion and potential for lignocellulose decomposition SO PROCESS BIOCHEMISTRY LA English DT Article DE Municipal green waste; Compost; PICRUSt; Biomass deconstruction; Carbon to nitrogen ratio ID RICE STRAW; SOIL; DEPOSITION; BACTERIAL; BIODIVERSITY; ENRICHMENT; DIVERSITY; DYNAMICS; BIOFUELS; COMPOSTS AB Microorganisms involved in biomass deconstruction are an important resource for organic waste recycling and enzymes for lignocellulose bioconversion. The goals of this study were to examine the impact of nitrogen amendment on microbial community restructuring, secretion of xylanases and endoglucanases, and potential for biomass deconstruction. Communities were cultivated aerobically at 55 degrees C on green waste (GW) amended with varying levels of NH4Cl. Bacterial and fungal communities were determined using 16S rRNA and ITS region gene sequencing and PICRUSt (Phylogenetic Investigation of Communities by Reconstruction of Unobserved States) was applied to predict relative abundance of genes involved in lignocellulose hydrolysis. Nitrogen amendment significantly increased secretion of xylanases and endoglucanases, and microbial activity; enzyme activities and cumulative respiration were greatest when nitrogen level in GW was between 4.13-4.56 wt% (g/g), but decreased with higher nitrogen levels. The microbial community shifted to one with increasing potential to decompose complex polymers as nitrogen increased with peak potential occurring between 3.79-4.45 wt% (g/g) nitrogen amendment. The results will aid in informing the management of nitrogen level to foster microbial communities capable of secreting enzymes that hydrolyze recalcitrant polymers in lignocellulose and yield rapid decomposition of green waste. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Yu, Chaowei; Harrold, Duff R.; Claypool, Joshua T.; VanderGheynst, Jean S.] Univ Calif Davis, Dept Biol & Agr Engn, One Shields Ave, Davis, CA 95616 USA. [Claypool, Joshua T.; Simmons, Christopher W.] Univ Calif Davis, Dept Food Sci & Technol, Davis, CA 95616 USA. [Simmons, Blake A.; Singer, Steven W.; VanderGheynst, Jean S.] Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Simmons, Blake A.; Singer, Steven W.] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. RP VanderGheynst, JS (reprint author), Univ Calif Davis, Dept Biol & Agr Engn, One Shields Ave, Davis, CA 95616 USA. EM ycwyu@ucdavis.edu; drharrold@ucdavis.edu; jtclaypool@ucdavis.edu; basimmons@lbl.gov; swsinger@lbl.gov; cwsimmons@ucdavis.edu; jsvander@ucdavis.edu FU National Institute of Food and Agriculture [CA-D-BAE-2228-RR]; UC Lab Fees Research Program [237496]; US Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]; National Science Foundation [DGE-0948021, CBET-1438694]; Office of Science of the US Department of Energy [DE-AC02-05CH11231] FX This work was supported by National Institute of Food and Agriculture [project CA-D-BAE-2228-RR], the UC Lab Fees Research Program [project #237496] and completed as part of the Joint BioEnergy Institute, supported by the US Department of Energy, Office of Science, Office of Biological and Environmental Research [contract DE-AC02-05CH11231] between Lawrence Berkeley National Laboratory and the US Department of Energy. Josh Claypool and Duff Harrold were partially supported by National Science Foundation [projects DGE-0948021 and CBET-1438694]. Sequencing was conducted by the Joint Genome Institute, which is supported by the Office of Science of the US Department of Energy [contract DE-AC02-05CH11231]. The sponsors had no role in study design; in the collection, analysis and interpretation of data; in the writing of the report; and in the decision to submit the article for publication. NR 46 TC 0 Z9 0 U1 6 U2 6 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1359-5113 EI 1873-3298 J9 PROCESS BIOCHEM JI Process Biochem. PD JAN PY 2017 VL 52 BP 214 EP 222 DI 10.1016/j.procbio.2016.11.002 PG 9 WC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Engineering, Chemical SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Engineering GA EI8RG UT WOS:000392774600025 ER PT J AU Massuyeau, F Perry, DL Kalashnyk, N Faulques, E AF Massuyeau, F. Perry, D. L. Kalashnyk, N. Faulques, E. TI Spectroscopic markers for uranium(VI) phosphates. Part II: the use of time-resolved photoluminescence SO RSC ADVANCES LA English DT Article ID LASER-INDUCED FLUORESCENCE; HYDROGEN URANYL PHOSPHATE; REMOTE-SENSING TECHNIQUE; GAMMA-RAY SPECTROMETRY; CRYSTAL-STRUCTURE; SELECTIVE DETECTION; GEOLOGIC TARGETS; AQUEOUS-SOLUTION; EXCITED-STATE; LUMINESCENCE AB Detection of uranium hydrates that are relevant for environmental sustainability and adsorption at surfaces is effected using time-resolved photoluminescence spectroscopy (TRPL) with simultaneous lifetime and spectral acquisitions. The study is the second paper devoted to this topic (part I: Faulques et al. RSC Adv., 2015, 5, 71219) and focuses on photoluminescence (PL) phenomena. When a temporal dimension is added, the TRPL technique surpasses, via PL decay analysis, steady-state approaches for discriminating minerals with very similar optical and PL spectra. Further, estimates of quantum yields and nonradiative lifetimes can be given. The results are pertinent in the context of remote sensing of parent hazardous uranyl compounds in the environment. C1 [Massuyeau, F.; Faulques, E.] Univ Nantes, CNRS, Inst Mat Jean Rouxel IMN, 2 Rue Houssiniere,BP 32229, F-443223 Nantes 3, France. [Perry, D. L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mail Stop 70A-1150, Berkeley, CA 94720 USA. [Kalashnyk, N.] Univ Lorraine, IJL, CNRS, UMR 7198, Parc Saurupt,CS 50840, F-54011 Nancy, France. RP Faulques, E (reprint author), Univ Nantes, CNRS, Inst Mat Jean Rouxel IMN, 2 Rue Houssiniere,BP 32229, F-443223 Nantes 3, France. EM eric.faulques@cnrs-imn.fr FU U. S. Department of Energy [DE-ACO3-76SF00098] FX This work was supported by the U. S. Department of Energy under Contract No. DE-ACO3-76SF00098. We thank V. G. Ivanov for useful discussions and J. Y. Mevellec for crystals microphotographs. NR 51 TC 0 Z9 0 U1 5 U2 5 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2017 VL 7 IS 2 BP 919 EP 926 DI 10.1039/c6ra26157d PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA EK2FK UT WOS:000393743000043 ER PT J AU Sun, PP Wang, XZ Zhu, K Chen, X Cui, X Xu, QY Su, D Fan, Q Sun, YM AF Sun, Pingping Wang, Xiuzhen Zhu, Kai Chen, Xiao Cui, Xia Xu, Qingyu Su, Dong Fan, Qi Sun, Yueming TI Core-shell-structured Li3V2(PO4)(3)-LiVOPO4 nanocomposites cathode for high-rate and long-life lithium-ion batteries SO RSC ADVANCES LA English DT Article ID ELECTROCHEMICAL PERFORMANCE; STORAGE DEVICES; COMPOSITE; CARBON; NANOWIRES AB A facile strategy has been developed to construct unique core-shell-structured Li2.7V2.1 (PO4)(3) nanocomposites with a Li3V2(PO4)(3) core and LiVOPO4 shell by using nonstoichiometric design and highenergy ball milling (HEBM) treatment. The HEBM treatment supplies enough energy to drive the excess V atoms to the surface to form a V-enriched shell. Such kind of cathode can deliver a high reversible capacity of 131.5 mA h g(-1) at 0.5C, which is close to the theoretical capacity ( 133 mA h g(-1) in 3.0-4.3 V). Even at 20C, it still delivers an excellent discharge capacity of 116.3 mA h g(-1), and a remarkable capacity of 111.0 mA h g(-1) after 1000 cycles, corresponding to an ultra-small capacity-loss of 0.0046% per cycle. The significantly improved high-rate electrochemical performance can be attributed to the active shell of LiVOPO4, which not only efficiently facilitates the electron and Li+ ion transport during cycling processes, but also accommodates more Li+ ions to effectively compensate the capacity loss of the core. C1 [Sun, Pingping; Wang, Xiuzhen; Zhu, Kai; Chen, Xiao; Xu, Qingyu; Fan, Qi] Southeast Univ, Dept Phys, Nanjing 211189, Jiangsu, Peoples R China. [Cui, Xia; Fan, Qi; Sun, Yueming] Southeast Univ, Coll Chem & Chem Engn, Nanjing 211189, Jiangsu, Peoples R China. [Xu, Qingyu] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China. [Su, Dong] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Xu, QY; Fan, Q (reprint author), Southeast Univ, Dept Phys, Nanjing 211189, Jiangsu, Peoples R China.; Fan, Q (reprint author), Southeast Univ, Coll Chem & Chem Engn, Nanjing 211189, Jiangsu, Peoples R China.; Xu, QY (reprint author), Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China. EM xuqingyu@seu.edu.cn; fanqi1984@126.com FU Scientific Research Foundation of Graduate School of Southeast University; National Natural Science Foundation of China [51172044, 51471085, 51407029]; Natural Science Foundation of Jiangsu Province of China [BK20151400]; China Postdoctoral Science Foundation [2012M520968]; International Postdoctoral Exchange Fellowship Program by the Office of China Post-doctoral Council; Key Laboratory of MEMS of Ministry of Education, Southeast University; U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC-00112704] FX This work is supported by the Scientific Research Foundation of Graduate School of Southeast University and National Natural Science Foundation of China (51172044, 51471085, 51407029), the Natural Science Foundation of Jiangsu Province of China (BK20151400), China Postdoctoral Science Foundation (2012M520968), the International Postdoctoral Exchange Fellowship Program 2014 by the Office of China Post-doctoral Council, and the open research fund of Key Laboratory of MEMS of Ministry of Education, Southeast University. Partial electron microscopy work was performed at the Center for Functional Nanomaterials, Brookhaven National Laboratory, supported by U.S. Department of Energy, Office of Basic Energy Sciences, under contract no. DE-SC-00112704. We thank Xiaofeng Chang and Prof. Peng Wang from Nanjing University for their assistance in the TEM investigation, Prof. Guangbin Ji from Nanjing University of Aeronautics and Astronautics for the particle-size distribution measurements. NR 43 TC 0 Z9 0 U1 10 U2 10 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2017 VL 7 IS 6 BP 3101 EP 3107 DI 10.1039/c6ra26790d PG 7 WC Chemistry, Multidisciplinary SC Chemistry GA EK2HU UT WOS:000393749200008 ER PT J AU Li, WZ Kovarik, L Cheng, YW Nie, L Bowden, ME Liu, J Wang, Y AF Li, Wei-Zhen Kovarik, Libor Cheng, Yingwen Nie, Lei Bowden, Mark E. Liu, Jun Wang, Yong TI Stabilization and transformation of Pt nanocrystals supported on ZnAl2O4 spinel SO RSC ADVANCES LA English DT Article ID PLATINUM NANOPARTICLES; CATALYSTS; SILICA; OXIDE AB The role of interfacial interaction on the stabilization and transformation of Pt nanocrystals supported on zinc aluminate (ZnAl2O4) was systematically studied in this work. In addition to the remarkable stability of Pt nanocrystals supported on the {111} ZnAl2O4 facet under a harsh oxidizing atmosphere, we also identified the phase segregation of ZnAl2O4 to ZnO and Al2O3 and the transformation of Pt to PtZn bimetallic alloy for Pt supported on other facets. High resolution scanning transmission electron microscopy and X-ray diffraction analyses reveal the phase segregation is associated with a cation migration mechanism associated with replacement of Zn2+ by Al3+ in the spinel structure. This work confirms the strong interfacial interactions between precious metal nanocrystals and that the spinel support is a general mechanism for stabilizing precious metal catalysts, with important implications for the rational design of stable integrated catalysis systems. C1 [Li, Wei-Zhen; Kovarik, Libor; Cheng, Yingwen; Nie, Lei; Bowden, Mark E.; Liu, Jun; Wang, Yong] Pacific Northwest Natl Lab, Inst Integrated Catalysis, POB 999, Richland, WA 99352 USA. [Wang, Yong] Washington State Univ, Gene & Linda Voiland Sch Chem Engn & Bioengn, Pullman, WA 99164 USA. [Li, Wei-Zhen] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China. RP Liu, J; Wang, Y (reprint author), Pacific Northwest Natl Lab, Inst Integrated Catalysis, POB 999, Richland, WA 99352 USA.; Wang, Y (reprint author), Washington State Univ, Gene & Linda Voiland Sch Chem Engn & Bioengn, Pullman, WA 99164 USA. EM weizhenli@dicp.ac.cn; jun.liu@pnnl.gov; yong.wang@pnnl.gov FU U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-AC05-RL01830, FWP-47319]; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Division of Materials Sciences and Engineering [KC020105-FWP12152]; MS3 Initiative at the Pacific Northwest National Laboratory (PNNL); DOE Office of Biological and Environmental Research FX This work was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences (DE-AC05-RL01830, FWP-47319). J. Liu and Y. Cheng acknowledge the support from the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award KC020105-FWP12152, for the synthesis of the catalysts and supports. L. Nie acknowledges the support by MS3 Initiative at the Pacific Northwest National Laboratory (PNNL). It was conducted under the Laboratory Directed Research and Development Program (LDRD) at PNNL. The S/TEM and XRD characterizations were performed in the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE Office of Biological and Environmental Research, and located at PNNL. PNNL is a multi-program national laboratory operated by Battelle for DOE by Battelle. NR 23 TC 0 Z9 0 U1 5 U2 5 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2017 VL 7 IS 6 BP 3282 EP 3286 DI 10.1039/c6ra26159k PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA EK2HU UT WOS:000393749200029 ER PT J AU Dong, FP Firkowska-Boden, I Arras, MML Jandt, KD AF Dong, Fuping Firkowska-Boden, Izabela Arras, Matthias M. L. Jandt, Klaus. D. TI Responsive copolymer-graphene oxide hybrid microspheres with enhanced drug release properties SO RSC ADVANCES LA English DT Article ID CORE-SHELL MICROGELS; HOLLOW SPHERES; POLY(N-ISOPROPYLACRYLAMIDE) HYDROGEL; DELIVERY; STIMULI AB The ability to integrate both high encapsulation efficiency and controlled release in a drug delivery system (DDS) is a highly sought solution to cure major diseases. However, creation of such a system is challenging. This study was aimed at constructing a new delivery system based on thermoresponsive poly(N-isopropylacrylamide- co-styrene) (PNIPAAm-co-PS) hollow microspheres prepared via two-step precipitation polymerization. To control the diffusion-driven drug release, the PNIPAAm-co-PS spheres were electrostatically coated with graphene oxide (GO) nanosheets. As a result of the coating the permeability of the copolymer-GO hybrid microspheres was reduced to an extent that suppressed the initial burst release and enabled sustained drug release in in vitro testing. The hybrid microspheres showed improved drug encapsulation by 46.4% which was attributed to the diffusion barrier properties and p-conjugated structure of GO. The system presented here is promising to advance, e.g., anticancer drug delivery technologies by enabling sustained drug release and thus minimizing local and systemic side effects. C1 [Dong, Fuping; Firkowska-Boden, Izabela; Arras, Matthias M. L.; Jandt, Klaus. D.] Friedrich Schiller Univ Jena, Otto Schott Inst Mat Res, Fac Phys & Astron, Chair Mat Sci, Lobdergraben 32, D-07743 Jena, Germany. [Dong, Fuping] Guizhou Univ, Coll Mat & Met, Dept Polymer Mat & Engn, Guiyang 550025, Peoples R China. [Arras, Matthias M. L.] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. [Jandt, Klaus. D.] Friedrich Schiller Univ Jena, Jena Ctr Soft Matter ICSM, Philosophenweg 7, D-07743 Jena, Germany. RP Jandt, KD (reprint author), Friedrich Schiller Univ Jena, Otto Schott Inst Mat Res, Fac Phys & Astron, Chair Mat Sci, Lobdergraben 32, D-07743 Jena, Germany.; Jandt, KD (reprint author), Friedrich Schiller Univ Jena, Jena Ctr Soft Matter ICSM, Philosophenweg 7, D-07743 Jena, Germany. EM K.Jandt@uni-jena.de RI Dong, Fuping/D-7630-2017 FU Scientific User Facilities Division, Office of Basic Energy Science, U.S. Department of Energy FX We thank Mr R. Wagner and Mr M. Muhlstadt for XPS measurement/analysis and Ms H. Garlipp for her help with the SEM measurements. The research at Oak Ridge National Laboratory's Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Science, U.S. Department of Energy. NR 38 TC 0 Z9 0 U1 12 U2 12 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2017 VL 7 IS 7 BP 3720 EP 3726 DI 10.1039/c6ra25353a PG 7 WC Chemistry, Multidisciplinary SC Chemistry GA EK2ID UT WOS:000393750100012 ER PT J AU Abellan, P Moser, TH Lucas, IT Grate, JW Evans, JE Browning, ND AF Abellan, P. Moser, T. H. Lucas, I. T. Grate, J. W. Evans, J. E. Browning, N. D. TI The formation of cerium(III) hydroxide nanoparticles by a radiation mediated increase in local pH SO RSC ADVANCES LA English DT Article ID TRANSMISSION ELECTRON-MICROSCOPY; LITHIUM-ION BATTERIES; OXIDE NANOPARTICLES; AQUEOUS SYSTEMS; CERIA NANOPARTICLES; GROWTH; LIQUID; REDUCTION; CHEMISTRY; DAMAGE AB Here we report radiation-induced formation of Ce(III) nanostructures in an in situ liquid cell for the transmission electron microscope (TEM). Small (<5 nm) irregular Ce(OH)(3) nanoparticles were identified as the final products from cerium(III) nitrate solutions of initial pH 5.2. Pourbaix diagrams show that solid Ce(OH)(3) can only exist above pH 10.4, whereas at lower pH values, Ce(III) should remain soluble as aqueous Ce3+. Reduction of Ce3+ to zerovalent Ce by aqueous electrons followed by hydrolysis is a plausible catalytic mechanism for generating hydroxide. Numerical simulations support that radiolysis of cerium nitrate solutions may lead to pH increases, in contrast to well-known acidification of pure water. Compared to previous radiolytic synthesis routes in aqueous solution for other metal or metal oxide nanoparticles, based on metal ion reduction, for example, the chemical pathways leading to these Ce(III) nanostructures require an increase in the local pH to alkaline conditions where Ce(OH) 3 can exist. These results extend the range of chemical conditions that can be induced by radiolysis to form oxidized nanostructures from solution. C1 [Abellan, P.] SuperSTEM Lab, SciTech Daresbury Campus,Keckwick Lane, Daresbury WA4 4AD, Cheshire, England. [Abellan, P.] Univ Leeds, Inst Mat Res, Leeds LS2 9JT, W Yorkshire, England. [Abellan, P.; Grate, J. W.; Browning, N. D.] Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99352 USA. [Moser, T. H.] Michigan Technol Univ, Dept Mech Engn & Engn Mech, Houghton, MI 49931 USA. [Lucas, I. T.] UPMC Univ Paris 06, Sorbonne Univ, CNRS, LISE,UMR 8235, F-75005 Paris, France. [Evans, J. E.] Pacific Northwest Natl Lab, Environm Mol Sci Directorate, Richland, WA 99352 USA. [Browning, N. D.] Univ Washington, Dept Mat Sci & Engn, Seattle, WA 98195 USA. RP Abellan, P (reprint author), SuperSTEM Lab, SciTech Daresbury Campus,Keckwick Lane, Daresbury WA4 4AD, Cheshire, England.; Abellan, P (reprint author), Univ Leeds, Inst Mat Res, Leeds LS2 9JT, W Yorkshire, England.; Abellan, P (reprint author), Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99352 USA. EM pabellan@superstem.org OI LUCAS, Ivan T./0000-0001-8930-0437 FU Chemical Imaging Initiative under the Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory (PNNL); U.S. Department of Energy (DOE) [DE-AC05-76RL01830]; Department of Energy's Office of Biological and Environmental Research; Engineering and Physical Sciences Research Council FX The experimental work involving the development and application of in situ liquid stages in the TEM was supported by the Chemical Imaging Initiative; under the Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory (PNNL). PNNL is a multi-program national laboratory operated by Battelle for the U.S. Department of Energy (DOE) under Contract DE-AC05-76RL01830. We thank Yongsoon Shin and Prabhakaran Munusamy for assistance with precursor solutions, and Ajay Karakoti for helpful discussions on solution synthesis chemistry for cerium oxide nanoparticles. A portion of the research was performed using the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. The SuperSTEM Laboratory is the U.K National Facility for Aberration-Corrected STEM, supported by the Engineering and Physical Sciences Research Council (PA). NR 54 TC 0 Z9 0 U1 4 U2 4 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2017 VL 7 IS 7 BP 3831 EP 3837 DI 10.1039/c6ra27066b PG 7 WC Chemistry, Multidisciplinary SC Chemistry GA EK2ID UT WOS:000393750100027 ER PT J AU Le, RK Wells, T Das, P Meng, XZ Stoklosa, RJ Bhalla, A Hodge, DB Yuan, JS Ragauskas, AJ AF Le, Rosemary K. Wells, Tyrone, Jr. Das, Parthapratim Meng, Xianzhi Stoklosa, Ryan J. Bhalla, Aditya Hodge, David B. Yuan, Joshua S. Ragauskas, Arthur J. TI Conversion of corn stover alkaline pre-treatment waste streams into biodiesel via Rhodococci SO RSC ADVANCES LA English DT Article ID LIPID PRODUCTION; LIGNOCELLULOSIC BIOMASS; BIOETHANOL PRODUCTION; LIGNIN VALORIZATION; ETHANOL-PRODUCTION; OPACUS PD630; RICE STRAW; BIOFUELS; ENERGY; OPPORTUNITIES AB The bioconversion of second-generation cellulosic ethanol waste streams into biodiesel via oleaginous bacteria is a novel optimization strategy for biorefineries with substantial potential for rapid development. In this study, one-and two-stage alkali/alkali-peroxide pretreatment waste streams of corn stover were separately implemented as feedstocks in 96 h batch reactor fermentations with wild-type Rhodococcus opacus PD 630, R. opacus DSM 1069, and R. jostii DSM 44719T. Here we show using P-31-NMR, HPAEC-PAD, and SEC analyses, that the more rigorous and chemically-efficient two-stage chemical pretreatment effluent provided higher concentrations of solubilized glucose and lower molecular weight (similar to 70-300 g mol(-1)) lignin degradation products thereby enabling improved cellular density, viability, and oleaginicity in each respective strain. The most significant yields were by R. opacus PD 630, which converted 6.2% of organic content with a maximal total lipid production of 1.3 g L-1 and accumulated 42.1% in oils based on cell dry weight after 48 h. C1 [Le, Rosemary K.; Wells, Tyrone, Jr.; Das, Parthapratim; Meng, Xianzhi; Ragauskas, Arthur J.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [Le, Rosemary K.; Wells, Tyrone, Jr.; Das, Parthapratim; Meng, Xianzhi; Ragauskas, Arthur J.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Stoklosa, Ryan J.; Hodge, David B.] Michigan State Univ, Dept Chem Engn & Mat Sci, E Lansing, MI 48824 USA. [Stoklosa, Ryan J.; Bhalla, Aditya; Hodge, David B.] Michigan State Univ, Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA. [Bhalla, Aditya] Michigan State Univ, Dept Biochem, E Lansing, MI 48824 USA. [Hodge, David B.] Michigan State Univ, Dept Biosyst & Agr Engn, E Lansing, MI 48824 USA. [Yuan, Joshua S.] Texas A&M Univ, Dept Plant Pathol & Microbiol, Synthet & Syst Biol Innovat Hub, 21230 TAMU, College Stn, TX 77843 USA. [Ragauskas, Arthur J.] Univ Tennessee, Ctr Renewable Carbon, Dept Forestry Wildlife & Fisheries, Knoxville, TN 37996 USA. RP Ragauskas, AJ (reprint author), Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA.; Ragauskas, AJ (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA.; Ragauskas, AJ (reprint author), Univ Tennessee, Ctr Renewable Carbon, Dept Forestry Wildlife & Fisheries, Knoxville, TN 37996 USA. EM aragauskas@utk.edu FU Department of Energy [DE-EE0006112] FX The research team acknowledges the Department of Energy (DE-EE0006112) for funding the microbial conversion results reported in this manuscript. NR 54 TC 0 Z9 0 U1 3 U2 3 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2017 VL 7 IS 7 BP 4108 EP 4115 DI 10.1039/c6ra28033a PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA EK2ID UT WOS:000393750100062 ER PT J AU Shi, QR Zhu, CZ Engelhard, MH Du, D Lin, YH AF Shi, Qiurong Zhu, Chengzhou Engelhard, Mark H. Du, Dan Lin, Yuehe TI Highly uniform distribution of Pt nanoparticles on N-doped hollow carbon spheres with enhanced durability for oxygen reduction reaction SO RSC ADVANCES LA English DT Article ID PEM FUEL-CELLS; PLATINUM NANOPARTICLES; ELECTROCHEMICAL PERFORMANCE; ELECTROCATALYTIC ACTIVITY; METHANOL OXIDATION; GRAPHENE SHEETS; CATALYSTS; SURFACES; ALLOY; SUPERCAPACITORS AB Carbon-supported Pt nanostructures currently exhibit great potential in polymer electrolyte membrane fuel cells. Nitrogen-doped hollow carbon spheres (NHCSs) with extra low density and high specific surface area are a promising carbon support for loading Pt NPs. The doped heteroatom of nitrogen not only contributes to the active activity for the oxygen reduction reaction (ORR), but also shows a strong interaction with Pt NPs for entrapping them to prevent dissolution/migration. This synergetic effect/interaction resulted in the uniform dispersion and strong combination of the Pt NPs on the carbon support and thus plays a significant role in hindering the degradation of the catalytic activities of Pt NPs. As expected, the asobtained Pt/NHCSs displayed improved catalytic activity and superior durability toward the ORR. C1 [Shi, Qiurong; Zhu, Chengzhou; Du, Dan; Lin, Yuehe] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. [Engelhard, Mark H.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Lin, YH (reprint author), Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. EM yuehe.lin@wsu.edu FU Washington State University startup fund; Department of Energy's Office of Biological and Environmental Research at Pacific Northwest National Laboratory; China Scholarship Council FX This work was sponsored by Washington State University startup fund. We thank Franceschi Microscopy & Image Center at Washington State University for TEM and SEM measurement. We also thank EMSL, a national scientific user facility for XPS measurement, which is sponsored by the Department of Energy's Office of Biological and Environmental Research located at Pacific Northwest National Laboratory. Q. S. thanks the China Scholarship Council for the financial support. NR 48 TC 0 Z9 0 U1 16 U2 16 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2017 VL 7 IS 11 BP 6303 EP 6308 DI 10.1039/c6ra25391a PG 6 WC Chemistry, Multidisciplinary SC Chemistry GA EK2KB UT WOS:000393755100017 ER PT J AU Bargsten, C Hollinger, R Capeluto, MG Kaymak, V Pukhov, A Wang, SJ Rockwood, A Wang, Y Keiss, D Tommasini, R London, R Park, J Busquet, M Klapisch, M Shlyaptsev, VN Rocca, JJ AF Bargsten, Clayton Hollinger, Reed Capeluto, Maria Gabriela Kaymak, Vural Pukhov, Alexander Wang, Shoujun Rockwood, Alex Wang, Yong Keiss, David Tommasini, Riccardo London, Richard Park, Jaebum Busquet, Michel Klapisch, Marcel Shlyaptsev, Vyacheslav N. Rocca, Jorge J. TI Energy penetration into arrays of aligned nanowires irradiated with relativistic intensities: Scaling to terabar pressures SO SCIENCE ADVANCES LA English DT Article ID LASER-PULSES; PLASMAS; TARGETS AB Ultrahigh-energy density (UHED) matter, characterized by energy densities >1 x 10(8) J cm(-3) and pressures greater than a gigabar, is encountered in the center of stars and inertial confinement fusion capsules driven by the world's largest lasers. Similar conditions can be obtained with compact, ultrahigh contrast, femtosecond lasers focused to relativistic intensities onto targets composed of aligned nanowire arrays. We report the measurement of the key physical process in determining the energy density deposited in high-aspect-ratio nanowire array plasmas: the energy penetration. By monitoring the x-ray emission from buried Co tracer segments in Ni nanowire arrays irradiated at an intensity of 4x10(19) W cm(-2), we demonstrate energy penetration depths of several micrometers, leading to UHED plasmas of that size. Relativistic three-dimensional particle-in-cell simulations, validated by these measurements, predict that irradiation of nanostructures at intensities of >1 x 10(22) W cm(-2) will lead to a virtually unexplored extreme UHED plasma regime characterized by energy densities in excess of 8 x 10(10) J cm-3, equivalent to a pressure of 0.35 Tbar. C1 [Bargsten, Clayton; Hollinger, Reed; Wang, Shoujun; Wang, Yong; Shlyaptsev, Vyacheslav N.; Rocca, Jorge J.] Colorado State Univ, Dept Elect & Comp Engn, Ft Collins, CO 80523 USA. [Capeluto, Maria Gabriela] Univ Buenos Aires, Dept Fis, Buenos Aires, DF, Argentina. [Kaymak, Vural; Pukhov, Alexander] Heinrich Heine Univ Dusseldorf, Inst Theoret Phys, D-40225 Dusseldorf, Germany. [Rockwood, Alex; Keiss, David; Rocca, Jorge J.] Colorado State Univ, Dept Phys, Ft Collins, CO 80523 USA. [Tommasini, Riccardo; London, Richard; Park, Jaebum] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Busquet, Michel; Klapisch, Marcel] ARTEP Inc, Ellicott City, MD 21042 USA. RP Rocca, JJ (reprint author), Colorado State Univ, Dept Elect & Comp Engn, Ft Collins, CO 80523 USA.; Rocca, JJ (reprint author), Colorado State Univ, Dept Phys, Ft Collins, CO 80523 USA. EM jorge.rocca@colostate.edu RI Tommasini, Riccardo/A-8214-2009; OI Tommasini, Riccardo/0000-0002-1070-3565; Capeluto, Maria/0000-0002-9569-6076 FU High Energy Density Laboratory Plasmas program, Fusion Energy Sciences, Office of Science of the U.S. Department of Energy [DE-SC0014610]; Defense Threat Reduction Agency [HDTRA-1-10-1-0079]; U.S. Department of Energy [DE-AC52-07NA27344] FX This work was funded by the High Energy Density Laboratory Plasmas program, Fusion Energy Sciences, Office of Science of the U.S. Department of Energy (grant DE-SC0014610), and a previous grant from the Defense Threat Reduction Agency (grant HDTRA-1-10-1-0079). The work of Lawrence Livermore National Laboratory researchers was performed under the auspices of the U.S. Department of Energy under contract no. DE-AC52-07NA27344. NR 38 TC 1 Z9 1 U1 4 U2 4 PU AMER ASSOC ADVANCEMENT SCIENCE PI WASHINGTON PA 1200 NEW YORK AVE, NW, WASHINGTON, DC 20005 USA SN 2375-2548 J9 SCI ADV JI Sci. Adv. PD JAN PY 2017 VL 3 IS 1 AR e1601558 DI 10.1126/sciadv.1601558 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EK2XI UT WOS:000393789900019 ER PT J AU Coleman, R Lemire, SW Bragg, W Garrett, A Ojeda-Torres, G Hamelin, E Johnson, RC Thomas, J AF Coleman, Rebecca Lemire, Sharon W. Bragg, William Garrett, Alaine Ojeda-Torres, Geovannie Hamelin, Elizabeth Johnson, Rudolph C. Thomas, Jerry TI Development and validation of a high-throughput online solid phase extraction - Liquid chromatography - Tandem mass spectrometry method for the detection of tetrodotoxin in human urine (vol 119, pg 64, 2016) SO TOXICON LA English DT Correction C1 [Coleman, Rebecca; Lemire, Sharon W.; Bragg, William; Garrett, Alaine; Ojeda-Torres, Geovannie; Hamelin, Elizabeth; Johnson, Rudolph C.; Thomas, Jerry] Ctr Dis Control & Prevent CDC, Natl Biodef Anal & Countermeasures Ctr, Oak Ridge Inst Sci & Educ, Atlanta, GA 30329 USA. RP Hamelin, E (reprint author), Ctr Dis Control & Prevent CDC, Natl Biodef Anal & Countermeasures Ctr, Oak Ridge Inst Sci & Educ, Atlanta, GA 30329 USA. EM eph3@cdc.gov NR 1 TC 0 Z9 0 U1 4 U2 4 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0041-0101 J9 TOXICON JI Toxicon PD JAN PY 2017 VL 125 BP 120 EP 120 DI 10.1016/j.toxicon.2016.10.015 PG 1 WC Pharmacology & Pharmacy; Toxicology SC Pharmacology & Pharmacy; Toxicology GA EJ0JY UT WOS:000392895800017 PM 27951505 ER PT J AU Erdemir, A AF Erdemir, Ali TI Come on board! SO TRIBOLOGY & LUBRICATION TECHNOLOGY LA English DT Editorial Material C1 [Erdemir, Ali] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Erdemir, A (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM erdemir@anl.gov NR 0 TC 0 Z9 0 U1 0 U2 0 PU SOC TRIBOLOGISTS & LUBRICATION ENGINEERS PI PARK RIDGE PA 840 BUSSE HIGHWAY, PARK RIDGE, IL 60068 USA SN 1545-858X J9 TRIBOL LUBR TECHNOL JI Tribol. Lubr. Technol. PD JAN PY 2017 VL 73 IS 1 BP 4 EP 4 PG 1 WC Engineering, Mechanical SC Engineering GA EG4AO UT WOS:000390986000001 ER PT J AU Harrington, LB Jha, RK Kern, TL Schmidt, EN Canales, GM Finney, KB Koppisch, AT Strauss, CEM Fox, DT AF Harrington, Lucas B. Jha, Ramesh K. Kern, Theresa L. Schmidt, Emily N. Canales, Gustavo M. Finney, Kellan B. Koppisch, Andrew T. Strauss, Charlie E. M. Fox, David T. TI Rapid Thermostabilization of Bacillus thuringiensis Serovar Konkukian 97-27 Dehydroshikimate Dehydratase through a Structure-Based Enzyme Design and Whole Cell Activity Assay SO ACS SYNTHETIC BIOLOGY LA English DT Article DE thermostabilization; shikimate pathway; flow cytometry; enzyme engineering; commodity chemicals ID PROTOCATECHUATE 3,4-DIOXYGENASE; 3-DEHYDROSHIKIMATE DEHYDRATASE; PETROBACTIN BIOSYNTHESIS; PSEUDOMONAS-PUTIDA; ESCHERICHIA-COLI; ACID; ANTHRACIS; IRON; PURIFICATION; SUBUNIT AB Thermostabilization of an enzyme with complete retention of catalytic efficiency was demonstrated on recombinant 3-dehydroshikimate dehydratase (DHSase or wtAsbF) from Bacillus thuringiensis serovar konkukian 9727 (hereafter, B. thuringiensis 9727). The wtAsbF is relatively unstable at 37 degrees C, in vitro (t(1/2)(37) = 15 min), in the absence of divalent metal. We adopted a structure-based design to identify stabilizing mutations and created a combinatorial library based upon predicted mutations at specific locations on the enzyme surface. A diversified asbF library (similar to 2000 variants) was expressed in E. coli harboring a green fluorescent protein (GFP) reporter system linked to the product of wtAsbF activity (3,4-dihydroxybenzoate, DHB). Mutations detrimental to DHSase function were rapidly eliminated using a high throughput fluorescence activated cell sorting (FACS) approach. After a single sorting round and heat screen at 50 degrees C, a triple AsbF mutant (Mut1), T61N, H135Y, and H257P, was isolated and characterized. The half-life of Mut1 at 37 degrees C was >10-fold higher than the wtAsbF (t(1/2)(37) = 169 min). Further, the second-order rate constants for both wtAsbF and Mut1 were approximately equal (9.9 x 10(5) M-1 s(-1), 7.8 x 10(5) M-1 s(-1), respectively), thus demonstrating protein thermostability did not come at the expense of enzyme thermophilicity. In addition, in vivo overexpression of Mut1 in E. coli resulted in a similar to 60-fold increase in functional enzyme when compared to the wild-type enzyme under the identical expression conditions. Finally, overexpression of the thermostable AsbF resulted in an approximate 80-120% increase in DHB accumulation in the media relative to the wild-type enzyme. C1 [Harrington, Lucas B.; Jha, Ramesh K.; Kern, Theresa L.; Schmidt, Emily N.; Strauss, Charlie E. M.] Los Alamos Natl Lab, Biosci Div, POB 1663,MS M888, Los Alamos, NM 87545 USA. [Canales, Gustavo M.; Finney, Kellan B.; Koppisch, Andrew T.] No Arizona Univ, Dept Chem, POB 5698, Flagstaff, AZ 86001 USA. [Fox, David T.] Los Alamos Natl Lab, Div Chem, POB 1663,MS E554, Los Alamos, NM 87545 USA. EM andy.koppisch@nau.edu; cems@lanl.gov; dfox@lanl.gov OI Jha, Ramesh/0000-0001-5904-3441 FU Los Alamos National Laboratory under the U.S. Department of Energy, Laboratory Directed Research and Development grant [LDRD ER20100182ER]; Office of Energy Efficiency & Renewable Energy, Bioenergy Technologies Office Annual Operating Plan; DOE Summer Undergraduate Laboratory Internships (SULI) program; Defense Threat Reduction Agency [CBCALL12-LS-6-0622]; LANL Institutional Computing [W13_SynBio]; NAU College of Forestry, Natural Science and Engineering Dean's office; Initiative to Maximize Student Development in the Biomedical Sciences [NIH- 5R25GM056931] FX D.T.F. was supported in this work by the Los Alamos National Laboratory under the U.S. Department of Energy, Laboratory Directed Research and Development grant [LDRD ER20100182ER] and Office of Energy Efficiency & Renewable Energy, Bioenergy Technologies Office Annual Operating Plan. L.H. was supported by the DOE Summer Undergraduate Laboratory Internships (SULI) program. R.K.J and C.E.M.S were supported by the Defense Threat Reduction Agency [CBCALL12-LS-6-0622]. Computational work was supported by the LANL Institutional Computing grant [W13_SynBio]. A.T.K. was supported in this work by the NAU College of Forestry, Natural Science and Engineering Dean's office through faculty startup funding, and G.C. was supported by grant NIH- 5R25GM056931, Initiative to Maximize Student Development in the Biomedical Sciences. We thank Drs. Ron Jacak and Brian Kuhlman (UNC Chapel Hill) for Rosetta point mutation scan (p_mut scan) protocol and Dr. Dung Vu (LANL) for assistance with the circular dichroism experiments. NR 37 TC 0 Z9 0 U1 2 U2 2 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2161-5063 J9 ACS SYNTH BIOL JI ACS Synth. Biol. PD JAN PY 2017 VL 6 IS 1 BP 120 EP 129 DI 10.1021/acssynbio.6b00159 PG 10 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA EI5ZV UT WOS:000392575700014 PM 27548779 ER PT J AU Yuzawa, S Deng, K Wang, G Baidoo, EEK Northen, TR Adams, PD Katz, L Keasling, JD AF Yuzawa, Satoshi Deng, Kai Wang, George Baidoo, Edward E. K. Northen, Trent R. Adams, Paul D. Katz, Leonard Keasling, Jay D. TI Comprehensive in Vitro Analysis of Acyltransferase Domain Exchanges in Modular Polyketide Synthases and Its Application for Short-Chain Ketone Production SO ACS SYNTHETIC BIOLOGY LA English DT Article DE Type I modular polyketide synthase; acyltransferase domain; substrate specificity; protein engineering; synthetic biology tool ID ESCHERICHIA-COLI; SUBSTRATE-SPECIFICITY; 6-DEOXYERYTHRONOLIDE-B SYNTHASE; ERYTHROMYCIN DERIVATIVES; MECHANISTIC ANALYSIS; E. COLI; BIOSYNTHESIS; PATHWAY; BIOFUELS; ACIDS AB Type I modular polyketide synthases (PKSs) are polymerases that utilize acyl-CoAs as substrates. Each polyketide elongation reaction is catalyzed by a set of protein domains called a module. Each module usually contains an acyltransferase (AT) domain, which determines the specific acyl-CoA incorporated into each condensation reaction. Although a successful exchange of individual AT domains can lead to the biosynthesis of a large variety of novel compounds, hybrid PKS modules often show significantly decreased activities. Using monomodular PKSs as models, we have systematically analyzed the segments of AT domains and associated linkers in AT exchanges in vitro and have identified the boundaries within a module that can be used to exchange AT domains while maintaining protein stability and enzyme activity. Importantly, the optimized domain boundary is highly conserved, which facilitates AT domain replacements in most type I PKS modules. To further demonstrate the utility of the optimized AT domain boundary, we have constructed hybrid PKSs to produce industrially important short-chain ketones. Our in vitro and in vivo analysis demonstrated production of predicted ketones without significant loss of activities of the hybrid enzymes. These results greatly enhance the mechanistic understanding of PKS modules and prove the benefit of using engineered PKSs as a synthetic biology tool for chemical production. C1 [Yuzawa, Satoshi; Katz, Leonard; Keasling, Jay D.] Univ Calif Berkeley, Inst QB3, Berkeley, CA 94720 USA. [Adams, Paul D.; Keasling, Jay D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Biomol & Chem Engn, Berkeley, CA 94720 USA. [Deng, Kai; Wang, George; Baidoo, Edward E. K.; Northen, Trent R.; Adams, Paul D.; Keasling, Jay D.] Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Deng, Kai] Sandia Natl Labs, Livermore, CA 94551 USA. [Northen, Trent R.] Lawrence Berkeley Natl Lab, Environm Genom & Syst Biol Div, Berkeley, CA 94720 USA. [Adams, Paul D.] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. [Keasling, Jay D.] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. [Katz, Leonard; Keasling, Jay D.] Synthet Biol Res Ctr, Emeryville, CA 94608 USA. [Keasling, Jay D.] Tech Univ Denmark, Novo Nordisk Fdn Ctr Biosustainabil, Kogle Alle, DK-2970 Horsholm, Denmark. EM yuzawa@berkeley.edu; keasling@berkeley.edu FU Defense Advanced Research Projects Agency (DARPA), U.S. Department of Defense [HR001148071]; National Science Foundation [MCB-1341894, EEC-0540879]; Joint BioEnergy Institute - U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DEAC02-05CH11231] FX We thank Ryan Phelan and Samuel Deutsch for providing synthetic DNA. This work was funded by the Defense Advanced Research Projects Agency (DARPA), U.S. Department of Defense, via Award HR001148071, by the National Science Foundation, via Awards MCB-1341894 and EEC-0540879 to the Synthetic Biology Engineering Research Center, and by the Joint BioEnergy Institute, which is funded by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, under Contract DEAC02-05CH11231. NR 48 TC 2 Z9 2 U1 10 U2 10 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2161-5063 J9 ACS SYNTH BIOL JI ACS Synth. Biol. PD JAN PY 2017 VL 6 IS 1 BP 139 EP 147 DI 10.1021/acssynbio.6b00176 PG 9 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA EI5ZV UT WOS:000392575700016 PM 27548700 ER PT J AU Phelan, RM Sachs, D Petkiewicz, SJ Barajas, JF Blake-Hedges, JM Thompson, MG Apel, AR Rasor, BJ Katz, L Keasling, JD AF Phelan, Ryan M. Sachs, Daniel Petkiewicz, Shayne J. Barajas, Jesus F. Blake-Hedges, Jacquelyn M. Thompson, Mitchell G. Apel, Amanda Reider Rasor, Blake J. Katz, Leonard Keasling, Jay D. TI Development of Next Generation Synthetic Biology Tools for Use in Streptomyces venezuelae SO ACS SYNTHETIC BIOLOGY LA English DT Article DE streptomyces; bisabolene; fluorescent protein; promoter ID ESCHERICHIA-COLI; GENE-EXPRESSION; ENGINEERED PRODUCTION; FLUORESCENT PROTEIN; CLONING VECTORS; FATTY-ACIDS; GENOME; REPORTER; SYSTEM; SITE AB Streptomyces have a rich history as producers of important natural products and this genus of bacteria has recently garnered attention for its potential applications in the broader context of synthetic biology. However, the dearth of genetic tools available to control and monitor protein production precludes rapid and predictable metabolic engineering that is possible in hosts such as Escherichia coli or Saccharomyces cerevisiae. In an effort to improve genetic tools for Streptomyces venezuelae, we developed a suite of standardized, orthogonal integration vectors and an improved method to monitor protein production in this host. These tools were applied to characterize heterologous promoters and various attB chromosomal integration sites. A final study leveraged the characterized toolset to demonstrate its use in producing the biofuel precursor bisabolene using a chromosomally integrated expression system. These tools advance S. venezuelae to be a practical host for future metabolic engineering efforts. C1 [Phelan, Ryan M.; Sachs, Daniel; Petkiewicz, Shayne J.; Barajas, Jesus F.; Apel, Amanda Reider; Keasling, Jay D.] Joint Bioenergy Inst, 5885 Hollis St, Emeryville, CA 94608 USA. [Phelan, Ryan M.; Katz, Leonard; Keasling, Jay D.] Univ Calif Berkeley, Inst QB3, Berkeley, CA 94270 USA. [Blake-Hedges, Jacquelyn M.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94270 USA. [Thompson, Mitchell G.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94270 USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94270 USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94270 USA. [Rasor, Blake J.] Miami Univ, Dept Biol, 212 Pearson Hall, Oxford, OH 45046 USA. [Keasling, Jay D.] Tech Univ Denmark, Novo Nordisk Fdn Ctr Biosustainabil, Kogle Alle, DK-2970 Horsholm, Denmark. EM keasling@berkeley.edu FU National Science Foundation Catalysis and Biocatalysis Program [CBET-1437775]; Department of Energy EERE Annual Operating Plan [BM0101020-05450-1004171/Agreement 28712/DE-AC02-05C11231]; DOE Joint BioEnergy Institute - US Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231] FX We would like to acknowledge W. Moore for assistance in microscopy studies. This work was funded by the National Science Foundation Catalysis and Biocatalysis Program (CBET-1437775), the Department of Energy EERE Annual Operating Plan (BM0101020-05450-1004171/Agreement 28712/DE-AC02-05C11231), and by the DOE Joint BioEnergy Institute (http://www.jbei.org), which is supported by the US Department of Energy, Office of Science, Office of Biological and Environmental Research, through Contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the U.S. Department of Energy. NR 50 TC 0 Z9 0 U1 7 U2 7 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2161-5063 J9 ACS SYNTH BIOL JI ACS Synth. Biol. PD JAN PY 2017 VL 6 IS 1 BP 159 EP 166 DI 10.1021/acssynbio.6b00202 PG 8 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA EI5ZV UT WOS:000392575700018 PM 27605473 ER PT J AU Carpenter, D Westover, T Howe, D Deutch, S Starace, A Emerson, R Hernandez, S Santosa, D Lukins, C Kutnyakov, I AF Carpenter, Daniel Westover, Tyler Howe, Daniel Deutch, Steve Starace, Anne Emerson, Rachel Hernandez, Sergio Santosa, Daniel Lukins, Craig Kutnyakov, Igor TI Catalytic hydroprocessing of fast pyrolysis oils: Impact of biomass feedstock on process efficiency SO BIOMASS & BIOENERGY LA English DT Article DE Biofuels; Fast pyrolysis; Catalytic hydrodeoxygenation; Hydrotreating ID BIO-OIL; LIGNOCELLULOSIC FEEDSTOCKS; FUEL; QUALITY; PERSPECTIVE; PRODUCTS; YIELD AB We report here on an experimental study to produce refinery-ready fuel blendstocks via catalytic hydrodeoxygenation (upgrading) of pyrolysis oil using several biomass feedstocks and various blends. Blends were tested along with the pure materials to determine the effect of blending on product yields and qualities. Within experimental error, oil yields from fast pyrolysis and upgrading are shown to be linear functions of the blend components. Switchgrass exhibited lower fast pyrolysis and upgrading yields than the woody samples, which included clean pine, oriented strand board (OSB), and a mix of pinon and juniper (PJ). The notable exception was PJ, for which the poor upgrading yield of 18% was likely associated with the very high viscosity of the PJ fast pyrolysis oil (947 cp). The highest fast pyrolysis yield (54% dry basis) was obtained from clean pine, while the highest upgrading yield (50%) was obtained from a blend of 80% clean pine and 20% OSB (CP8OSB2). For switchgrass, reducing the fast pyrolysis temperature to 450 degrees C resulted in a significant increase to the pyrolysis oil yield and reduced hydrogen consumption during hydrotreating, but did not directly affect the hydrotreating oil yield. The water content of fast pyrolysis oils was also observed to increase linearly with the summed content of potassium and sodium, ranging from 21% for clean pine to 37% for switchgrass. Multiple linear regression models demonstrate that fast pyrolysis is strongly dependent upon the contents of lignin and volatile matter as well as the sum of potassium and sodium. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Carpenter, Daniel; Deutch, Steve; Starace, Anne] Natl Renewable Energy Lab, 16253 Denver West Pkwy, Golden, CO 80401 USA. [Westover, Tyler; Emerson, Rachel; Hernandez, Sergio] Idaho Natl Lab, 2525 Fremont Ave, Idaho Falls, ID 83415 USA. [Howe, Daniel; Santosa, Daniel; Lukins, Craig; Kutnyakov, Igor] Pacific Northwest Natl Lab, 902 Battelle Blvd, Richland, WA 99352 USA. EM daniel.carpenter@nrel.gov FU U.S. Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory [DE-AC07-05ID14517]; Idaho National Laboratory; Pacific Northwest National Laboratory [DE-AC05-76RL01830]; U.S. DOE Office of Energy Efficiency and Renewable Energy's Bioenergy Technologies Office FX This work was supported by the U.S. Department of Energy under Contract Nos. DE-AC36-08GO28308 with the National Renewable Energy Laboratory, DE-AC07-05ID14517 with Idaho National Laboratory, and DE-AC05-76RL01830 with Pacific Northwest National Laboratory. Funding was provided by U.S. DOE Office of Energy Efficiency and Renewable Energy's Bioenergy Technologies Office. The U.S Government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. Government purposes. The authors thank Rick French, Kelly Orton, and Scott Palmer for 2FBR operations; Stuart Black and Michele Myers for pyrolysis oil analysis, Kailee Potter for biomass compositional analysis, and David Lee for biomass particle size analysis. NR 26 TC 0 Z9 0 U1 3 U2 3 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0961-9534 EI 1873-2909 J9 BIOMASS BIOENERG JI Biomass Bioenerg. PD JAN PY 2017 VL 96 BP 142 EP 151 DI 10.1016/j.biombioe.2016.09.012 PG 10 WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA EI7KS UT WOS:000392677200016 ER PT J AU Boswell, R Schoderbek, D Collett, TS Ohtsuki, S White, M Anderson, BJ AF Boswell, Ray Schoderbek, David Collett, Timothy S. Ohtsuki, Satoshi White, Mark Anderson, Brian J. TI The Inik Sikumi Field Experiment, Alaska North Slope: Design, Operations, and Implications for CO2-CH4 Exchange in Gas Hydrate Reservoirs SO ENERGY & FUELS LA English DT Article ID STRATIGRAPHIC TEST WELL; CARBON-DIOXIDE; METHANE-HYDRATE; PHASE-EQUILIBRIA; NANKAI TROUGH; CO2; SIMULATION; MODEL; LOG AB The Ignik Sikumi Gas Hydrate Exchange Field Experiment was conducted by ConocoPhillips in partnership with the U.S. Department of Energy, the Japan Oil, Gas and Metals National Corporation, and the U.S. Geological Survey within the Prudhoe Bay Unit on the Alaska North Slope during 2011 and 2012. The primary goals of the program were to (1) determine the feasibility of gas injection into hydrate-bearing sand reservoirs and (2) observe reservoir response upon subsequent flowback in order to assess the potential for CO2 exchange for CH4 in naturally occurring gas hydrate reservoirs. Initial modeling determined that no feasible means of injection of pure CO2 was likely, given the presence of free water in the reservoir. Laboratory and numerical modeling studies indicated that the injection of a mixture of CO2 and N-2 offered the best potential for gas injection and exchange. The test featured the following primary operational phases: (1) injection of a gaseous phase mixture of CO2, N-2, and chemical tracers; (2) flowback conducted at downhole pressures above the stability threshold for native CH4 hydrate; and (3) an extended (30-days) flowback at pressures near, and then below, the stability threshold of native CH4 hydrate. The test findings indicate that the formation of a range of mixed-gas hydrates resulted in a net exchange of CO2 for CH4 in the reservoir, although the complexity of the subsurface environment renders the nature, extent, and efficiency of the exchange reaction uncertain. The next steps in the evaluation of exchange technology should feature multiple well applications; however, such field test programs will require extensive preparatory experimental and numerical modeling studies and will likely be a secondary priority to further field testing of production through depressurization. Additional insights gained from the field program include the following: (1) gas hydrate destabilization is self-limiting, dispelling any notion of the potential for uncontrolled destabilization; (2) gas hydrate test wells must be carefully designed to enable rapid reinediation of wellbore blockages that will occur during any cessation in operations; (3) sand production during hydrate production likely can be managed through standard engineering controls; and (4) reservoir heat exchange during depressurization was more favorable than expected mitigating concerns for near-wellbore freezing and enabling consideration of more aggressive pressure reduction. C1 [Boswell, Ray] Natl Energy Technol Lab, Pittsburgh, PA 15129 USA. [Schoderbek, David] Conoco Phillips, Anchorage, AK 99501 USA. [Collett, Timothy S.] US Geol Survey, Denver, CO 80225 USA. [Ohtsuki, Satoshi] Japan Oil Gas & Met Natl Corp, Chiba 2610025, Japan. [White, Mark] Pacific Northwest Natl Lab, Richland, WA 99354 USA. [Anderson, Brian J.] West Virginia Univ, Morgantown, WV 26506 USA. [Schoderbek, David] BP Amer, Houston, TX USA. EM ray.boswell@netl.doe.gov FU U.S. Department of Energy, National Energy Technology Laboratory; Japan Oil, Gas and Metals National Corporation through support of the Ministry of Economy, Trade and Industry; Department of Energy, Office of Science, Basic Energy Sciences; ConocoPhillips Alaska, Inc. FX The authors wish to acknowledge those many members of the ConocoPhillips team that designed and implemented the Ignik Sikumi field project. Funding for the project was provided by the U.S. Department of Energy, National Energy Technology Laboratory; The Japan Oil, Gas and Metals National Corporation through support of the Ministry of Economy, Trade and Industry; the Department of Energy, Office of Science, Basic Energy Sciences; and ConocoPhillips Alaska, Inc. Any use of trade, firm, or product names is for descriptive purposes only and does not imply endorsement by the U.S. Government. NR 41 TC 1 Z9 1 U1 6 U2 6 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0887-0624 EI 1520-5029 J9 ENERG FUEL JI Energy Fuels PD JAN PY 2017 VL 31 IS 1 BP 140 EP 153 DI 10.1021/acs.energyfuels.6b01909 PG 14 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA EI5SB UT WOS:000392553800012 ER PT J AU Garitte, B Shao, H Wang, XR Nguyen, TS Li, Z Rutqvist, J Birkholzer, J Wang, WQ Kolditz, O Pan, PZ Feng, XT Lee, C Graupner, BJ Maekawa, K Manepally, C Dasgupta, B Stothoff, S Ofoegbu, G Fedors, R Barnichon, JD AF Garitte, B. Shao, H. Wang, X. R. Nguyen, T. S. Li, Z. Rutqvist, J. Birkholzer, J. Wang, W. Q. Kolditz, O. Pan, P. Z. Feng, X. T. Lee, C. Graupner, B. J. Maekawa, K. Manepally, C. Dasgupta, B. Stothoff, S. Ofoegbu, G. Fedors, R. Barnichon, J. D. TI Evaluation of the predictive capability of coupled thermo-hydro-mechanical models for a heated bentonite/clay system (HE-E) in the Mont Terri Rock Laboratory SO Environmental Earth Sciences LA English DT Article DE Mont Terri; Clay rock; Bentonite; Heater experiment; Coupled THM processes; DECOVALEX ID THM PROCESSES; REPOSITORY; BEHAVIOR AB Process understanding and parameter identification using numerical methods based on experimental findings are key aspects of the international cooperative project DECOVALEX (DEvelopment of COupled models and their VALidation against Experiments http://www.decovalex.org). Comparing the long-term predictions from numerical models against experimental results increases confidence in the site selection and site evaluation process for a radioactive waste repository in deep geological formations. In the present phase of the project, DECOVALEX2015, eight research teams have developed and applied models for simulating the HE-E in situ heater experiment in the Opalinus Clay in the Mont Terri Rock Laboratory in Switzerland. The modelling task was divided into two study stages, related to prediction and interpretation of the experiment. A blind prediction of the HE-E experiment was performed based on calibrated parameter values for both the Opalinus Clay, which were derived from the modelling of another in situ experiment (HE-D experiment in the Mont Terri Rock Laboratory), and calibrated parameters for MX80 granular bentonite and a sand/bentonite mixture, which were derived from modelling of laboratory column tests. After publication of the HE-E experimental data, additional functions for coupled processes were analysed and considered in the different models. Moreover, parameter values were varied to interpret the measured temperature, relative humidity and pore pressure evolution. Generally, the temperature field can be well reproduced and is mainly controlled by thermal conductivity in the heat conduction process; the thermal conductivities of buffer materials and Opalinus Clay strongly depend on the degree of water saturation. The distribution of relative humidity is acceptable as it is reproduced by using both the Richards' flow model and the multiphase flow model. Important here is to consider the vapour diffusion process. The analysis of the predictive and interpretative modelling confirms that the main processes in the system have been understood at least for the short-term experimental duration and captured using the models developed and associated parameters with respect to the thermal and hydraulic aspects in the high-level nuclear waste disposal in clay formations. The additional experimental results will help to increase confidence in the THM models and in process understanding. C1 [Garitte, B.] Natl Cooperat Disposal Radioact Waste NAGRA, Wettingen, Switzerland. [Shao, H.; Wang, X. R.] Fed Inst Geosci & Nat Resources BGR, Hannover, NH, Germany. [Nguyen, T. S.; Li, Z.] Canadian Nucl Safety Commiss CNSC, Ottawa, ON, Canada. [Rutqvist, J.; Birkholzer, J.] Lawrence Berkeley Natl Lab LBNL, Berkeley, CA USA. [Wang, W. Q.; Kolditz, O.] UFZ Helmholtz Ctr Environm Res, Leipzig, Germany. [Pan, P. Z.; Feng, X. T.] Chinese Acad Sci, Inst Rock & Soil Mech, State Key Lab Geomech & Geotech Engn, Wuhan, Peoples R China. [Lee, C.] Korea Atom Energy Res Inst KAERI, Daejeon, South Korea. [Graupner, B. J.] Swiss Fed Nucl Safety Inspectorate ENSI, Brugg, Switzerland. [Maekawa, K.] Japan Atom Energy Agcy JAEA, Tokyo, Japan. [Manepally, C.; Dasgupta, B.; Stothoff, S.; Ofoegbu, G.] Ctr Nucl Waste Regulatory Anal CNWRA, San Antonio, TX USA. [Fedors, R.] Nucl Regulatory Commiss NRC, Rockville, MD USA. [Barnichon, J. D.] Inst Radiol Protect & Nucl Safety IRSN, Fontenay Aux Roses, France. RP Shao, H (reprint author), Fed Inst Geosci & Nat Resources BGR, Hannover, NH, Germany. EM shao@bgr.de RI Birkholzer, Jens/C-6783-2011 OI Birkholzer, Jens/0000-0002-7989-1912 FU Funding Organisations of the DECOVALEX-project; National Natural Science Foundation of China [51322906, 41272349] FX The members of Task B1 express their thanks for the financial support provided by the Funding Organisations of the DECOVALEX-2015 project and for measured data from experiments supplied by the EU-PEBS project. CAS team's work was finically supported by National Natural Science Foundation of China (Nos. 51322906, 41272349). NR 38 TC 0 Z9 0 U1 6 U2 6 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1866-6280 EI 1866-6299 J9 ENVIRON EARTH SCI JI Environ. Earth Sci. PD JAN PY 2017 VL 76 IS 2 AR 64 DI 10.1007/s12665-016-6367-x PG 18 WC Environmental Sciences; Geosciences, Multidisciplinary; Water Resources SC Environmental Sciences & Ecology; Geology; Water Resources GA EJ2DZ UT WOS:000393021400006 ER PT J AU Huang, HT Barzyk, TM AF Huang, Hongtai Barzyk, Timothy M. TI Connecting the Dots: Linking Environmental Justice Indicators to Daily Dose Model Estimates SO INTERNATIONAL JOURNAL OF ENVIRONMENTAL RESEARCH AND PUBLIC HEALTH LA English DT Article DE environmental justice; risk assessment; multiple stressors; dose estimates ID CUMULATIVE RISK-ASSESSMENT; AIR TOXICS EXPOSURES; UNITED-STATES; NONCHEMICAL STRESSORS; SOCIAL VULNERABILITY; SCREENING METHOD; CANCER-RISK; POLLUTION; HEALTH; DISPARITIES AB Many different quantitative techniques have been developed to either assess Environmental Justice (EJ) issues or estimate exposure and dose for risk assessment. However, very few approaches have been applied to link EJ factors to exposure dose estimate and identify potential impacts of EJ factors on dose-related variables. The purpose of this study is to identify quantitative approaches that incorporate conventional risk assessment (RA) dose modeling and cumulative risk assessment (CRA) considerations of disproportionate environmental exposure. We apply the Average Daily Dose (ADD) model, which has been commonly used in RA, to better understand impacts of EJ indicators upon exposure dose estimates and dose-related variables, termed the Environmental-Justice-Average-Daily-Dose (EJ-ADD) approach. On the U.S. nationwide census tract-level, we defined and quantified two EJ indicators (poverty and race/ethnicity) using an EJ scoring method to examine their relation to census tract-level multi-chemical exposure dose estimates. Pollutant doses for each tract were calculated using the ADD model, and EJ scores were assigned to each tract based on poverty-or race-related population percentages. Single-and multiple-chemical ADD values were matched to the tract-level EJ scores to analyze disproportionate dose relationships and contributing EJ factors. We found that when both EJ indicators were examined simultaneously, ADD for all pollutants generally increased with larger EJ scores. To demonstrate the utility of using EJ-ADD on the local scale, we approximated ADD levels of lead via soil/dust ingestion for simulated communities with different EJ-related scenarios. The local-level simulation indicates a substantial difference in exposure-dose levels between wealthy and EJ communities. The application of the EJ-ADD approach can link EJ factors to exposure dose estimate and identify potential EJ impacts on dose-related variables. C1 [Huang, Hongtai] US EPA, ORISE, Natl Exposure Res Lab, 109 TW Alexander Dr, Res Triangle Pk, NC 27711 USA. [Huang, Hongtai; Barzyk, Timothy M.] US EPA, Natl Exposure Res Lab, 109 TW Alexander Dr, Res Triangle Pk, NC 27711 USA. EM Huang.Hongtai@epa.gov; Barzyk.Timothy@epa.gov FU Postdoctoral Research Program at the (National Exposure Research Laboratory, Research Triangle Park) FX This research was supported in part by an appointment to the Postdoctoral Research Program at the (National Exposure Research Laboratory, Research Triangle Park) administered by the Oak Ridge Institute for Science and Education through Interagency Agreement between the U.S. Department of Energy and the U.S. Environmental Protection Agency. We thank Jane Ellen Simmons for her comments and suggestion. NR 63 TC 0 Z9 0 U1 5 U2 5 PU MDPI AG PI BASEL PA ST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLAND SN 1660-4601 J9 INT J ENV RES PUB HE JI Int. J. Environ. Res. Public Health PD JAN PY 2017 VL 14 IS 1 AR 24 DI 10.3390/ijerph14010024 PG 15 WC Environmental Sciences; Public, Environmental & Occupational Health SC Environmental Sciences & Ecology; Public, Environmental & Occupational Health GA EI6AU UT WOS:000392578200024 ER PT J AU Odziomek, K Ushizima, D Oberbek, P Kurzydlowski, KJ Puzyn, T Haranczyk, M AF Odziomek, Katarzyna Ushizima, Daniela Oberbek, Przemyslaw Kurzydlowski, Krzysztof Jan Puzyn, Tomasz Haranczyk, Maciej TI Scanning electron microscopy image representativeness: morphological data on nanoparticles SO JOURNAL OF MICROSCOPY LA English DT Article DE Ceramics; nanoparticles; representativeness ID UHMWPE WEAR PARTICLES; QUANTITATIVE-ANALYSIS; FRACTAL DESCRIPTORS; ARTIFICIAL HIP; SHAPE; NANO; MICROGRAPHS; SIZE; NANOSTRUCTURES; CLASSIFICATION AB A sample of a nanomaterial contains a distribution of nanoparticles of various shapes and/or sizes. A scanning electron microscopy image of such a sample often captures only a fragment of the morphological variety present in the sample. In order to quantitatively analyse the sample using scanning electron microscope digital images, and, in particular, to derive numerical representations of the sample morphology, image content has to be assessed. In this work, we present a framework for extracting morphological information contained in scanning electron microscopy images using computer vision algorithms, and for converting them into numerical particle descriptors. We explore the concept of image representativeness and provide a set of protocols for selecting optimal scanning electron microscopy images as well as determining the smallest representative image set for each of the morphological features. We demonstrate the practical aspects of our methodology by investigating tricalcium phosphate, Ca-3(PO4)(2), and calcium hydroxyphosphate, Ca-5(PO4)(3)(OH), both naturally occurring minerals with a wide range of biomedical applications. Lay description A typical sample of a nanomaterial contains a distribution of nanoparticles of various shapes and/or sizes. A single scanning electron microscopy (SEM) image of such a sample often captures only a fragment of the sample, and therefore only a fragment of the morphological variety present in the sample. In order to obtain more complete information about the "true" sample morphology, one needs to asses the content of a series of SEM images. In our article, we present a framework for extracting morphological information contained in SEM images using computer vision algorithms, and for converting them into numerical particle descriptors representing the particle morphology. We then explore the concept of image representativeness and provide a set of protocols for selecting optimal SEM images as well as determining the smallest representative image set for each of the morphological features. We demonstrate the practical aspects of our methodology by investigating SEM images of a tricalcium phosphate sample, a naturally occurring mineral with a wide range of biomedical applications. C1 [Odziomek, Katarzyna; Puzyn, Tomasz] Univ Gdansk, Lab Environm Chemometr, Fac Chem, Gdansk, Poland. [Odziomek, Katarzyna; Ushizima, Daniela; Haranczyk, Maciej] Lawrence Berkeley Natl Lab, Computat Res Div, 1 Cyclotron Rd,Mail Stop 50F-1650, Berkeley, CA 94720 USA. [Oberbek, Przemyslaw; Kurzydlowski, Krzysztof Jan] Warsaw Univ Technol, Fac Mat Sci & Engn, Mat Design Div, Warsaw, Poland. EM mharanczyk@lbl.gov FU European Commission through the Marie Curie IRSES program; NanoBRIDGES project (FP7-PEOPLE-2011-IRSES) [295128]; Foundation for Polish Science (FOCUS Programme); European Union Seventh Framework Programme (FP7, NanoPUZZLES project) [30983720]; Center for Advanced Mathematics for Energy Research Applications (CAMERA); U.S. Department of Energy [DE-AC02-05CH11231] FX K.O. was supported by the European Commission through the Marie Curie IRSES program, NanoBRIDGES project (FP7-PEOPLE-2011-IRSES, Grant Agreement Number 295128) and by the Foundation for Polish Science (FOCUS Programme). T.P. was supported by European Union Seventh Framework Programme (FP7/2007-2013, NanoPUZZLES project Grant Agreement Number 30983720) and by the Foundation for Polish Science (FOCUS Programme). D.U. and M. H. were supported by the Center for Advanced Mathematics for Energy Research Applications (CAMERA), funded by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. This work was performed at the Lawrence Berkeley National Laboratory, which operated by the University of California for the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 57 TC 0 Z9 0 U1 5 U2 5 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0022-2720 EI 1365-2818 J9 J MICROSC-OXFORD JI J. Microsc.. PD JAN PY 2017 VL 265 IS 1 BP 34 EP 50 DI 10.1111/jmi.12461 PG 17 WC Microscopy SC Microscopy GA EI4TX UT WOS:000392487400005 PM 27571322 ER PT J AU Jin, QL Paunesku, T Lai, B Gleber, SC Chen, S Finney, L Vine, D Vogt, S Woloschak, G Jacobsen, C AF Jin, Qiaoling Paunesku, Tatjana Lai, Barry Gleber, Sophie-charlotte Chen, Si Finney, Lydia Vine, David Vogt, Stefan Woloschak, Gayle Jacobsen, Chris TI Preserving elemental content in adherent mammalian cells for analysis by synchrotron-based x-ray fluorescence microscopy SO JOURNAL OF MICROSCOPY LA English DT Article DE Biological; cryomicroscopy; specimen preparation; x-ray microanalysis; x-ray microscopy ID ELECTRON-PROBE MICROANALYSIS; TRACE-ELEMENTS; CELLULAR ULTRASTRUCTURE; FREEZE-SUBSTITUTION; SAMPLE PREPARATION; TRANSITION-METALS; ION LOCALIZATION; CALCIUM CONTENT; CULTURED-CELLS; CANCER-CELLS AB Trace metals play important roles in biological function, and x-ray fluorescence microscopy (XFM) provides a way to quantitatively image their distribution within cells. The faithfulness of these measurements is dependent on proper sample preparation. Using mouse embryonic fibroblast NIH/3T3 cells as an example, we compare various approaches to the preparation of adherent mammalian cells for XFM imaging under ambient temperature. Direct side-by-side comparison shows that plunge-freezing-based cryoimmobilization provides more faithful preservation than conventional chemical fixation for most biologically important elements including P, S, Cl, K, Fe, Cu, Zn and possibly Ca in adherent mammalian cells. Although cells rinsed with fresh media had a great deal of extracellular background signal for Cl and Ca, this approach maintained cells at the best possible physiological status before rapid freezing and it does not interfere with XFM analysis of other elements. If chemical fixation has to be chosen, the combination of 3% paraformaldehyde and 1.5 % glutaraldehyde preserves S, Fe, Cu and Zn better than either fixative alone. When chemically fixed cells were subjected to a variety of dehydration processes, air drying was proved to be more suitable than other drying methods such as graded ethanol dehydration and freeze drying. This first detailed comparison for x-ray fluorescence microscopy shows how detailed quantitative conclusions can be affected by the choice of cell preparation method. C1 [Jin, Qiaoling; Jacobsen, Chris] Weinberg Coll Arts & Sci, Dept Phys & Astron, Evanston, IL USA. [Paunesku, Tatjana; Woloschak, Gayle] Northwestern Univ, Dept Radiat Oncol, Chicago, IL 60611 USA. [Lai, Barry; Gleber, Sophie-charlotte; Chen, Si; Finney, Lydia; Vine, David; Vogt, Stefan; Jacobsen, Chris] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. EM cjacobsen@anl.gov RI Jacobsen, Chris/E-2827-2015 OI Jacobsen, Chris/0000-0001-8562-0353 FU National Institutes of Health [R01 GM104530]; US DOE [DE-AC02-06CH11357] FX We thank Junjing Deng, Young Pyo Hong, Reiner Bleher, and Eric Roth of Northwestern University for helpful discussions. We thank the National Institutes of Health for support under grant R01 GM104530. Use of the Advanced Photon Source, an Office of Science User Facility operated for the US Department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported by the US DOE under Contract DE-AC02-06CH11357. NR 85 TC 2 Z9 2 U1 3 U2 3 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0022-2720 EI 1365-2818 J9 J MICROSC-OXFORD JI J. Microsc.. PD JAN PY 2017 VL 265 IS 1 BP 81 EP 93 DI 10.1111/jmi.12466 PG 13 WC Microscopy SC Microscopy GA EI4TX UT WOS:000392487400009 PM 27580164 ER PT J AU Jiang, X Whalen, SA Darsell, JT Mathaudhu, SN Overman, NR AF Jiang, X. Whalen, S. A. Darsell, J. T. Mathaudhu, S. N. Overman, N. R. TI Friction consolidation of gas-atomized Fe-Si powders for soft magnetic applications SO MATERIALS CHARACTERIZATION LA English DT Article DE Fe-Si; Soft magnet; Friction consolidation; Coercivity; Microstructure ID TEXTURE; ALLOYS; STRESS; FILMS AB Soft magnetic materials are often limited in scalability due to conventional processes that do not retain beneficial microstructures, and their associated physical properties, during densification. In this work, friction consolidation (FC) has been studied to fabricate Fe Si soft magnetic materials from gas-atomized powder precursors. Fe Si powder is consolidated using variable pressure and tool rotation speed in an effort to evaluate this unique densification approach for potential improvements in magnetic properties. FC, due to the high shear deformation involved, is shown to result in uniform gradual grain structure refinement across the consolidated workpiece from the center nearest the tool to the edge. Magnetic properties along different orientations indicate little, if any, textural orientation in the refined grain structure. The effect of annealing on the magnetic properties is evaluated and shown to decrease coercivity. FC processing was able to retain the magnetization of the original gas-atomized powders but further process optimization is needed to reach the optimal coercivity for the soft magnetic materials applications. (C) 2016 Elsevier Inc All rights reserved. C1 [Jiang, X.; Whalen, S. A.; Darsell, J. T.; Mathaudhu, S. N.; Overman, N. R.] Pacific Northwest Natl Lab, Richland, WA 99352 USA. [Mathaudhu, S. N.] Univ Calif Riverside, Riverside, CA 92521 USA. RP Jiang, X (reprint author), 902 Battelle Blvd, Richland, WA 99352 USA. EM Xiujuan.jiang@pnnl.gov FU MS3 (Materials Synthesis and Simulation Across Scales) Initiative at Pacific Northwest National Laboratory, a multi-program national laboratory FX This research was supported by the MS3 (Materials Synthesis and Simulation Across Scales) Initiative at Pacific Northwest National Laboratory, a multi-program national laboratory operated by Battelle for the U.S. Department of Energy. NR 21 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1044-5803 EI 1873-4189 J9 MATER CHARACT JI Mater. Charact. PD JAN PY 2017 VL 123 BP 166 EP 172 DI 10.1016/j.matchar.2016.11.026 PG 7 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Materials Science, Characterization & Testing SC Materials Science; Metallurgy & Metallurgical Engineering GA EI7LD UT WOS:000392678400019 ER PT J AU Lo, J Olson, DG Murphy, SJL Tian, L Hon, S Lanahan, A Guss, AM Lynd, LR AF Lo, Jonathan Olson, Daniel G. Murphy, Sean Jean-Loup Tian, Liang Hon, Shuen Lanahan, Anthony Guss, Adam M. Lynd, Lee R. TI Engineering electron metabolism to increase ethanol production in Clostridium thermocellum SO METABOLIC ENGINEERING LA English DT Article DE Clostridium thermocellum; Ethanol ID YIELDS; GENE; CELLULASE; PROFILES; PATHWAYS; CULTURES; STRESS AB The NfnAB (NADH-dependent reduced ferredoxin: oxidoreductase) and Rnf (ion-translocating reduced ferredoxin: NAD(+) oxidoreductase) complexes are thought to catalyze electron transfer between reduced ferredoxin and NAD(P)(+). Efficient electron flux is critical for engineering fuel production pathways, but little is known about the relative importance of these enzymes in vivo. In this study we investigate the importance of the NfnAB and Rnf complexes in Clostridium thermocellum for growth on cellobiose and Avicel using gene deletion, enzyme assays, and fermentation product analysis. The NfnAB complex does not seem to play a major role in metabolism, since deletion of nfnAB genes had little effect on the distribution of fermentation products. By contrast, the Rnf complex appears to play an important role in ethanol formation. Deletion of rnf genes resulted in a decrease in ethanol formation. Overexpression of rnf genes resulted in an increase in ethanol production of about 30%, but only in strains where the hydG hydrogenase maturation gene was also deleted. C1 [Lo, Jonathan; Olson, Daniel G.; Murphy, Sean Jean-Loup; Tian, Liang; Hon, Shuen; Lanahan, Anthony; Lynd, Lee R.] Dartmouth Coll, Thayer Sch Engn, Hanover, NH 03755 USA. [Lo, Jonathan; Olson, Daniel G.; Murphy, Sean Jean-Loup; Tian, Liang; Hon, Shuen; Lanahan, Anthony; Guss, Adam M.; Lynd, Lee R.] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37830 USA. [Guss, Adam M.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37830 USA. EM Lee.R.Lynd@Dartmouth.edu FU Office of Biological and Environmental Research in the DOE Office of Science; Dartmouth College [4000115284]; U.S. Department of Energy [DE-AC05-00OR22725] FX We thank Johannes P. Van Dijken for his useful comments and discussions of metabolism. The BioEnergy Science Center is a U.S. Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. The manuscript has been authored by Dartmouth College under Sub-contract no. 4000115284 and Contract no. DE-AC05-00OR22725 with the U.S. Department of Energy. NR 35 TC 1 Z9 1 U1 3 U2 3 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1096-7176 EI 1096-7184 J9 METAB ENG JI Metab. Eng. PD JAN PY 2017 VL 39 BP 71 EP 79 DI 10.1016/j.ymben.2016.10.018 PG 9 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA EI5VU UT WOS:000392565200008 PM 27989806 ER PT J AU Olson, DG Horl, M Fuhrer, T Cui, JX Zhou, JL Maloney, MI Amador-Noguez, D Tian, L Sauer, U Lynd, LR AF Olson, Daniel G. Horl, Manuel Fuhrer, Tobias Cui, Jingxuan Zhou, Jilai Maloney, Marybeth I. Amador-Noguez, Daniel Tian, Liang Sauer, Uwe Lynd, Lee R. TI Glycolysis without pyruvate kinase in Clostridium thermocellum SO METABOLIC ENGINEERING LA English DT Article DE C-13 flux analysis; Pyruvate kinase; Malate shunt; Malic enzyme; Malate dehydrogenase; Oxaloacetate decarboxylase ID METABOLIC FLUX ANALYSIS; OXALOACETATE DECARBOXYLASE; PHOSPHATE DIKINASE; ENTAMOEBA-HISTOLYTICA; ETHANOL-PRODUCTION; FERMENTATION; ENZYME; YIELDS; PHOSPHOENOLPYRUVATE; PURIFICATION AB The metabolism of Clostridium thermocellum is notable in that it assimilates sugar via the EMP pathway but does not possess a pyruvate kinase enzyme. In the wild type organism, there are three proposed pathways for conversion of phosphoenolpyruvate (PEP) to pyruvate, which differ in their cofactor usage. One path uses pyruvate phosphate dikinase (PPDK), another pathway uses the combined activities of PEP carboxykinase (PEPCK) and oxaloacetate decarboxylase (ODC). Yet another pathway, the malate shunt, uses the combined activities of PEPCK, malate dehydrogenase and malic enzyme. First we showed that there is no flux through the ODC pathway by enzyme assay. Flux through the remaining two pathways (PPDK and malate shunt) was determined by dynamic C-13 labeling. In the wild-type strain, the malate shunt accounts for about 33 +/- 2% of the flux to pyruvate, with the remainder via the PPDK pathway. Deletion of the ppdk gene resulted in a redirection of all pyruvate flux through the malate shunt. This provides the first direct evidence of the in-vivo function of the malate shunt. C1 [Olson, Daniel G.; Cui, Jingxuan; Zhou, Jilai; Maloney, Marybeth I.; Tian, Liang; Lynd, Lee R.] Dartmouth Coll, Thayer Sch Engn, Hanover, NH 03755 USA. [Olson, Daniel G.; Cui, Jingxuan; Zhou, Jilai; Maloney, Marybeth I.; Tian, Liang; Lynd, Lee R.] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37830 USA. [Horl, Manuel; Fuhrer, Tobias; Sauer, Uwe] ETH, Inst Mol Syst Biol, Zurich, Switzerland. [Amador-Noguez, Daniel] Univ Wisconsin, Dept Bacteriol, Madison, WI 53706 USA. EM Daniel.G.Olson@Dartmouth.edu; Lee.R.Lynd@Dartmouth.edu FU Office of Biological and Environmental Research in the DOE Office of Science; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; U.S. Department of Energy [DE-AC05-00OR22725] FX The BioEnergy Science Center is a U.S. Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science.; The genomic resequencing work conducted by the U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility, is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.; Notice: This manuscript has been authored by Dartmouth College under Contract No. DE-AC05-00OR22725 with U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable worldwide license to publish or reproduce the published form of this manuscript or allow others to do so, for United States Government purposes. (End of Notice). NR 51 TC 0 Z9 0 U1 4 U2 4 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1096-7176 EI 1096-7184 J9 METAB ENG JI Metab. Eng. PD JAN PY 2017 VL 39 BP 169 EP 180 DI 10.1016/j.ymben.2016.11.011 PG 12 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA EI5VU UT WOS:000392565200018 PM 27914869 ER PT J AU He, L Xiu, Y Jones, JA Baidoo, EEK Keasling, JD Tang, YJJ Koffas, MAG AF He, Lian Xiu, Yu Jones, J. Andrew Baidoo, Edward E. K. Keasling, Jay D. Tang, Yinjie J. Koffas, Mattheos A. G. TI Deciphering flux adjustments of engineered E. coli cells during fermentation with changing growth conditions SO METABOLIC ENGINEERING LA English DT Article DE C-13-MFA; Channeling; Free metabolites; Promoter; Reflux; Tryptophan; Violacein ID BACILLUS-SUBTILIS METABOLISM; PENTOSE-PHOSPHATE PATHWAY; ESCHERICHIA-COLI; CORYNEBACTERIUM-GLUTAMICUM; CHROMOBACTERIUM-VIOLACEUM; SYNTHETIC BIOLOGY; CYCLE; PERTURBATIONS; ROBUSTNESS; FRAMEWORK AB Microbial fermentation conditions are dynamic, due to transcriptional induction, nutrient consumption, or changes to incubation conditions. In this study, C-13-metabolic flux analysis was used to characterize two violacein-producing E. coli strains with vastly different productivities, and to profile their metabolic adjustments resulting from external perturbations during fermentation. The two strains were first grown at 37 degrees C in stage 1, and then the temperature was transitioned to 20 degrees C in stage 2 for the optimal expression of the violacein synthesis pathway. After induction, violacein production was minimal in stage 3, but accelerated in stage 4 (early production phase) and 5 (late production phase) in the high producing strain, reaching a final concentration of 1.5 mmol/L. On the contrary, similar to 0.02 mmol/L of violacein was obtained from the low producing strain. To have a snapshot of the temporal metabolic changes in each stage, we performed C-13-MFA via isotopomer analysis of fast-turnover free metabolites. The results indicate strikingly stable flux ratios in the central metabolism throughout the early growth stages. In the late stages, however, the high producer rewired its flux distribution significantly, which featured an upregulated pentose phosphate pathway and TCA cycle, reflux from acetate utilization, negligible anabolic fluxes, and elevated maintenance loss, to compensate for nutrient depletion and drainage of some building blocks due to violacein overproduction. The low producer with stronger promoters shifted its relative fluxes in stage 5 by enhancing the flux through the TCA cycle and acetate overflow, while exhibiting a reduced biomass growth and a minimal flux towards violacein synthesis. Interestingly, the addition of the violacein precursor (tryptophan) in the medium inhibited high producer but enhanced low producer's productivity, leading to hypotheses of unknown pathway regulations (such as metabolite channeling). C1 [He, Lian; Tang, Yinjie J.] Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO 63130 USA. [Xiu, Yu; Jones, J. Andrew; Koffas, Mattheos A. G.] Rensselaer Polytech Inst, Dept Chem Engn, Ctr Biotechnol & Interdisciplinary Studies, Troy, NY 12180 USA. [Xiu, Yu] Beijing Univ Chem Technol, Coll Life Sci & Technol, Beijing, Peoples R China. [Jones, J. Andrew] Hamilton Coll, Dept Chem, Clinton, NY 13323 USA. [Baidoo, Edward E. K.; Keasling, Jay D.] Joint BioEnergy Inst, Emeryville, CA USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Keasling, Jay D.] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA USA. [Keasling, Jay D.] Univ Calif Berkeley, Calif Inst Quantitat Biosci QB3, Berkeley, CA 94720 USA. [Keasling, Jay D.] Tech Univ Denmark, Novo Nordisk Fdn Ctr Biosustainabil, Kogle Alle, DK-2970 Horsholm, Denmark. [Koffas, Mattheos A. G.] Rensselaer Polytech Inst, Dept Biol Sci, Troy, NY 12180 USA. RP Tang, YJJ (reprint author), Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO 63130 USA.; Koffas, MAG (reprint author), Rensselaer Polytech Inst, Dept Chem Engn, Ctr Biotechnol & Interdisciplinary Studies, Troy, NY 12180 USA.; Koffas, MAG (reprint author), Rensselaer Polytech Inst, Dept Biol Sci, Troy, NY 12180 USA. EM yinjie.tang@wustl.edu; koffam@rpi.edu FU National Science Foundation [MCB 1616619, DBI1356669, MCB 1448657]; US Department of Energy, Office of Science [DE-AC02-05CH11231]; US Department of Energy, Office of Biological and Environmental Research [DE-AC02-05CH11231] FX This project was funded by the National Science Foundation through Grants MCB 1616619 and DBI1356669 to YJT and MCB 1448657 to MK. The LC-MS work was performed at the Joint BioEnergy Institute supported by the US Department of Energy, Office of Science, and Office of Biological and Environmental Research, through Contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the US Department of Energy. NR 55 TC 0 Z9 0 U1 7 U2 7 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1096-7176 EI 1096-7184 J9 METAB ENG JI Metab. Eng. PD JAN PY 2017 VL 39 BP 247 EP 256 DI 10.1016/j.ymben.2016.12.008 PG 10 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA EI5VU UT WOS:000392565200026 PM 28017690 ER PT J AU Marshall, CR Marshall, CR Howrigan, DP Merico, D Thiruvahindrapuram, B Wu, WT Greer, DS Antaki, D Shetty, A Holmans, PA Pinto, D Gujral, M Brandler, WM Malhotra, D Wang, ZZ Fajarado, KVF Maile, MS Ripke, S Agartz, I Albus, M Alexander, M Amin, F Atkins, J Bacanu, SA Belliveau, RA Bergen, SE Ertalan, M Bevilacqua, E Bigdeli, TB Black, DW Bruggeman, R Buccola, NG Buckner, RL Bulik-Sullivan, B Byerley, W Cahn, W Cai, GQ Cairns, MJ Campion, D Cantor, RM Carr, VJ Carrera, N Catts, SV Chambert, KD Cheng, W Cloninger, CR Cohen, D Cormican, P Craddock, N Crespo-Facorro, B Crowley, JJ Curtis, D Davidson, M Davis, KL Degenhardt, F Del Favero, J DeLisi, LE Dikeos, D Dinan, T Djurovic, S Donohoe, G Drapeau, E Duan, J Dudbridge, F Eichhammer, P Eriksson, J Escott-Price, V Essioux, L Fanous, AH Farh, KH Farrell, MS Frank, J Franke, L Freedman, R Freimer, NB Friedman, JI Forstner, AJ Fromer, M Genovese, G Georgieva, L Gershon, ES Giegling, I Giusti-Rodriguez, P Godard, S Goldstein, JI Gratten, J de Haan, L Hamshere, ML Hansen, M Hansen, T Haroutunian, V Hartmann, AM Henskens, FA Herms, S Hirschhorn, JN Hoffinann, P Hofman, A Huang, H Ikeda, M Joa, I Kahler, AK Kahn, RS Kalaydjieva, L Karjalainen, J Kavanagh, D Keller, MC Kelly, BJ Kennedy, JL Kim, Y Knowles, JA Konte, B Laurent, C Lee, P Lee, SH Legge, SE Lerer, B Levy, DL Liang, KY Lieberman, J Lonnqvist, J Loughland, CM Magnusson, PKE Maher, BS Maier, W Mallet, J Mattheisen, M Mattingsdal, M McCarley, RW McDonald, C McIntosh, AM Meier, S Meijer, CJ Melle, I Mesholam-Gately, RI Metspalu, A Michie, PT Milani, L Milanova, V Mokrab, Y Morris, DW Muller-Myhsok, B Murphy, KC Murray, RM Myin-Germeys, I Nenadic, I Nertney, DA Nestadt, G Nicodemus, KK Nisenbaum, L Nordin, A O'Callaghan, E O'Dushlaine, C Oh, SY Olincy, A Olsen, L O'Neill, FA Van Os, J Pantelis, C Papadimitriou, GN Parkhomenko, E Pato, MT Paunio, T Perkins, DO Pers, TH Pietilainen, O Pimm, J Pocklington, AJ Powell, J Price, A Pulver, AE Purcell, SM Quested, D Rasmussen, HB Reichenberg, A Reimers, MA Richards, AL Roffman, JL Roussos, P Ruderfer, DM Salomaa, V Sanders, AR Savitz, A Schall, U Schulze, TG Schwab, SG Scolnick, EM Scott, RJ Seidman, LJ Shi, JX Silverman, JM Smoller, JW Soderman, E Spencer, CCA Stahl, EA Strengman, E Strohmaier, J Stroup, TS Suvisaari, J Svrakic, DM Szatkiewicz, JP Thirumalai, S Tooney, PA Veijola, J Visscher, PM Waddington, J Walsh, D Webb, BT Weiser, M Wildenauer, DB Williams, NM Williams, S Witt, SH Wolen, AR Wormley, BK Wray, NR Wu, JQ Zai, CC Adolfsson, R Andreassen, OA Blackwood, DHR Bramon, E Buxbaum, JD Cichon, S Collier, DA Corvin, A Daly, MJ Darvasi, A Domenici, E Esko, T Gejman, PV Gill, M Gurling, H Hultman, CM Iwata, N Jablensky, AV Jonsson, EG Kendler, KS Kirov, G Knight, J Levinson, DF Li, QQS McCarroll, SA McQuillin, A Moran, JL Mowry, BJ Nothen, MM Ophoff, RA Owen, MJ Palotie, A Pato, CN Petryshen, TL Posthuma, D Rietschel, M Riley, BP Rujescu, D Sklar, P St Clair, D Walters, JTR Werge, T Siillivan, PF O'Donovan, MC Scherer, SW Neale, BM Sebat, J AF Marshall, Christian R. Marshall, Christian R. Howrigan, Daniel P. Merico, Daniele Thiruvahindrapuram, Bhooma Wu, Wenting Greer, Douglas S. Antaki, Danny Shetty, Aniket Holmans, Peter A. Pinto, Dalila Gujral, Madhusudan Brandler, William M. Malhotra, Dheeraj Wang, Zhouzhi Fajarado, Karin V. Fuentes Maile, Michelle S. Ripke, Stephan Agartz, Ingrid Albus, Margot Alexander, Madeline Amin, Farooq Atkins, Joshua Bacanu, Silviu A. Belliveau, Richard A., Jr. Bergen, Sarah E. Ertalan, Marcelo Bevilacqua, Elizabeth Bigdeli, Tim B. Black, Donald W. Bruggeman, Richard Buccola, Nancy G. Buckner, Randy L. Bulik-Sullivan, Brendan Byerley, William Cahn, Wiepke Cai, Guiqing Cairns, Murray J. Campion, Dominique Cantor, Rita M. Carr, Vaughan J. Carrera, Noa Catts, Stanley V. Chambert, Kimberley D. Cheng, Wei Cloninger, C. Robert Cohen, David Cormican, Paul Craddock, Nick Crespo-Facorro, Benedicto Crowley, James J. Curtis, David Davidson, Michael Davis, Kenneth L. Degenhardt, Franziska Del Favero, Jurgen DeLisi, Lynn E. Dikeos, Dimitris Dinan, Timothy Djurovic, Srdjan Donohoe, Gary Drapeau, Elodie Duan, Jubao Dudbridge, Frank Eichhammer, Peter Eriksson, Johan Escott-Price, Valentina Essioux, Laurent Fanous, Ayman H. Farh, Kai-How Farrell, Martilias S. Frank, Josef Franke, Lude Freedman, Robert Freimer, Nelson B. Friedman, Joseph I. Forstner, Andreas J. Fromer, Menachem Genovese, Giulio Georgieva, Lyudmila Gershon, Elliot S. Giegling, Ina Giusti-Rodriguez, Paola Godard, Stephanie Goldstein, Jacqueline I. Gratten, Jacob de Haan, Lieuwe Hamshere, Marian L. Hansen, Mark Hansen, Thomas Haroutunian, Vahram Hartmann, Annette M. Henskens, Frans A. Herms, Stefan Hirschhorn, Joel N. Hoffinann, Per Hofman, Andrea Huang, Hailiang Ikeda, Masashi Joa, Inge Kahler, Anna K. Kahn, Rene S. Kalaydjieva, Luba Karjalainen, Juha Kavanagh, David Keller, Matthew C. Kelly, Brian J. Kennedy, James L. Kim, Yunjung Knowles, James A. Konte, Bettina Laurent, Claudine Lee, Phil Lee, S. Hong Legge, Sophie E. Lerer, Bernard Levy, Deborah L. Liang, Kung-Yee Lieberman, Jeffrey Lonnqvist, Jouko Loughland, Carmel M. Magnusson, Patrik K. E. Maher, Brion S. Maier, Wolfgang Mallet, Jacques Mattheisen, Manuel Mattingsdal, Morten McCarley, Robert W. McDonald, Colm McIntosh, Andrew M. Meier, Sandra Meijer, Carin J. Melle, Ingrid Mesholam-Gately, Raquelle I. Metspalu, Andres Michie, Patricia T. Milani, Lili Milanova, Vihra Mokrab, Younes Morris, Derek W. Muller-Myhsok, Bertram Murphy, Kieran C. Murray, Robin M. Myin-Germeys, Inez Nenadic, Igor Nertney, Deborah A. Nestadt, Gerald Nicodemus, Kristin K. Nisenbaum, Laura Nordin, Annelie O'Callaghan, Eadbhard O'Dushlaine, Colm Oh, Sang-Yun Olincy, Ann Olsen, Line O'Neill, F. Anthony Van Os, Jim Pantelis, Christos Papadimitriou, George N. Parkhomenko, Elena Pato, Michele T. Paunio, Tiina Perkins, Diana O. Pers, Tune H. Pietilainen, Olli Pimm, Jonathan Pocklington, Andrew J. Powell, John Price, Alkes Pulver, Ann E. Purcell, Shaun M. Quested, Digby Rasmussen, Henrik B. Reichenberg, Abraham Reimers, Mark A. Richards, Alexander L. Roffman, Joshua L. Roussos, Panos Ruderfer, Douglas M. Salomaa, Veikko Sanders, Alan R. Savitz, Adam Schall, Ulrich Schulze, Thomas G. Schwab, Sibylle G. Scolnick, Edward M. Scott, Rodney J. Seidman, Larry J. Shi, Jianxin Silverman, Jeremy M. Smoller, Jordan W. Soderman, Erik Spencer, Chris C. A. Stahl, Eli A. Strengman, Eric Strohmaier, Jana Stroup, T. Scott Suvisaari, Jaana Svrakic, Dragan M. Szatkiewicz, Jin P. Thirumalai, Srinivas Tooney, Paul A. Veijola, Juha Visscher, Peter M. Waddington, John Walsh, Dermot Webb, Bradley T. Weiser, Mark Wildenauer, Dieter B. Williams, Nigel M. Williams, Stephanie Witt, Stephanie H. Wolen, Aaron R. Wormley, Brandon K. Wray, Naomi R. Wu, Jing Qin Zai, Clement C. Adolfsson, Rolf Andreassen, Ole A. Blackwood, Douglas H. R. Bramon, Elvira Buxbaum, Joseph D. Cichon, Sven Collier, David A. Corvin, Aiden Daly, Mark J. Darvasi, Ariel Domenici, Enrico Esko, Tonu Gejman, Pablo V. Gill, Michael Gurling, Hugh Hultman, Christina M. Iwata, Nakao Jablensky, Assen V. Jonsson, Erik G. Kendler, Kenneth S. Kirov, George Knight, Jo Levinson, Douglas F. Li, Qingqin S. McCarroll, Steven A. McQuillin, Andrew Moran, Jennifer L. Mowry, Bryan J. Nothen, Markus M. Ophoff, Roel A. Owen, Michael J. Palotie, Aarno Pato, Carlos N. Petryshen, Tracey L. Posthuma, Danielle Rietschel, Marcella Riley, Brien P. Rujescu, Dan Sklar, Pamela St Clair, David Walters, James T. R. Werge, Thomas Siillivan, Patrick F. O'Donovan, Michael C. Scherer, Stephen W. Neale, Benjamin M. Sebat, Jonathan CA CNV Schizophrenia Working Grp Psychosis Endophenotypes TI Contribution of copy number variants to schizophrenia from a genome-wide study of 41,321 subjects SO NATURE GENETICS LA English DT Article ID GENE; 16P11.2; AUTISM; RISK; CNVS; REARRANGEMENTS; DUPLICATIONS; PHENOTYPES; DISORDERS; MUTATIONS AB Copy number variants (CNVs) have been strongly implicated in the genetic etiology of schizophrenia (SCZ). However, genome-wide investigation of the contribution of CNV to risk has been hampered by limited sample sizes. We sought to address this obstacle by applying a centralized analysis pipeline to a SCZ cohort of 21,094 cases and 20,227 controls. A global enrichment of CNV burden was observed in cases (odds ratio (OR) = 1.11, P = 5.7 x 10(-15)), which persisted after excluding loci implicated in previous studies (OR = 1.07, P = 1.7 x 10(-6)). CNV burden was enriched for genes associated with synaptic function (OR = 1.68, P = 2.8 x 10(-11)) and neurobehavioral phenotypes in mouse (OR = 1.18, P = 7.3 x 10(-5)). Genome-wide significant evidence was obtained for eight loci, including 1q21.1, 2p16.3 (NRXN1), 3q29, 7q11.2, 15q13.3, distal 16p11.2, proximal 16p11.2 and 22q11.2. Suggestive support was found for eight additional candidate susceptibility and protective loci, which consisted predominantly of CNVs mediated by nonallelic homologous recombination. C1 [Marshall, Christian R.; Merico, Daniele; Thiruvahindrapuram, Bhooma; Wang, Zhouzhi; Scherer, Stephen W.] Hosp Sick Children, Ctr Appl Genom, Toronto, ON, Canada. [Marshall, Christian R.; Merico, Daniele; Thiruvahindrapuram, Bhooma; Wang, Zhouzhi; Scherer, Stephen W.] Hosp Sick Children, Program Genet & Genome Biol, Toronto, ON, Canada. [Howrigan, Daniel P.; Ripke, Stephan; Bulik-Sullivan, Brendan; Farh, Kai-How; Fromer, Menachem; Goldstein, Jacqueline I.; Huang, Hailiang; Lee, Phil; Daly, Mark J.; Palotie, Aarno; Neale, Benjamin M.] Massachusetts Gen Hosp, Analyt & Translat Genet Unit, Boston, MA 02114 USA. [Howrigan, Daniel P.; Ripke, Stephan; Belliveau, Richard A., Jr.; Bergen, Sarah E.; Bevilacqua, Elizabeth; Bulik-Sullivan, Brendan; Chambert, Kimberley D.; Fromer, Menachem; Genovese, Giulio; O'Dushlaine, Colm; Scolnick, Edward M.; Smoller, Jordan W.; Wolen, Aaron R.; Daly, Mark J.; McCarroll, Steven A.; Moran, Jennifer L.; Palotie, Aarno; Petryshen, Tracey L.; Neale, Benjamin M.] Broad Inst MIT & Harvard, Stanley Ctr Psychiat Res, Cambridge, MA USA. [Wu, Wenting; Greer, Douglas S.; Antaki, Danny; Shetty, Aniket; Gujral, Madhusudan; Brandler, William M.; Malhotra, Dheeraj; Fajarado, Karin V. Fuentes; Maile, Michelle S.; Palotie, Aarno; Sebat, Jonathan] Univ Calif San Diego, Beyster Ctr Psychiat Genom, La Jolla, CA 92093 USA. [Wu, Wenting; Greer, Douglas S.; Antaki, Danny; Shetty, Aniket; Gujral, Madhusudan; Brandler, William M.; Malhotra, Dheeraj; Fajarado, Karin V. Fuentes; Maile, Michelle S.; Palotie, Aarno; Sebat, Jonathan] Univ Calif San Diego, Dept Psychiat, La Jolla, CA 92093 USA. [Holmans, Peter A.; Carrera, Noa; Craddock, Nick; Escott-Price, Valentina; Georgieva, Lyudmila; Hamshere, Marian L.; Kavanagh, David; Legge, Sophie E.; Pocklington, Andrew J.; Richards, Alexander L.; Ruderfer, Douglas M.; Williams, Nigel M.; Kirov, George; Owen, Michael J.; Palotie, Aarno; Walters, James T. R.; O'Donovan, Michael C.] Cardiff Univ, Inst Psychol Med & Clin Neurosci, Sch Med, MRC Ctr Neuropsychiat Genet & Genom, Cardiff, S Glam, Wales. [Holmans, Peter A.; Craddock, Nick; Richards, Alexander L.; Owen, Michael J.; O'Donovan, Michael C.] Cardiff Univ, Natl Ctr Mental Hlth, Cardiff, S Glam, Wales. [Pinto, Dalila; Cai, Guiqing; Davis, Kenneth L.; Drapeau, Elodie; Friedman, Joseph I.; Haroutunian, Vahram; Parkhomenko, Elena; Reichenberg, Abraham; Silverman, Jeremy M.; Buxbaum, Joseph D.; Palotie, Aarno] Icahn Sch Med Mt Sinai, Dept Psychiat, New York, NY USA. [Pinto, Dalila] Icahn Sch Med Mt Sinai, Mindich Child Hlth & Dev Inst, Dept Genet & Genom Sci, Seaver Autism Ctr, New York, NY USA. [Malhotra, Dheeraj; Domenici, Enrico] F Hoffmann La Roche Ltd, Neurosci Discovery & Translat Area, Pharma Res & Early Dev, Basel, Switzerland. [Agartz, Ingrid; Djurovic, Srdjan; Mattingsdal, Morten; Melle, Ingrid; Andreassen, Ole A.; Jonsson, Erik G.] Univ Oslo, Inst Clin Med, KG Jebsen Ctr Psychosis Res, NORMENT, Oslo, Norway. [Agartz, Ingrid] Diakonhjemmet Hosp, Dept Psychiat, Oslo, Norway. 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[Bergen, Sarah E.; Kahler, Anna K.; Magnusson, Patrik K. E.; Hultman, Christina M.; Siillivan, Patrick F.] Karolinska Inst, Dept Med Epidemiol & Biostat, Stockholm, Sweden. [Ertalan, Marcelo; Hansen, Thomas; Olsen, Line; Rasmussen, Henrik B.; Werge, Thomas] Mental Hlth Serv Copenhagen, Inst Biol Psychiat, Mental Hlth Ctr Set, Copenhagen, Denmark. [Ertalan, Marcelo; Hansen, Thomas; Mattheisen, Manuel; Olsen, Line; Rasmussen, Henrik B.; Palotie, Aarno; Werge, Thomas] iPSYCH, Lundbeck Fdn Initiat Integrat Psychiat Res, Aaarhus, Denmark. [Black, Donald W.] Univ Iowa, Carver Coll Med, Dept Psychiat, Iowa City, IA USA. [Bruggeman, Richard] Univ Groningen, Univ Med Ctr Groningen, Dept Psychiat, Groningen, Netherlands. [Buccola, Nancy G.] Louisiana State Univ, Hlth Sci Ctr, Sch Nursing, New Orleans, LA USA. [Buckner, Randy L.] Harvard Univ, Ctr Brain Sci, Cambridge, MA 02138 USA. [Buckner, Randy L.; Roffman, Joshua L.] Massachusetts Gen Hosp, Dept Psychiat, Boston, MA 02114 USA. 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[Campion, Dominique; O'Neill, F. Anthony] Ctr Hosp Rouvray, Rouen, France. [Campion, Dominique; O'Neill, F. Anthony] INSERM U1079, Fac Med, Rouen, France. [Cantor, Rita M.; Ophoff, Roel A.] Univ Calif Los Angeles, David Geffen Sch Med, Dept Human Genet, Los Angeles, CA 90095 USA. [Carr, Vaughan J.] Univ New S Wales, Sch Psychiat, Sydney, NSW, Australia. [Catts, Stanley V.] Univ Queensland, Royal Brisbane & Womens Hosp, Dept Psychiat, Brisbane, Qld, Australia. [Cheng, Wei] Univ N Carolina, Dept Comp Sci, Chapel Hill, NC USA. [Cloninger, C. Robert; Svrakic, Dragan M.; Palotie, Aarno] Washington Univ, Dept Psychiat, St Louis, MO USA. [Cohen, David] Pierre & Marie Curie Fac Med, AP HP, Dept Child & Adolescent Psychiat, Paris, France. [Cohen, David] Inst Intelligent Syst & Robot, Paris, France. [Cormican, Paul; Donohoe, Gary; Morris, Derek W.; Corvin, Aiden; Gill, Michael] Trinity Coll Dublin, Dept Psychiat, Neuropsychiat Genet Res Grp, Dublin, Ireland. [Crespo-Facorro, Benedicto] Univ Cantabria, Univ Hosp Marques de Valdecilla, Inst Formac & Invest Marques de Valdecilla, Santander, Spain. [Crespo-Facorro, Benedicto] Ctr Invest Biomed Red Salud Mental, Madrid, Spain. [Crowley, James J.; Farrell, Martilias S.; Giusti-Rodriguez, Paola; Kim, Yunjung; Szatkiewicz, Jin P.; Williams, Stephanie; Palotie, Aarno; Siillivan, Patrick F.] Univ N Carolina, Dept Genet, Chapel Hill, NC USA. [Curtis, David] Queen Mary Univ London, Dept Psychol Med, London, England. [Curtis, David; Pimm, Jonathan; Gurling, Hugh; McQuillin, Andrew] UCL, Div Psychiat, Mol Psychiat Lab, London, England. [Davidson, Michael; Weiser, Mark] Sheba Med Ctr, Dept Psychiat, Tel Hashomer, Israel. [Degenhardt, Franziska; Forstner, Andreas J.; Herms, Stefan; Hoffinann, Per; Hofman, Andrea; Cichon, Sven; Nothen, Markus M.; Palotie, Aarno] Univ Bonn, Inst Human Genet, Bonn, Germany. [Degenhardt, Franziska; Forstner, Andreas J.; Herms, Stefan; Hoffinann, Per; Hofman, Andrea; Cichon, Sven; Nothen, Markus M.; Palotie, Aarno] Life & Brain Ctr, Dept Genom, Bonn, Germany. [Del Favero, Jurgen] Univ Antwerp, VIB Dept Mol Genet, Applied Mol Genom Unit, Antwerp, Belgium. [DeLisi, Lynn E.; McCarley, Robert W.] Virginia Boston Hlth Care Syst, Brockton, MA USA. [DeLisi, Lynn E.; Levy, Deborah L.; McCarley, Robert W.; Mesholam-Gately, Raquelle I.; Seidman, Larry J.; Palotie, Aarno; Petryshen, Tracey L.] Harvard Med Sch, Dept Psychiat, Boston, MA USA. [Dikeos, Dimitris; Papadimitriou, George N.] Univ Athens, Sch Med, Dept Psychiat 1, Athens, Greece. [Dinan, Timothy] Univ Coll Cork, Dept Psychiat, Cork, Ireland. [Djurovic, Srdjan] Oslo Univ Hosp, Dept Med Genet, Oslo, Norway. [Donohoe, Gary; Morris, Derek W.] Natl Univ Ireland Galway, Sch Psychol, Cognit Genet & Therapy Grp, Galway, Ireland. 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[Freimer, Nelson B.; Ophoff, Roel A.] Univ Calif Los Angeles, Semel Inst Neurosci & Human Behav, Ctr Neurobehav Genet, Los Angeles, CA 90024 USA. [Fromer, Menachem; Purcell, Shaun M.; Roussos, Panos; Ruderfer, Douglas M.; Stahl, Eli A.; Sklar, Pamela] Icahn Sch Med Mt Sinai, Dept Psychiat, Div Psychiat Genom, New York, NY 10029 USA. [Fromer, Menachem; Lee, Phil; Smoller, Jordan W.; Palotie, Aarno; Neale, Benjamin M.] Massachusetts Gen Hosp, Psychiat & Neurodev Genet Unit, Boston, MA USA. [Gershon, Elliot S.] Univ Chicago, Dept Human Genet, Chicago, IL 60637 USA. [Giegling, Ina; Hartmann, Annette M.; Konte, Bettina; Rujescu, Dan] Univ Halle, Dept Psychiat, Halle, Germany. [Giegling, Ina; Rujescu, Dan] Univ Munich, Dept Psychiat, Munich, Germany. [Godard, Stephanie] Hop La Pitie Salpetriere, Inst Myol, INSERM, Dept Human & Mol Genet, Paris, France. [Goldstein, Jacqueline I.; Hirschhorn, Joel N.; Huang, Hailiang; Pers, Tune H.; Price, Alkes; Stahl, Eli A.; Daly, Mark J.; Esko, Tonu; Palotie, Aarno; Neale, Benjamin M.] Broad Inst MIT & Harvard, Med & Populat Genet Program, Cambridge, MA USA. [Gratten, Jacob; Lee, S. Hong; Visscher, Peter M.; Wray, Naomi R.; Mowry, Bryan J.] Univ Queensland, Queensland Brain Inst, Brisbane, Qld, Australia. [de Haan, Lieuwe; Meijer, Carin J.] Univ Amsterdam, Acad Med Ctr, Dept Psychiat, Amsterdam, Netherlands. [Hansen, Mark] Illumina Inc, La Jolla, CA USA. [Haroutunian, Vahram] JJ Peters Virginia Med Ctr, Bronx, NY USA. [Haroutunian, Vahram; Reichenberg, Abraham; Wolen, Aaron R.; Buxbaum, Joseph D.; Palotie, Aarno; Sklar, Pamela] Icahn Sch Med Mt Sinai, Friedman Brain Inst, New York, NY 10029 USA. [Henskens, Frans A.] Univ Newcastle, Sch Elect Engn & Comp Sci, Newcastle, NSW, Australia. [Herms, Stefan; Hoffinann, Per; Cichon, Sven; Palotie, Aarno] Univ Basel, Dept Biomed, Div Med Genet, Basel, Switzerland. [Hirschhorn, Joel N.; Esko, Tonu; McCarroll, Steven A.] Harvard Med Sch, Dept Genet, Boston, MA USA. [Hirschhorn, Joel N.; Pers, Tune H.; Esko, Tonu] Boston Childrens Hosp, Div Endocrinol, Boston, MA USA. [Hirschhorn, Joel N.; Pers, Tune H.; Esko, Tonu; Palotie, Aarno] Boston Childrens Hosp, Ctr Basic & Translat Obes Res, Boston, MA USA. [Ikeda, Masashi; Iwata, Nakao] Fujita Hlth Univ, Dept Psychiat, Sch Med, Toyoake, Aichi, Japan. [Joa, Inge] Stavanger Univ Hosp, Dept Psychiat, Reg Ctr Clin Res Psychosis, Stavanger, Norway. [Kalaydjieva, Luba] Univ Western Australia, Med Res Ctr, Perth, WA, Australia. [Kalaydjieva, Luba; Jablensky, Assen V.] Univ Western Australia, Perkins Inst Med Res, Perth, WA, Australia. [Keller, Matthew C.] Univ Colorado, Dept Psychol, Boulder, CO USA. 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[Pantelis, Christos] Univ Melbourne, Melbourne Neuropsychiat Ctr, Melbourne, Vic, Australia. [Pantelis, Christos] Melbourne Hlth, Melbourne, Vic, Australia. [Paunio, Tiina; Pietilainen, Olli] Natl Inst Hlth & Welf, Publ Hlth Genom Unit, Helsinki, Finland. [Perkins, Diana O.; Siillivan, Patrick F.] Univ N Carolina, Dept Psychiat, Chapel Hill, NC USA. [Pers, Tune H.] Tech Univ Denmark, Dept Syst Biol, Ctr Biol Sequence Anal, Kongens, Denmark. [Pietilainen, Olli] Univ Helsinki, Inst Mol Med Finland, FIMM, Helsinki, Finland. [Price, Alkes] Harvard Sch Publ Hlth, Dept Epidemiol, Boston, MA USA. [Quested, Digby] Univ Oxford, Dept Psychiat, Oxford, England. [Roussos, Panos; Sklar, Pamela] Icahn Sch Med Mt Sinai, Inst Multiscale Biol, New York, NY USA. [Savitz, Adam; Li, Qingqin S.] Janssen Res & Dev, Neurosci Therapeut Area, Raritan, NJ USA. [Schulze, Thomas G.] Univ Gottingen, Dept Psychiat & Psychotherapy, Gottingen, Germany. [Schwab, Sibylle G.] Univ Erlangen Nurnberg, Psychiat & Psychotherapy Clin, Erlangen, Germany. [Scott, Rodney J.] Hunter New England Hlth Serv, Newcastle, NSW, Australia. [Shi, Jianxin] NCI, Div Canc Epidemiol & Genet, Bethesda, MD 20892 USA. [Silverman, Jeremy M.] Bronx Vet Affairs Med Ctr, Res & Dev, New York, NY USA. [Spencer, Chris C. A.] Wellcome Trust Ctr Human Genet, Oxford, England. [Strengman, Eric] Univ Med Ctr Utrecht, Dept Med Genet, Utrecht, Netherlands. [Thirumalai, Srinivas] Berkshire Healthcare NHS Fdn Trust, Bracknell, Berks, England. [Veijola, Juha] Univ Oulu, Dept Psychiat, Oulu, Finland. [Veijola, Juha] Univ Hosp Oulu, Dept Psychiat, Oulu, Finland. [Waddington, John] Royal Coll Surgeons Ireland, Mol & Cellular Therapeut, Dublin, Ireland. [Walsh, Dermot] Hlth Res Board, Dublin, Ireland. [Wildenauer, Dieter B.; Jablensky, Assen V.] Univ Western Australia, Sch Psychiat & Clin Neurosci, Perth, WA, Australia. [Bramon, Elvira] UCL, Div Psychiat, London, England. [Buxbaum, Joseph D.] Icahn Sch Med Mt Sinai, Dept Neurosci, New York, NY USA. [Cichon, Sven] Res Ctr Juelich, Inst Neurosci & Med INM 1, Julich, Germany. [Collier, David A.] Kings Coll London, Inst Psychiat, Social Genet & Dev Psychiat Ctr, London, England. [Darvasi, Ariel] Hebrew Univ Jerusalem, Dept Genet, Jerusalem, Israel. [Domenici, Enrico] Univ Trento, Ctr Integrat Biol, Trento, Italy. [Jablensky, Assen V.] Univ Western Australia, Sch Psychiat & Clin Neurosci, Ctr Clin Res Neuropsychiat, Perth, WA, Australia. [Petryshen, Tracey L.] Massachusetts Gen Hosp, Ctr Human Genet Res, Boston, MA 02114 USA. [Posthuma, Danielle] Vrije Univ Amsterdam, Ctr Neurogen & Cognit Res, Dept Funct Genom, Neurosci Campus Amsterdam, Amsterdam, Netherlands. [Posthuma, Danielle] Vrije Univ Amsterdam, Med Ctr Amsterdam, Dept Complex Trait Genet, Neurosci Campus Amsterdam, Amsterdam, Netherlands. [Posthuma, Danielle] Erasmus Univ, Dept Child & Adolescent Psychiat, Med Ctr, Rotterdam, Netherlands. [St Clair, David] Univ Aberdeen, Inst Med Sci, Aberdeen, Scotland. [Palotie, Aarno; Werge, Thomas] Univ Copenhagen, Dept Clin Med, Copenhagen, Denmark. [Scherer, Stephen W.] Univ Toronto, Dept Mol Genet, Toronto, ON, Canada. [Scherer, Stephen W.] Univ Toronto, McLaughlin Ctr, Toronto, ON, Canada. [Sebat, Jonathan] Univ Calif San Diego, Dept Cellular & Mol Med, San Diego, CA 92103 USA. RI Scherer, Stephen /B-3785-2013; Pantelis, Christos/H-7722-2014; Powell, John/G-4412-2011; OI Scherer, Stephen /0000-0002-8326-1999; Visscher, Peter/0000-0002-2143-8760; Dinan, Timothy/0000-0002-2316-7220; McIntosh, Andrew/0000-0002-0198-4588; Knight, Joanne/0000-0002-7148-1660; Pantelis, Christos/0000-0002-9565-0238; Powell, John/0000-0001-6124-439X; Jonsson, Erik/0000-0001-8368-6332; Webb, Bradley/0000-0002-0576-5366; Domenici, Enrico/0000-0001-7436-6919; murray, robin/0000-0003-0829-0519; Adolfsson, Rolf/0000-0001-9785-8473 FU US National Institute of Mental Health (NIMH) [U01 MH094421] FX Core funding for the Psychiatric Genomics Consortium is from the US National Institute of Mental Health (NIMH, U01 MH094421). We thank T. Lehner, A. Addington and G. Senthil (NIMH). The work of the contributing groups was supported by numerous grants from governmental and charitable bodies as well as philanthropic donation. Details are provided in the Supplementary Note. NR 36 TC 0 Z9 0 U1 6 U2 6 PU NATURE PUBLISHING GROUP PI NEW YORK PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA SN 1061-4036 EI 1546-1718 J9 NAT GENET JI Nature Genet. PD JAN PY 2017 VL 49 IS 1 BP 27 EP 35 DI 10.1038/ng.3725 PG 9 WC Genetics & Heredity SC Genetics & Heredity GA EG3WY UT WOS:000390976600008 ER PT J AU Heifetz, A Vilim, R AF Heifetz, Alexander Vilim, Richard TI Eigendecomposition model of resistance temperature detector with applications to S-CO2 cycle sensing SO NUCLEAR ENGINEERING AND DESIGN LA English DT Article DE Eigendecomposition; Thermal hydraulics; Resistance temperature detector; Super-critical carbon dioxide ID EQUATION AB Super-critical carbon dioxide (S-CO2) is a promising thermodynamic cycle for advanced nuclear reactors and solar energy conversion applications. Dynamic control of the proposed recompression S-CO2 cycle is accomplished with input from resistance temperature detector (RTD) measurements of the process fluid. One of the challenges in practical implementation of S-CO2 cycle is high corrosion rate of component and sensor materials. In this paper, we develop a mathematical model of RTD sensing using eigendecomposition model of radial heat transfer in a layered long cylinder. We show that the value of RTD time constant primarily depends on the rate of heat transfer from the fluid to the outer wall of RTD. We also show that for typical material properties, RTD time constant can be calculated as the sum of reciprocal eigen-values of the heat transfer matrix. Using the computational model and a set of RTD and CO2 fluid thermophysical parameter values, we calculate the value of time constant of thermowell-mounted RTD sensor at the hot side of the precooler in the S-CO2 cycle. The eigendecomposition model of RTD will be used in future studies to model sensor degradation and its impact on control of S-CO2. (C) 2016 Elsevier B.V. All rights reserved. C1 [Heifetz, Alexander; Vilim, Richard] Argonne Natl Lab, Nucl Engn Div, 9700 South Cass Ave, Argonne, IL 60439 USA. EM aheifetz@anl.gov FU US Department of Energy (DOE); Office of Nuclear Energy (NE) Nuclear Energy Enabling Technology (NEET); Advanced Reactor Concepts (ARC) programs FX This work was supported by funds from the US Department of Energy (DOE), Office of Nuclear Energy (NE) Nuclear Energy Enabling Technology (NEET) and Advanced Reactor Concepts (ARC) programs. NR 18 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0029-5493 EI 1872-759X J9 NUCL ENG DES JI Nucl. Eng. Des. PD JAN PY 2017 VL 311 BP 60 EP 68 DI 10.1016/j.nucengdes.2016.11.015 PG 9 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EI7MV UT WOS:000392683100008 ER PT J AU Kanchanavatee, N Janoschek, M Huang, K White, BD Riseborough, PS Balatsky, AV Maple, MB AF Kanchanavatee, N. Janoschek, M. Huang, K. White, B. D. Riseborough, P. S. Balatsky, A. V. Maple, M. B. TI Emergence of higher order rotational symmetry in the hidden order phase of URu2Si2 SO PHILOSOPHICAL MAGAZINE LA English DT Article DE Hidden order; rotational symmetry; heavy-fermion metals ID ELECTRON SUPERCONDUCTOR URU2SI2; MAGNETIC EXCITATIONS; FERMI-SURFACE; TRANSITION; LATTICE; SYSTEM; STATE AB Electrical resistivity measurements were performed as functions of temperature, magnetic field, and angle theta between the magnetic field and the c-axis of a URu2Si2 single crystal. The resistivity exhibits a two-fold oscillation as a function of theta at high temperatures, which undergoes a 180 degrees-phase shift (sign change) with decreasing temperature at around 35 K. The hidden order transition is manifested as a minimum in the magnetoresistance and amplitude of the two-fold oscillation. Interestingly, the resistivity also showed four-fold, six-fold, and eight-fold symmetries at the hidden order transition. These higher order symmetries were also detected at low temperatures, which could be a sign of the formation of another pseudogap phase above the superconducting transition, consistent with recent evidence for a pseudogap from point-contact spectroscopy measurements and NMR. Measurements of the magnetisation of single crystalline URu2Si2 with the magnetic field applied parallel and perpendicular to the crystallographic c-axis revealed regions with linear temperature dependencies between the hidden order transition temperature and about 25 K. This T-linear behaviour of the magnetisation may be associated with the formation of a precursor phase or 'pseudogap' in the density of states in the vicinity of 30-35 K. C1 [Kanchanavatee, N.; White, B. D.; Maple, M. B.] Univ Calif San Diego, Dept Phys, La Jolla, CA 92093 USA. [Kanchanavatee, N.; Huang, K.; White, B. D.; Maple, M. B.] Univ Calif San Diego, Ctr Adv Nanosci, San Diego, CA 92103 USA. [Janoschek, M.] Los Alamos Natl Lab, Condensed Matter & Magnet Sci Grp, Los Alamos, NM USA. [Huang, K.; Maple, M. B.] Univ Calif San Diego, Mat Sci & Engn Program, San Diego, CA 92103 USA. [Riseborough, P. S.] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA. [Balatsky, A. V.] Los Alamos Natl Lab, Inst Mat Sci, Los Alamos, NM USA. [Balatsky, A. V.] Nord Inst Theoret Phys NORDITA, Ctr Quantum Mat, Stockholm, Sweden. EM mbmaple@ucsd.edu FU US Department of Energy (DOE), Office of Basic Energy Sciences (BES), Division of Materials Sciences and Engineering [DE-FG02-04-ER46105]; National Science Foundation [DMR 1206553]; US DOE BES [DE-FG02-84-ER45872, E304] FX Research at UCSD was supported by the US Department of Energy (DOE), Office of Basic Energy Sciences (BES), Division of Materials Sciences and Engineering, [grant number DE-FG02-04-ER46105] (sample synthesis and physical properties measurements) and the National Science Foundation [grant number DMR 1206553] (low temperature measurements), while the research at TU was funded by US DOE BES [grant number DE-FG02-84-ER45872]. A. V. Balatsky was supported by US DOE BES E304, ERC DM and KAW. Work at Los Alamos National Laboratory (LANL) was performed under the auspices of the US DOE, OBES, Division of Materials Sciences and Engineering. NR 37 TC 0 Z9 0 U1 2 U2 2 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 1478-6435 EI 1478-6443 J9 PHILOS MAG JI Philos. Mag. PY 2017 VL 97 IS 2 BP 144 EP 154 DI 10.1080/14786435.2016.1235294 PN A PG 11 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA EI6HS UT WOS:000392596700005 ER PT J AU Malik, MA Schoenbach, KH Abdel-Fattah, TM Heller, R Jiang, CQ AF Malik, Muhammad Arif Schoenbach, Karl H. Abdel-Fattah, Tarek M. Heller, Richard Jiang, Chunqi TI Low Cost Compact Nanosecond Pulsed Plasma System for Environmental and Biomedical Applications SO PLASMA CHEMISTRY AND PLASMA PROCESSING LA English DT Article DE Cockcroft-Walton voltage multiplier; Nanosecond pulsed power; Non-thermal plasma; Ozone synthesis; Energy efficiency ID DIELECTRIC BARRIER DISCHARGE; OZONE SYNTHESIS PROCESS; DC-DC CONVERTER; NONTHERMAL PLASMA; ELECTRICAL DISCHARGES; WATER-PURIFICATION; POLLUTION-CONTROL; ENERGY-EFFICIENT; POWER TECHNOLOGY; CORONA DISCHARGE AB Nanosecond pulsed non-thermal atmospheric-pressure plasmas are promising for numerous applications including air and water purification, ozone synthesis, surface sterilization, material processing, and biomedical care. However, the high cost of the nanosecond pulsed power sources has hindered adaptation of the plasma-based technologies for clinical and industrial use. This paper presents a low cost (< 100US$) nanosecond pulsed plasma system that consists of a Cockcroft-Walton high voltage charging circuit, a compact nanosecond pulse generator using a spark gap as switch, and a plasma reactor. The nanosecond pulse power source requires only a 12 V DC input, hence is battery operable. Through the optimization of the experimental parameters, pulses with a peak voltage > 10 kV, a 3 ns rise time (10 to 90 %), and a 10 ns pulse duration (full width at half maximum) at a pulse repetition rate of up to 500 Hz were achieved in the present study. It has been successfully tested to power three different plasma reactors to form pulsed corona discharges, dielectric barrier discharges, and sliding discharges. The energy efficiency of such a nanosecond pulsed sliding discharge system was assessed in the context of ozone synthesis using air or oxygen as the feed gas, and was found comparable to a previously reported non-thermal plasma system that used commercial high voltage pulsed power sources. This study demonstrated that this low-cost nanosecond pulsed power source can prove to be an energy efficient and simple supply to drive various non-thermal atmospheric-pressure plasma reactors for environmental, medical and other applications. C1 [Malik, Muhammad Arif; Schoenbach, Karl H.; Heller, Richard; Jiang, Chunqi] Old Dominion Univ, Frank Reidy Res Ctr Bioelect, 4211 Monarch Way,Suite 300, Norfolk, VA 23508 USA. [Abdel-Fattah, Tarek M.] Christopher Newport Univ, Dept Mol Biol & Chem, Newport News, VA 23606 USA. [Abdel-Fattah, Tarek M.] Thomas Jefferson Natl Accelerator Facil, Appl Res Ctr, Newport News, VA USA. [Heller, Richard] Old Dominion Univ, Coll Hlth Sci, Sch Med Diagnost & Translat Sci, Norfolk, VA USA. [Jiang, Chunqi] Old Dominion Univ, Dept Elect & Comp Engn, Norfolk, VA 23529 USA. RP Malik, MA (reprint author), Old Dominion Univ, Frank Reidy Res Ctr Bioelect, 4211 Monarch Way,Suite 300, Norfolk, VA 23508 USA. EM mmalik@odu.edu NR 79 TC 0 Z9 0 U1 14 U2 14 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0272-4324 EI 1572-8986 J9 PLASMA CHEM PLASMA P JI Plasma Chem. Plasma Process. PD JAN PY 2017 VL 37 IS 1 BP 59 EP 76 DI 10.1007/s11090-016-9747-9 PG 18 WC Engineering, Chemical; Physics, Applied; Physics, Fluids & Plasmas SC Engineering; Physics GA EJ2PX UT WOS:000393053800005 ER PT J AU Pires, AL Belo, JH Gomes, IT Hadimani, RL Schlagel, DL Lograsso, TA Jiles, DC Lopes, AML Araujo, JP Pereira, AM AF Pires, A. L. Belo, J. H. Gomes, I. T. Hadimani, R. L. Schlagel, D. L. Lograsso, T. A. Jiles, D. C. Lopes, A. M. L. Araujo, J. P. Pereira, A. M. TI Suppression of magnetostructural transition on GdSiGe thin film after thermal cyclings SO THIN SOLID FILMS LA English DT Article DE Thermal cycling; Magnetocaloric effect; Thin films; Microstructure ID MAGNETOCALORIC MATERIALS; TEMPERATURE; GD5SI2GE2; BEHAVIOR; GD-5(SI0.1GE0.9)(4); REFRIGERATION; HYSTERESIS; COMPOUND; SYSTEM; BULK AB The influence of thermal cycling on the microstructure, magnetic phase transition and magnetic entropy change of a Gd5Si1.3Ge2.7 thin film up to 1000 cycles is investigated. The authors found that after 1000 cycles a strong reduction of the crystallographic phase responsible for the magnetostructural transition (Orthorhombic II phase) occurs. This is attributed to chemical disorder, caused by the large number of expansion/compression cycles that the Orthorhombic II phase undergoes across the magnetostructural transition. The suppression of the magnetostructural transition corresponds to a drastic decrease of the thin film magnetic entropy change. These results reveal the importance of studying the thermal/magnetic cycles influence on magnetostructural transitions as they can damage a real-life device. (C) 2016 Elsevier B.V. All rights reserved. C1 [Pires, A. L.; Belo, J. H.; Gomes, I. T.; Lopes, A. M. L.; Araujo, J. P.; Pereira, A. M.] Univ Porto, Fac Ciencias, IFIMUP, Rua Campo Alegre, P-4169007 Oporto, Portugal. [Pires, A. L.; Belo, J. H.; Gomes, I. T.; Lopes, A. M. L.; Araujo, J. P.; Pereira, A. M.] Univ Porto, Fac Ciencias, Inst Nanosci & Nanotechnol, Dept Fis & Astron, Rua Campo Alegre, P-4169007 Oporto, Portugal. [Hadimani, R. L.; Jiles, D. C.] Iowa State Univ, Dept Elect & Comp Engn, Ames, IA 50011 USA. [Hadimani, R. L.; Schlagel, D. L.; Lograsso, T. A.; Jiles, D. C.] Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA. [Lograsso, T. A.] Ames Lab, Div Mat Sci & Engn, Ames, IA 50011 USA. EM jearaujo@fc.up.pt; ampereira@fc.up.pt OI Pereira, Andre/0000-0002-8587-262X FU FCT [PTDC/CTM-NAN/115125/2009, EXPL/EMS-ENE/2315/2013, FEDER/POCTIn0155/94, JF/00686/2014, CERN/FIS-NUC/0004/2015, SFRH/BD/88440/2012]; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering; DOE by Iowa State University [DE-ACO2-07CH11358]; [NORTE-070124-FEDER-000070]; [PEst-OE/FIS/1J10275/2014]; [Incentivo/FIS/U10275/2014] FX The authors acknowledge FCT for financial support through the projects: PTDC/CTM-NAN/115125/2009, EXPL/EMS-ENE/2315/2013, FEDER/POCTIn0155/94, JF/00686/2014 and CERN/FIS-NUC/0004/2015. J. H. Belo thanks FCT for the Grant SFRH/BD/88440/2012. A. M. Pereira, I. T. Gomes and A. M. L Lopes acknowledge the project NORTE-070124-FEDER-000070 for the financial support A L. Pires thanks for the Grant: PEst-OE/FIS/1J10275/2014 and Incentivo/FIS/U10275/2014. Work at Ames Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering. Ames Laboratory is operated for DOE by Iowa State University under Contract No. DE-ACO2-07CH11358. NR 44 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0040-6090 J9 THIN SOLID FILMS JI Thin Solid Films PD JAN 1 PY 2017 VL 621 BP 247 EP 252 DI 10.1016/j.tsf.2016.09.013 PG 6 WC Materials Science, Multidisciplinary; Materials Science, Coatings & Films; Physics, Applied; Physics, Condensed Matter SC Materials Science; Physics GA EI7MK UT WOS:000392681900037 ER PT J AU Chen, ZH Rose, AZ Prager, F Chatterjee, S AF Chen, Zhenhua Rose, Adam Z. Prager, Fynnwin Chatterjee, Samrat TI Economic consequences of aviation system disruptions: A reduced-form computable general equilibrium analysis SO TRANSPORTATION RESEARCH PART A-POLICY AND PRACTICE LA English DT Article DE Economic consequence analysis; Aviation system disruptions; Computable general equilibrium (CGE) modeling; Reduced-form; Latin Hypercube sampling ID RESILIENCE; SECURITY AB The state of the art approach to economic consequence analysis (ECA) is computable general equilibrium (CGE) modeling. However, such models contain thousands of equations and cannot readily be incorporated into computerized systems to yield rapid estimates of economic impacts of various types of transportation system failures due to natural hazards, terrorist attacks or technological accidents. This paper presents a reduced-form approach to simplify the analytical content of CGE models and make them more transparent and enhance their utilization potential. The reduced-form CGE analysis is conducted by first running simulations one hundred times, varying key parameters, such as the magnitude of the initial shock, duration, location, behavioral responses, and resilience, according to a Latin Hypercube sampling procedure. Statistical analysis is then applied to the "synthetic data" results in the form of both ordinary least-squares and quantile regression. The analysis yields linear equations that are incorporated into a computerized system and utilized along with Monte Carlo simulation methods for propagating uncertainties in economic consequences. Although our demonstration and discussion focuses on aviation system disruptions caused by terrorist attacks, the approach can be applied to a broad range of threat scenarios. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Chen, Zhenhua] Ohio State Univ, City & Reg Planning, Knowlton Sch Architecture, Columbus, OH 43210 USA. [Rose, Adam Z.] Univ Southern Calif, CREATE, Los Angeles, CA USA. [Rose, Adam Z.] Univ Southern Calif, Sol Price Sch Publ Policy, Los Angeles, CA USA. [Prager, Fynnwin] Calif State Univ Dominguez Hills, Coll Business Adm & Publ Policy, Carson, CA 90747 USA. [Chatterjee, Samrat] Pacific Northwest Natl Lab, Appl Stat & Computat Modeling, Richland, WA USA. RP Chen, ZH (reprint author), Ohio State Univ, City & Reg Planning, Knowlton Sch Architecture, Columbus, OH 43210 USA. EM chen.7172@osu.edu FU U.S. Department of Homeland Security [2010-ST-061-RE0001-05] FX This material is based upon work supported by the U.S. Department of Homeland Security under Grant Award Number 2010-ST-061-RE0001-05. The views and conclusions contained in this document are those of the authors and should not be interpreted as necessarily representing the official policies, either expressed or implied, of the U.S. Department of Homeland Security. The authors are grateful for the excellent assistance from Dan Wei, Eric Warren, Joshua Banks, and Noah Miller. We wish to thank Peter Dixon for his very helpful comments on earlier portions of this paper. Any errors or omissions are the sole responsibility of the authors. NR 32 TC 0 Z9 0 U1 1 U2 1 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0965-8564 J9 TRANSPORT RES A-POL JI Transp. Res. Pt. A-Policy Pract. PD JAN PY 2017 VL 95 BP 207 EP 226 DI 10.1016/j.tra.2016.09.027 PG 20 WC Economics; Transportation; Transportation Science & Technology SC Business & Economics; Transportation GA EI8PB UT WOS:000392768600014 ER PT J AU Sherman, BD Xie, Y Sheridan, MV Wang, DG Shaffer, DW Meyer, TJ Concepcion, JJ AF Sherman, Benjamin D. Xie, Yan Sheridan, Matthew V. Wang, Degao Shaffer, David W. Meyer, Thomas J. Concepcion, Javier J. TI Light-Driven Water Splitting by a Covalently Linked Ruthenium-Based Chromophore-Catalyst Assembly SO ACS ENERGY LETTERS LA English DT Article ID SENSITIZED PHOTOELECTROCHEMICAL CELLS; ELECTRON-TRANSFER MEDIATOR; OXIDATION CATALYST; ARTIFICIAL PHOTOSYNTHESIS; MOLECULAR CATALYSTS; PHOTOANODES; DYNAMICS; COMPLEXES; DEVICES; SYSTEMS AB The preparation and characterization of new Ru(II) polypyridyl-based chromophore-catalyst assemblies, [(4,4'-PO3H2-bpy)(2)Ru(4-Mebpy-4' -epic)Ru(bda)(pic)](2+) (1, bpy = 2,2'-bipyridine; 4-Mebpy-4'-epic = 4-(4-methylbipyr-idin-4'-yl-ethyl)-pyridine; bda = 2,2'-bipyridine-6,6' -dicarboxylate; pic = 4-pico-line), and [(bpy)(2)Ru(4-Mebpy-4' -epic)Ru(bda)(pic)(2+) (I') are described, as is the application of I in a dye-sensitized photoelectrosynthesis cell (DSPEC) for solar water splitting. On SnO2/TiO2 core-shell electrodes in a DSPEC configuration with a Pt cathode, the chromophore-catalyst assembly undergoes light-driven water oxidation at pH 5.7 in a 0.1 M acetate buffer, 0.5 M in NaClO4. With illumination by a 100 mW cm(-2) white light source, photocurrents of similar to 0.85 mA cm(-2) were observed after 30 s under a 0.1 V vs Ag/AgCl applied bias with a faradaic efficiency for O-2 production of 74% measured over a 5 min illumination period. C1 [Sherman, Benjamin D.; Sheridan, Matthew V.; Wang, Degao; Meyer, Thomas J.] Univ North Carolina Chapel Hill, Dept Chem, Chapel Hill, NC 27599 USA. [Xie, Yan; Shaffer, David W.; Concepcion, Javier J.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Concepcion, JJ (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. EM jconcepc@bnl.gov OI Shaffer, David/0000-0002-8807-1617 FU UNC EFRC Center for Solar Fuels, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001011]; U.S. Department of Energy, Office of Science, Division of Chemical Sciences, Geosciences, & Biosciences, Office of Basic Energy Sciences [DE-SC00112704] FX Electrochemical and photoelectrochemical studies were carried out at UNC (B.D.S, M.V.S., and D.W.) supported by the UNC EFRC Center for Solar Fuels, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award No. DE-SC0001011. Synthesis and characterization of all compounds and spectroscopic studies were carried out at Brookhaven National Laboratory (Y.X. and D.W.S.) supported by the U.S. Department of Energy, Office of Science, Division of Chemical Sciences, Geosciences, & Biosciences, Office of Basic Energy Sciences under Contract DE-SC00112704. NR 37 TC 0 Z9 0 U1 23 U2 23 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2380-8195 J9 ACS ENERGY LETT JI ACS Energy Lett. PD JAN PY 2017 VL 2 IS 1 BP 124 EP 128 DI 10.1021/acsenergylett.6b00661 PG 5 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Science & Technology - Other Topics; Materials Science GA EI1TI UT WOS:000392260400019 ER PT J AU Sharp, ID Cooper, JK Toma, FM Buonsanti, R AF Sharp, Ian D. Cooper, Jason K. Toma, Francesca M. Buonsanti, R. TI Bismuth Vanadate as a Platform for Accelerating Discovery and Development of Complex Transition-Metal Oxide Photoanodes SO ACS ENERGY LETTERS LA English DT Article ID DENSITY-FUNCTIONAL THEORY; DOPED BIVO4 PHOTOANODES; VISIBLE-LIGHT; ELECTRONIC-STRUCTURE; ARTIFICIAL PHOTOSYNTHESIS; HYDROGEN-PRODUCTION; OPTICAL-PROPERTIES; CHARGE SEPARATION; OXYGEN EVOLUTION; SINGLE-CRYSTALS AB Development of practical systems for photoelectrochemical conversion of solar energy to chemical fuel requires light absorbers that are efficient, durable, and scalable. Because no material currently meets all three requirements, intensive semiconductor discovery efforts are underway, with a major focus on complex metal oxides. Discovery and development of next-generation light absorbers can be accelerated by gaining mechanistic insights into the function of existing systems. BiVO4 embodies many key characteristics of the broader class of transition-metal oxides. Thus, it is well-suited as a platform for elucidating the critical roles of charge localization, defects, and chemical interactions on photoelectrochemical performance characteristics. In this Perspective, we discuss how comprehensive characterization of electronic structure and semiconductor properties can advance theoretical models, approaches to addressing inefficiencies and instabilities, and prediction of new materials. Studies of BiVO4 provide a general framework for understanding mechanisms in emerging materials and a foundation for discovering new ones. C1 [Sharp, Ian D.; Cooper, Jason K.; Toma, Francesca M.] Lawrence Berkeley Natl Lab, Chem Sci Div, Berkeley, CA 94720 USA. [Buonsanti, R.] Ecole Polytech Fed Lausanne, Dept Chem Sci & Engn, CH-1950 Sion, Switzerland. RP Sharp, ID (reprint author), Lawrence Berkeley Natl Lab, Chem Sci Div, Berkeley, CA 94720 USA. EM idsharp@lbl.gov OI Sharp, Ian/0000-0001-5238-7487 FU Solar Photochemistry Program of the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical, Geological and Biosciences [DE-AC02-05CH11231]; Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy [DE-SC0004993]; Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy [DE-AC02-05CH11231]; EPFL; Swiss SNF [PYAPP2_166897/1] FX This material is based on work supported by the Solar Photochemistry Program of the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical, Geological and Biosciences under Contract No. DE-AC02-05CH11231 (manuscript preparation and composition by I.D.S, J.K.C.), and by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award Number DE-SC0004993 (cited original works by I.D.S., J.K.C., F.M.T., R.B.), and by the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy contract number DE-AC02-05CH11231 (manuscript preparation and composition, as well as cited original work by F.M.T.). R.B. thanks start-up funding from EPFL and the Swiss SNF for manuscript preparation and composition (AP Energy Grant, Project Number PYAPP2_166897/1). NR 81 TC 0 Z9 0 U1 13 U2 13 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2380-8195 J9 ACS ENERGY LETT JI ACS Energy Lett. PD JAN PY 2017 VL 2 IS 1 BP 139 EP 150 DI 10.1021/acsenergylett.6b00586 PG 12 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Science & Technology - Other Topics; Materials Science GA EI1TI UT WOS:000392260400022 ER PT J AU Li, L Sun, XA Zhang, JJ Lu, J AF Li, Liang Sun, Xueliang Andy Zhang, Jiujun Lu, Jun TI Electrochemical Energy Storage and Conversion at EEST2016 SO ACS ENERGY LETTERS LA English DT Editorial Material C1 [Li, Liang] Soochow Univ, Coll Phys Optoelect & Energy, Ctr Energy Convers Mat & Phys, Suzhou 215006, Peoples R China. [Sun, Xueliang Andy] Univ Western Ontario, Dept Mech & Mat Engn, London, ON N6A 5B9, Canada. [Zhang, Jiujun] Shanghai Univ, Coll Sci, 99 Shangda Rd, Shanghai 200444, Peoples R China. [Lu, Jun] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Li, L (reprint author), Soochow Univ, Coll Phys Optoelect & Energy, Ctr Energy Convers Mat & Phys, Suzhou 215006, Peoples R China.; Lu, J (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM lli@suda.edu.cn; junlu@anl.gov RI Sun, Xueliang/C-7257-2012 FU U.S. Department of Energy from the Vehicle Technologies Office, Department of Energy, Office of Energy Efficiency and Renewable Energy [DE-AC02-06CH11357]; National Natural Science Foundation of China [51302181, 51372159, 51422206, 51672182]; China Postdoctoral Science Foundation [2015T80580]; Thousand Youth Talents Plan; Jiangsu Shuangchuang Plan; Jiangsu Natural Science Foundation [BK20151219, BK20140009]; Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD) FX The organizers of the meeting (the authors) thank Joey Jung, Lei Zhang, Zhongwei Chen, Yingjie Zhang, Wenhui Ma, Keqiang Xie, Jay Sui, Ian Chen, Yuyu Liu, and Shuhui Sun for their great effort and support to this conference. J.L. acknowledges financial support from the U.S. Department of Energy under Contract DE-AC02-06CH11357 from the Vehicle Technologies Office, Department of Energy, Office of Energy Efficiency and Renewable Energy. L.L. acknowledges the financial support of the National Natural Science Foundation of China (51302181, 51372159, 51422206, 51672182), the China Postdoctoral Science Foundation (2015T80580), the Thousand Youth Talents Plan, the Jiangsu Shuangchuang Plan, the Jiangsu Natural Science Foundation (BK20151219, BK20140009), and of the Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD). NR 0 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2380-8195 J9 ACS ENERGY LETT JI ACS Energy Lett. PD JAN PY 2017 VL 2 IS 1 BP 151 EP 153 DI 10.1021/acsenergylett.6b00604 PG 3 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Science & Technology - Other Topics; Materials Science GA EI1TI UT WOS:000392260400023 ER PT J AU Soltau, SR Niklas, J Dahlberg, PD Mulfort, KL Poluektov, OG Utschig, LM AF Soltau, Sarah R. Niklas, Jens Dahlberg, Peter D. Mulfort, Karen L. Poluektov, Oleg G. Utschig, Lisa M. TI Charge Separation Related to Photocatalytic H-2 Production from a Ru-Apoflavodoxin-Ni Biohybrid SO ACS ENERGY LETTERS LA English DT Article ID DRIVEN HYDROGEN-PRODUCTION; ELECTRON-TRANSFER; NICKEL-CATALYST; MOLECULAR ELECTROCATALYSTS; AQUEOUS-SOLUTION; OXIDATION-STATE; PHOTOSYSTEM-I; REDUCTION; PATHWAYS; DEPENDENCE AB The direct creation of a fuel from sunlight and water via photochemical energy conversion provides a sustainable method for producing a clean source of energy. Here we report the preparation of a solar fuel biohybrid that embeds a nickel diphosphine hydrogen evolution catalyst into the cofactor binding pocket of the electron shuttle protein, flavodoxin (Fld). The system is made photocatalytic by linking a cysteine residue in Fld to a ruthenium photosensitizer. Importantly, the protein environment enables the otherwise insoluble Ni catalyst to perform photocatalysis in aqueous solution over a pH range of 3.5-12.0, with optimal turnover frequency 410 +/- 30 h(-1) and turnover number 620 +/- 80 mol H-2/mol hybrid observed at pH 6.2. For the first time, a reversible light-induced charge-separated state involving a Ni(I) intermediate was directly monitored by electron paramagnetic resonance spectroscopy. Transient optical measurements reflect two conformational states, with a Ni(I) state formed in similar to 1.6 or similar to 185 mu s that persists for several milliseconds as a long-lived charge-separated state facilitated by the protein matrix. C1 [Soltau, Sarah R.; Niklas, Jens; Dahlberg, Peter D.; Mulfort, Karen L.; Poluektov, Oleg G.; Utschig, Lisa M.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Dahlberg, Peter D.] Univ Chicago, Grad Program Biophys, Chicago, IL 60637 USA. [Soltau, Sarah R.] Bridgewater State Univ, Dept Chem Sci, Bridgewater, MA 02325 USA. [Dahlberg, Peter D.] Stanford Univ, Dept Chem, 375 North South Mall, Stanford, CA 94035 USA. RP Utschig, LM (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM utschig@anl.gov RI Niklas, Jens/I-8598-2016 OI Niklas, Jens/0000-0002-6462-2680 FU U.S. Department of Energy Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-AC02-06CH11357] FX This work is supported by the U.S. Department of Energy Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, under Contract No. DE-AC02-06CH11357. NR 45 TC 0 Z9 0 U1 6 U2 6 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2380-8195 J9 ACS ENERGY LETT JI ACS Energy Lett. PD JAN PY 2017 VL 2 IS 1 BP 230 EP 237 DI 10.1021/acsenergylett.6b00614 PG 8 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Science & Technology - Other Topics; Materials Science GA EI1TI UT WOS:000392260400032 ER PT J AU Varley, JB Kweon, K Mehta, P Shea, P Heo, TW Udovic, TJ Stavila, V Wood, BC AF Varley, Joel B. Kweon, Kyoung Mehta, Prateek Shea, Patrick Heo, Tae Wook Udovic, Terrence J. Stavila, Vitalie Wood, Brandon C. TI Understanding Ionic Conductivity Trends in Polyborane Solid Electrolytes from Ab Initio Molecular Dynamics SO ACS ENERGY LETTERS LA English DT Article ID SODIUM SUPERIONIC CONDUCTION; PHASE-TRANSITION; LI2B12H12; LITHIUM; NA2B10H10; NA2B12H12; CATION; BOND AB Polyborane salts based on B12H122-, B10H102-, CB11H12-, and CB9H10- demonstrate high Li and Na superionic conductivity that makes them attractive as electrolytes in all-solid-state batteries. Their chemical and structural diversity creates a versatile design space that could be used to optimize materials with higher conductivity at lower temperatures; however, many mechanistic details remain enigmatic, including reasons why certain known modifications lead to improved performance. We use extensive ab initio molecular dynamics simulations to explore the dependence of ionic conductivity on cation/anion pair combinations for Li and Na polyborane salts. Further simulations are used to probe the influence of local modifications to chemistry, stoichiometry, and composition. Carbon doping, anion alloying, and cation off-stoichiometry are found to favorably introduce intrinsic disorder, facilitating local deviation from the expected cation population. Lattice expansion likewise has a positive effect by aiding anion reorientations that are critical for conduction. Implications for engineering polyboranes for improved ionic conductivity are discussed. C1 [Varley, Joel B.; Kweon, Kyoung; Shea, Patrick; Heo, Tae Wook; Wood, Brandon C.] Lawrence Livermore Natl Lab, Div Mat Sci, Livermore, CA 94550 USA. [Mehta, Prateek] Univ Notre Dame, Dept Chem & Biomol Engn, Notre Dame, IN 46556 USA. [Udovic, Terrence J.] NIST, NIST Ctr Neutron Res, Gaithersburg, MD 20899 USA. [Stavila, Vitalie] Sandia Natl Labs, Livermore, CA 94550 USA. RP Wood, BC (reprint author), Lawrence Livermore Natl Lab, Div Mat Sci, Livermore, CA 94550 USA. EM brandonwood@llnl.gov OI Wood, Brandon/0000-0002-1450-9719; Mehta, Prateek/0000-0001-6233-8072 FU U.S. Department of Energy at Lawrence Livermore National Laboratory (LLNL) [DE-AC52-07NA27344]; Laboratory Directed Research and Development Grant [15-ERD-022] FX This work was performed under the auspices of the U.S. Department of Energy at Lawrence Livermore National Laboratory (LLNL) under Contract No. DE-AC52-07NA27344 and funded by Laboratory Directed Research and Development Grant 15-ERD-022. Computing support came from the LLNL Institutional Computing Grand Challenge program. NR 31 TC 1 Z9 1 U1 11 U2 11 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2380-8195 J9 ACS ENERGY LETT JI ACS Energy Lett. PD JAN PY 2017 VL 2 IS 1 BP 250 EP 255 DI 10.1021/acsenergylett.6b00620 PG 6 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Science & Technology - Other Topics; Materials Science GA EI1TI UT WOS:000392260400035 ER PT J AU Kurley, JM Panthani, MG Crisp, RW Nanayakkara, SU Pach, GF Reese, MO Hudson, MH Dolzhnikov, DS Tanygin, V Luther, JM Talapin, DV AF Kurley, J. Matthew Panthani, Matthew G. Crisp, Ryan W. Nanayakkara, Sanjini U. Pach, Gregory F. Reese, Matthew O. Hudson, Margaret H. Dolzhnikov, Dmitriy S. Tanygin, Vadim Luther, Joseph M. Talapin, Dmitri V. TI Transparent Ohmic Contacts for Solution-Processed, Ultrathin CdTe Solar Cells SO ACS ENERGY LETTERS LA English DT Article ID OPEN-CIRCUIT VOLTAGE; BACK CONTACT; GRAIN-GROWTH; EFFICIENCY; FILMS; SEMICONDUCTORS; NANOCRYSTALS; PERFORMANCE; SIMULATION; TELLURIDE AB Recently, solution-processing became a viable route for depositing CdTe for use in photovoltaics. Ultrathin (similar to 500 nm) solar cells have been made using colloidal CdTe nanocrystals with efficiencies exceeding 12% power conversion efficiency (PCE) demonstrated by using very simple device stacks. Further progress requires an effective method for extracting charge carriers generated during light harvesting. Here, we explored solution-based methods for creating transparent Ohmic contacts to the solution-deposited CdTe absorber layer and demonstrated molecular and nanocrystal approaches to Ohmic hole extracting contacts at the ITO/CdTe interface. We used scanning Kelvin probe microscopy to further show how the above approaches improved carrier collection by reducing the potential drop under reverse bias across the ITO/CdTe interface. Other methods, such as spin-coating CdTe/A(2)CdTe(2) (A = Na, K, Cs, N2H5), can be used in conjunction with current/light soaking to improve PCE further. C1 [Kurley, J. Matthew; Hudson, Margaret H.; Dolzhnikov, Dmitriy S.; Tanygin, Vadim; Talapin, Dmitri V.] Univ Chicago, Dept Chem, 5735 S Ellis Ave, Chicago, IL 60637 USA. [Kurley, J. Matthew; Hudson, Margaret H.; Dolzhnikov, Dmitriy S.; Tanygin, Vadim; Talapin, Dmitri V.] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA. [Panthani, Matthew G.] Iowa State Univ, Dept Chem & Biol Engn, Ames, IA 50011 USA. [Crisp, Ryan W.] Colorado Sch Mines, Dept Phys, Golden, CO 80401 USA. [Crisp, Ryan W.; Nanayakkara, Sanjini U.; Pach, Gregory F.; Reese, Matthew O.; Luther, Joseph M.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Talapin, Dmitri V.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. [Pach, Gregory F.] Univ Colorado, Dept Elect Comp & Energy Engn, Boulder, CO 80309 USA. RP Talapin, DV (reprint author), Univ Chicago, Dept Chem, 5735 S Ellis Ave, Chicago, IL 60637 USA.; Talapin, DV (reprint author), Univ Chicago, James Franck Inst, Chicago, IL 60637 USA.; Talapin, DV (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. EM dvtalapin@uchicago.edu OI Luther, Joey/0000-0002-4054-8244; Kurley, James/0000-0003-0592-0714 FU Office of Naval Research [N00014-13-1-0490]; NSF MRSEC Program [DMR-14-20703]; Department of Energy (DOE) SunS hot program [DE-EE0005312]; II-VI Foundation FX This work was supported by the Office of Naval Research under grant number N00014-13-1-0490, by the NSF MRSEC Program under Award No. DMR-14-20703, by the Department of Energy (DOE) SunS hot program under Award Number DE-EE0005312, and by II-VI Foundation. NR 42 TC 0 Z9 0 U1 12 U2 12 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2380-8195 J9 ACS ENERGY LETT JI ACS Energy Lett. PD JAN PY 2017 VL 2 IS 1 BP 270 EP 278 DI 10.1021/acsenergylett.6b00587 PG 9 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Science & Technology - Other Topics; Materials Science GA EI1TI UT WOS:000392260400039 ER PT J AU Abdali, N Parks, JM Haynes, KM Chaney, JL Green, AT Wolloscheck, D Walker, JK Rybenkov, VV Baudry, J Smith, JC Zgurskaya, HI AF Abdali, Narges Parks, Jerry M. Haynes, Keith M. Chaney, Julie L. Green, Adam T. Wolloscheck, David Walker, John K. Rybenkov, Valentin V. Baudry, Jerome Smith, Jeremy C. Zgurskaya, Helen I. TI Reviving Antibiotics: Efflux Pump Inhibitors That Interact with AcrA, a Membrane Fusion Protein of the AcrAB-ToIC Multidrug Efflux Pump SO ACS INFECTIOUS DISEASES LA English DT Article DE Gram-negative bacteria; antibiotic resistance; hyperporinated outer membrane; efflux pump inhibitors ID GRAM-NEGATIVE BACTERIA; ESCHERICHIA-COLI; PSEUDOMONAS-AERUGINOSA; TOLC; IDENTIFICATION; SYSTEM; TRANSPORTERS; FLEXIBILITY; COMPLEXES; MECHANISM AB Antibiotic resistance is a major threat to human welfare. Inhibitors of multidrug efflux pumps (EPIs) are promising alternative therapeutics that could revive activities of antibiotics and reduce bacterial virulence. Identification of new druggable sites for inhibition is critical for the development of effective EPIs, especially in light of constantly emerging resistance. Here, we describe EPIs that interact with periplasmic membrane fusion proteins, critical components of efflux pumps that are responsible for the activation of the transporter and the recruitment of the outer-membrane channel. The discovered EPIs bind to AcrA, a component of the prototypical AcrAB-ToIC pump, change its structure in vivo, inhibit efflux of fluorescent probes, and potentiate the activities of antibiotics in Escherichia cob and other Gram-negative bacteria. Our findings expand the chemical and mechanistic diversity of EPIs, suggest the mechanism for regulation of the efflux pump assembly and activity, and provide a promising path for reviving the activities of antibiotics in resistant bacteria. C1 [Abdali, Narges; Chaney, Julie L.; Wolloscheck, David; Rybenkov, Valentin V.; Zgurskaya, Helen I.] Univ Oklahoma, Dept Chem & Biochem, Norman, OK 73019 USA. [Parks, Jerry M.; Green, Adam T.; Baudry, Jerome; Smith, Jeremy C.] Oak Ridge Natl Lab, Biosci Div, UT ORNL Ctr Mol Biophys, Oak Ridge, TN 37831 USA. [Parks, Jerry M.; Baudry, Jerome; Smith, Jeremy C.] Univ Tennessee, Dept Biochem & Cellular & Mol Biol, Knoxville, TN 37996 USA. [Haynes, Keith M.; Walker, John K.] St Louis Univ, Sch Med, Dept Pharmacol & Physiol Sci, St Louis, MO 63104 USA. RP Zgurskaya, HI (reprint author), Univ Oklahoma, Dept Chem & Biochem, Norman, OK 73019 USA. EM elenaz@ou.edu FU National Institutes of Health [AI052293]; Oklahoma Center for Advancement of Science and Technology [HR14-042]; Office of Science of the U.S. Department of Energy [DE-AC05-00OR22725]; U.S. Department of Energy [DE-AC05-00OR22723] FX This work was supported by National Institutes of Health Grant AI052293 to H.I.Z. and the award for Project HR14-042 from the Oklahoma Center for Advancement of Science and Technology to V.V.R. This research used the TITAN supercomputer at the Oak Ridge Leadership Computing Facility (OLCF) at Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract DE-AC05-00OR22725. This paper has been coauthored by UT-Battelle, LLC, under Contract DE-AC05-00OR22723 with the U.S. Department of Energy. NR 44 TC 0 Z9 0 U1 7 U2 7 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2373-8227 J9 ACS INFECT DIS JI ACS Infect. Dis. PD JAN PY 2017 VL 3 IS 1 BP 89 EP 98 DI 10.1021/acsinfecdis.6b00167 PG 10 WC Chemistry, Medicinal; Infectious Diseases SC Pharmacology & Pharmacy; Infectious Diseases GA EI1TH UT WOS:000392260300009 PM 27768847 ER PT J AU Yang, YM Kamaraju, N Campione, S Liu, S Reno, JL Sinclair, MB Prasankumar, RP Brener, I AF Yang, Yuanmu Kamaraju, N. Campione, Salvatore Liu, Sheng Reno, John L. Sinclair, Michael B. Prasankumar, Rohit P. Brener, Igal TI Transient GaAs Plasmonic Metasurfaces at Terahertz Frequencies SO ACS PHOTONICS LA English DT Article DE ultrafast plasmonics; semiconductor; metasurface; perfect absorber ID PHOTOEXCITED CARRIERS; METAMATERIALS; SEMICONDUCTORS; TUNABILITY; ABSORBERS; CRYSTALS; DYNAMICS AB We demonstrate the ultrafast formation of terahertz (THz) metasurfaces through all-optical creation of spatially modulated carrier density profiles in a deep-subwave-length GaAs film. The switch-on of the transient plasmon mode, governed by the GaAs effective electron mass and electron phonon interactions, is revealed by structured-optical pump THz probe spectroscopy, on a time scale of 500 fs. By modulating the carrier density using different pump fluences, we observe a wide tuning of the electric dipole resonance of the transient GaAs metasurface from 0.5 THz to 1.7 THz. Furthermore, we numerically demonstrate that the metasurface presented here can be generalized to more complex architectures for realizing functionalities such as perfect absorption, leading to a 30 dB modulation depth. The platform also provides a pathway to achieve ultrafast manipulation of infrared beams in the linear and, potentially, nonlinear regime. C1 [Yang, Yuanmu; Campione, Salvatore; Liu, Sheng; Reno, John L.; Sinclair, Michael B.; Brener, Igal] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Yang, Yuanmu; Campione, Salvatore; Liu, Sheng; Reno, John L.; Brener, Igal] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA. [Kamaraju, N.; Prasankumar, Rohit P.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Kamaraju, N.] Indian Inst Sci Educ & Res Kolkata, Dept Phys Sci, Mohanpur 741246, India. RP Yang, YM; Brener, I (reprint author), Sandia Natl Labs, Albuquerque, NM 87185 USA.; Yang, YM; Brener, I (reprint author), Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA. EM yuayang@sandia.gov; ibrener@sandia.gov OI Campione, Salvatore/0000-0003-4655-5485 FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors thank P. Q. Liu of Sandia National Laboratories for stimulating discussions and M. R. C. Williams of Los Alamos National Laboratory for assistance in the sample measurements. This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, and performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Sandia National Laboratories is a multimission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 36 TC 0 Z9 0 U1 23 U2 23 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2330-4022 J9 ACS PHOTONICS JI ACS Photonics PD JAN PY 2017 VL 4 IS 1 BP 15 EP 21 DI 10.1021/acsphotonics.6b00735 PG 7 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Optics; Physics, Applied; Physics, Condensed Matter SC Science & Technology - Other Topics; Materials Science; Optics; Physics GA EI4LE UT WOS:000392464400003 ER PT J AU Ji, XY Lei, SM Yu, SY Cheng, HY Liu, WJ Poilvert, N Xiong, YH Dabo, I Mohney, SE Badding, JV Gopalan, V AF Ji, Xiaoyu Lei, Shiming Yu, Shih-Ying Cheng, Hiu Yan Liu, Wenjun Poilvert, Nicolas Xiong, Yihuang Dabo, Ismaila Mohney, Suzanne E. Badding, John V. Gopalan, Venkatraman TI Single-Crystal Silicon Optical Fiber by Direct Laser Crystallization SO ACS PHOTONICS LA English DT Article DE optical fiber; silicon photonics; chemical vapor deposition; laser crystallization; crystal growth; optoelectronics ID WAVE-GUIDES; SUPERCONTINUUM GENERATION; OXYGEN PRECIPITATION; PRESSURE; SYSTEM; GROWTH; WIRE; SI AB Semiconductor core optical fibers with a silica cladding are of great interest in nonlinear photonics and optoelectronics applications. Laser crystallization has been recently demonstrated for crystallizing amorphous silicon fibers into crystalline form. Here we explore the underlying mechanism by which long single-crystal silicon fibers, which are novel platforms for silicon photonics, can be achieved by this process. Using finite element modeling, we construct a laser processing diagram that reveals a parameter space within which single crystals can be grown. Utilizing this diagram, we illustrate the creation of single-crystal silicon core fibers by laser crystallizing amorphous silicon deposited inside silica capillary fibers by high-pressure chemical vapor deposition. The single crystal fibers, up to 5.1 mm long, have a very well-defined core/cladding interface and a chemically pure silicon core that leads to very low optical losses down to similar to 0.47-1 dB/cm at the standard telecommunication wavelength (1550 nm). It also exhibits a photosensitivity that is comparable to bulk silicon. Creating such laser processing diagrams can provide a general framework for developing single-crystal fibers in other materials of technological importance. C1 [Ji, Xiaoyu; Lei, Shiming; Yu, Shih-Ying; Poilvert, Nicolas; Xiong, Yihuang; Dabo, Ismaila; Mohney, Suzanne E.; Badding, John V.; Gopalan, Venkatraman] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA. [Cheng, Hiu Yan; Badding, John V.] Penn State Univ, Dept Chem, University Pk, PA 16802 USA. [Badding, John V.] Penn State Univ, Dept Phys, 104 Davey Lab, University Pk, PA 16802 USA. [Ji, Xiaoyu; Lei, Shiming; Yu, Shih-Ying; Cheng, Hiu Yan; Poilvert, Nicolas; Xiong, Yihuang; Dabo, Ismaila; Mohney, Suzanne E.; Badding, John V.; Gopalan, Venkatraman] Penn State Univ, Mat Res Inst, University Pk, PA 16802 USA. [Liu, Wenjun] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. RP Badding, JV; Gopalan, V (reprint author), Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA.; Badding, JV (reprint author), Penn State Univ, Dept Chem, University Pk, PA 16802 USA.; Badding, JV (reprint author), Penn State Univ, Dept Phys, 104 Davey Lab, University Pk, PA 16802 USA.; Badding, JV; Gopalan, V (reprint author), Penn State Univ, Mat Res Inst, University Pk, PA 16802 USA. EM jbadding@chem.psu.edu; vxg8@psu.edu FU Penn State Materials Research Science and Engineering Center for Nanoscale Science [DMR 1420620]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; [DMR 1107894] FX The authors acknowledge primary financial support from the Penn State Materials Research Science and Engineering Center for Nanoscale Science, grant no. DMR 1420620, and partial support from grant no. DMR 1107894. Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. X.J. and V.G. would like to thank beamline 34-ID-E at the Advanced Photon Source for providing the facilities for diffraction experiments. X.J. would also like to thank A. Grede for helpful discussions on the photoconductivity measurement, G. Stone for discussions on the fiber laser crystallization setup, and K. Wang for help in TEM characterization. NR 52 TC 1 Z9 1 U1 19 U2 19 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2330-4022 J9 ACS PHOTONICS JI ACS Photonics PD JAN PY 2017 VL 4 IS 1 BP 85 EP 92 DI 10.1021/acsphotonics.6b00584 PG 8 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Optics; Physics, Applied; Physics, Condensed Matter SC Science & Technology - Other Topics; Materials Science; Optics; Physics GA EI4LE UT WOS:000392464400011 ER PT J AU Zhang, P Shen, NH Koschny, T Soukoulis, CM AF Zhang, Peng Shen, Nian-Hai Koschny, Thomas Soukoulis, Costas M. TI Surface-Plasmon-Mediated Gradient Force Enhancement and Mechanical State Transitions of Graphene Sheets SO ACS PHOTONICS LA English DT Article DE graphene; optical gradient force; surface plasmon; mechanical state transition ID OPTICAL FORCES; WAVE-GUIDES; ACTUATION; CAVITY; METAMATERIALS; RESONANCES; TERAHERTZ AB Graphene, a two-dimensional material possessing extraordinary properties in electronics as well as mechanics, provides a great platform for various optoelectronic and optomechanical devices. Here, we theoretically study the optical gradient force arising from the coupling of surface plasmon modes on parallel graphene sheets, which can be several orders stronger than that between regular dielectric waveguides. Furthermore, with an energy functional optimization model, possible force-induced deformation of graphene sheets is calculated. We show that the significantly enhanced optical gradient force may lead to mechanical state transitions of graphene sheets, which are accompanied by abrupt changes in reflection and transmission spectra of the system. Our demonstrations illustrate the potential for broader graphene-related applications such as force sensors and actuators. C1 [Zhang, Peng; Shen, Nian-Hai; Koschny, Thomas; Soukoulis, Costas M.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. [Zhang, Peng; Shen, Nian-Hai; Koschny, Thomas; Soukoulis, Costas M.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Soukoulis, Costas M.] FORTH, Inst Elect Struct & Laser, Iraklion 71110, Crete, Greece. RP Shen, NH; Soukoulis, CM (reprint author), Iowa State Univ, Ames Lab, Ames, IA 50011 USA.; Shen, NH; Soukoulis, CM (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.; Soukoulis, CM (reprint author), FORTH, Inst Elect Struct & Laser, Iraklion 71110, Crete, Greece. EM nhshen@ameslab.gov; soukoulis@ameslab.gov RI Soukoulis, Costas/A-5295-2008 FU U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering (U.S. Department of Energy) [DE-AC02-07CH11358]; U.S. Office of Naval Research [N00014-14-1-0474]; ERC [320081] FX P.Z. and N.-H.S. thank Y. Sun, X. Zhao, and C. Liu for helpful discussions on computational techniques and optimization methods. Work at Ames Lab was partially supported by the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering (Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358), by the U.S. Office of Naval Research Award No. N00014-14-1-0474 (simulations), and by ERC Grant No. 320081 (PHOTOMETA) (theory). NR 38 TC 0 Z9 0 U1 13 U2 13 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2330-4022 J9 ACS PHOTONICS JI ACS Photonics PD JAN PY 2017 VL 4 IS 1 BP 181 EP 187 DI 10.1021/acsphotonics.6b00866 PG 7 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Optics; Physics, Applied; Physics, Condensed Matter SC Science & Technology - Other Topics; Materials Science; Optics; Physics GA EI4LE UT WOS:000392464400022 ER PT S AU Hommer, GM Park, JS Collins, PC Pilchak, AL Stebner, AP AF Hommer, G. M. Park, J. S. Collins, P. C. Pilchak, A. L. Stebner, A. P. BE Yoshida, S Lamberti, L Sciammarella, C TI A New In Situ Planar Biaxial Far-Field High Energy Diffraction Microscopy Experiment SO ADVANCEMENT OF OPTICAL METHODS IN EXPERIMENTAL MECHANICS, VOL 3 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT SEM Annual Conference and Exposition on Experimental and Applied Mechanics CY JUN 06-09, 2016 CL Orlando, FL SP Soc Expt Mech DE Multiaxial; Experimental mechanics; Cruciform specimen design; Plane stress experiment; X-ray diffraction ID SUBSEQUENT YIELD SURFACE; CRUCIFORM SPECIMENS; SHAPED SPECIMENS; FAST METHODOLOGY; STRAIN ANALYSIS; DEFORMATION; DESIGN; OPTIMIZATION; ORIENTATION; THOUSANDS AB A new experimental platform that combines far-field high-energy diffraction microscopy (HEDM) and in situ planar biaxial loading is presented. The HEDM X-ray diffraction technique, which allows for non-destructive 3D microstructure measurements via serial reconstructions of 2D diffraction patterns, is briefly reviewed. Design attributes of a custom planar biaxial load frame and a new cruciform sample geometry for in situ HEDM experimentation are presented in detail. During the HEDM measurements, this new planar biaxial platform is capable of arbitrary combinations of tension and compression loading for studying full plane stress yield loci while localized gage stresses up to 1.8 GPa are generated with minimal influence from the cruciform geometry stress concentrations. The combination of these experimental capabilities demonstrates an ability to solve a long-standing problem of planar biaxial experimentation on nonlinear materials with unknown constitutive relations: how to measure the gage stress. Finite element results for isotropic elasticity are compared with classical plane stress analysis and digital image correlation (DIC) measurements, and all were found to be in good agreement. C1 [Hommer, G. M.; Stebner, A. P.] Colorado Sch Mines, Dept Mech Engn, Brown Hall W350,1610 Illinois St, Golden, CO 80401 USA. [Park, J. S.] Argonne Natl Lab, Mat Phys & Engn Xray Sci Div, Adv Photon Source, 9700 S Cass Ave,Bldg 431-A004, Lemont, IL 60439 USA. [Collins, P. C.] Iowa State Univ, Mat Sci & Engn, 2240 Hoover Hall,528 Bissell Rd, Ames, IA 50011 USA. [Pilchak, A. L.] US Air Force, Res Lab, Wright Patterson AFB, OH 45433 USA. RP Stebner, AP (reprint author), Colorado Sch Mines, Dept Mech Engn, Brown Hall W350,1610 Illinois St, Golden, CO 80401 USA. EM astebner@mines.edu OI Collins, Peter/0000-0002-3441-2981 NR 27 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-41600-7; 978-3-319-41599-4 J9 C PROC SOC EXP MECH PY 2017 BP 61 EP 70 DI 10.1007/978-3-319-41600-7_7 PG 10 WC Engineering, Mechanical; Mechanics; Optics; Imaging Science & Photographic Technology SC Engineering; Mechanics; Optics; Imaging Science & Photographic Technology GA BG8EO UT WOS:000392264400007 ER PT J AU Balaji, AB Bowles, KE Hess, KL Smith, JC Paz-Bailey, G AF Balaji, Alexandra B. Bowles, Kristina E. Hess, Kristen L. Smith, Justin C. Paz-Bailey, Gabriela CA NHBS Study Grp TI Association Between Enacted Stigma and HIV-Related Risk Behavior Among MSM, National HIV Behavioral Surveillance System, 2011 SO AIDS AND BEHAVIOR LA English DT Article DE MSM; Stigma; National HIV Behavioral Surveillance System; HIV-related risk behavior ID SEXUAL RISK; UNITED-STATES; GAY MEN; MINORITY STRESS; BISEXUAL POPULATIONS; LATINO MEN; RURAL MEN; HEALTH; DISCRIMINATION; IMPACT AB MSM bear a disproportionate burden of the HIV epidemic. Enacted stigma (overt negative actions) against sexual minorities may play an important role in increasing HIV risk among this population. Using data from the 2011 National HIV Behavioral Surveillance system, MSM cycle, we examined the independent associations between three measures of enacted stigma (verbal harassment, discrimination, physical assault) and engagement in each of four HIV-related risk behaviors as outcomes: condomless anal intercourse (CAI) at last sex with a male partner of HIV discordant or unknown status and, in the past 12 months, CAI with a male partner, >= 4 male sex partners, and exchange sex. Of 9819 MSM, 32% experienced verbal harassment in the past 12 months, 23% experienced discrimination, and 8% experienced physical assault. Discordant CAI at last sex with a male partner was associated with previous discrimination and physical assault. Past 12 month CAI with a male partner, >= 4 male sex partners, and exchange sex were each associated with verbal harassment, discrimination, and physical assault. These findings indicate that a sizable proportion of MSM report occurrences of past 12 month enacted stigma and suggest that these experiences may be associated with HIV-related risk behavior. Addressing stigma towards sexual minorities must involve an integrated, multi-faceted approach, including interventions at the individual, community, and societal level. C1 [Balaji, Alexandra B.; Bowles, Kristina E.; Hess, Kristen L.; Paz-Bailey, Gabriela] Ctr Dis Control & Prevent, Div HIV AIDS Prevent, Natl Ctr HIV AIDS Viral Hepatitis STD & TB Preven, Atlanta, GA 30333 USA. [Smith, Justin C.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA. RP Balaji, AB (reprint author), Ctr Dis Control & Prevent, Div HIV AIDS Prevent, Natl Ctr HIV AIDS Viral Hepatitis STD & TB Preven, 1600 Clifton Rd,NE MS E-46, Atlanta, GA 30333 USA. EM dvi7@cdc.gov FU Centers for Disease Control and Prevention administered by the Oak Ridge Institute for Science and Education FX The findings and conclusions in this report are those of the authors and do not necessarily represent the official position of the Centers for Disease Control and Prevention. This research was supported in part by an appointment to the Research Participation Program at the Centers for Disease Control and Prevention administered by the Oak Ridge Institute for Science and Education through an interagency agreement between the U.S. Department of Energy and CDC. NR 66 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1090-7165 EI 1573-3254 J9 AIDS BEHAV JI AIDS Behav. PD JAN PY 2017 VL 21 IS 1 BP 227 EP 237 DI 10.1007/s10461-016-1599-z PG 11 WC Public, Environmental & Occupational Health; Social Sciences, Biomedical SC Public, Environmental & Occupational Health; Biomedical Social Sciences GA EI2HE UT WOS:000392306700020 PM 27830344 ER PT J AU Jensen, P Tran, T Fritz, B Rutz, F Ross, S Gorton, A Devanathan, R Plante, P Trainor, K AF Jensen, Philip Tran, Tracy Fritz, Bradley Rutz, Frederick Ross, Steven Gorton, Alicia Devanathan, Ram Plante, Paul Trainor, Kevin TI Preliminary Evaluation of the DUSTRAN Modeling Suite for Modeling Atmospheric Chloride Transport SO AIR QUALITY ATMOSPHERE AND HEALTH LA English DT Article DE Air quality; Sea salt aerosol; Atmospheric modeling ID SEA; AEROSOL AB This study investigates the potential of DUSTRAN, a dust dispersion modeling system developed by Pacific Northwest National Laboratory, to model the transport of sea salt aerosols (SSA). Results from DUSTRAN simulations run with historical meteorological data were compared against privately-measured chloride data at the near coastal Maine Yankee Nuclear Power Plant (NPP) and the Environmental Protection Agency-measured CASTNET data from Acadia National Park (NP). The comparisons have provided both encouragement as to the practical value of DUSTRAN's CALPUFF model and suggestions for further software development opportunities. All modeled concentrations were within one order of magnitude of those measured and a few test cases showed excellent agreement between modeled and measured concentrations. However, there is a lack of consistency which may be due to inaccurate extrapolation of meteorological data, underlying model physics, and the source term. Future research will refine the software to better capture physical phenomena. Overall, results indicate that with parameter refinement, DUSTRAN has the potential to simulate atmospheric chloride transport from known sources to inland sites for the purpose of determining the corrosion susceptibility of various structures, systems, and components (SSC) at near coastal sites, and for other relevant air quality studies. C1 [Jensen, Philip; Fritz, Bradley; Rutz, Frederick; Ross, Steven; Gorton, Alicia; Devanathan, Ram] Pacific Northwest Natl Lab, 902 Battelle Blvd, Richland, WA 99354 USA. [Tran, Tracy] Univ Washington, Seattle, WA 98195 USA. [Plante, Paul] Yankee Co, Portland, ME USA. [Trainor, Kevin] Ransom Consulting, Portland, ME USA. RP Jensen, P (reprint author), Pacific Northwest Natl Lab, 902 Battelle Blvd, Richland, WA 99354 USA. EM philip.jensen@pnnl.gov OI Devanathan, Ram/0000-0001-8125-4237 FU Laboratory Directed Research and Development program within the Energy and Environment Directorate at Pacific Northwest National Laboratory; U.S. Department of Energy Office of Fossil Energy Mickey Leland Energy Fellowship program FX This work was supported by the Laboratory Directed Research and Development program within the Energy and Environment Directorate at Pacific Northwest National Laboratory and the U.S. Department of Energy Office of Fossil Energy Mickey Leland Energy Fellowship program. The DUSTRAN code package and supporting documentation is freely available and can be found at http://dustran.pnnl.gov/dustran.stm. NR 13 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER INTERNATIONAL PUBLISHING AG PI CHAM PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND SN 1873-9318 EI 1873-9326 J9 AIR QUAL ATMOS HLTH JI Air Qual. Atmos. Health PD JAN PY 2017 VL 10 IS 1 BP 25 EP 31 DI 10.1007/s11869-016-0404-5 PG 7 WC Environmental Sciences SC Environmental Sciences & Ecology GA EI0CW UT WOS:000392140700003 ER PT J AU Abbasi, RU Abe, M Othman, MAB Abu-Zayyad, T Allen, M Anderson, R Azuma, R Barcikowski, E Belz, JW Bergman, DR Besson, D Blake, SA Byrne, M Cady, R Chae, MJ Cheon, BG Chiba, J Chikawa, M Cho, WR Farhang-Boroujeny, B Fujii, T Fukushima, M Gillma, WH Goto, T Hanlon, W Hanson, JC Hayashi, Y Hayashida, N Hibino, K Honda, K Ikeda, D Inoue, N Ishii, T Ishimori, R Ito, H Ivanov, D Jayanthmurthy, C Jui, CCH Kadota, K Kakimoto, E Kalashev, O Kasahara, K Kawai, H Kawakami, S Kawana, S Kawata, K Kido, E Kim, HB Kim, JH Kim, JH Kitamura, S Kitamura, Y Kunwar, S Kuzmin, V Kwon, YJ Lan, J Lim, SI Lundquist, JP Machida, K Martens, K Matsuda, T Matsuyama, T Matthews, JN Minamino, M Mukai, K Myers, I Nagasawa, K Nagataki, S Nakamura, T Nonaka, T Nozato, A Ogio, S Ogura, J Ohnishi, M Ohoka, H Oki, K Okuda, T Ono, M Oshima, A Ozawa, S Park, IH Prohira, S Pshirkov, MS Rezazadeh-Reyhani, A Rodriguez, DC Rubtsov, G Ryu, D Sagawa, H Sakurai, N Sampson, AL Scott, LM Schurig, D Shah, PD Shibata, F Shibata, T Shimodaira, H Shin, BK Smith, JD Sokolsky, P Springer, RW Stokes, BT Stratton, SR Stroman, TA Suzawa, T Takai, H Takamura, M Takeda, M Takeishi, R Taketa, A Takita, M Tameda, Y Tanaka, H Tanaka, K Tanaka, M Thomas, SB Thomson, GB Tinyakov, P Tkachev, I Tokuno, H Tomida, T Troitsky, S Tsunesada, Y Tsutsumi, K Uchihori, Y Udo, S Urban, F Vasiloff, G Venkatesh, S Wong, T Yamane, R Yamaoka, H Yamazaki, K Yang, J Yashiro, K Yoneda, Y Yoshida, S Yoshii, H Zollinger, R Zundel, Z AF Abbasi, R. U. Abe, M. Othman, M. Abou Bakr Abu-Zayyad, T. Allen, M. Anderson, R. Azuma, R. Barcikowski, E. Belz, J. W. Bergman, D. R. Besson, D. Blake, S. A. Byrne, M. Cady, R. Chae, M. J. Cheon, B. G. Chiba, J. Chikawa, M. Cho, W. R. Farhang-Boroujeny, B. Fujii, T. Fukushima, M. Gillma, W. H. Goto, T. Hanlon, W. Hanson, J. C. Hayashi, Y. Hayashida, N. Hibino, K. Honda, K. Ikeda, D. Inoue, N. Ishii, T. Ishimori, R. Ito, H. Ivanov, D. Jayanthmurthy, C. Jui, C. C. H. Kadota, K. Kakimoto, E. Kalashev, O. Kasahara, K. Kawai, H. Kawakami, S. Kawana, S. Kawata, K. Kido, E. Kim, H. B. Kim, J. H. Kim, J. H. Kitamura, S. Kitamura, Y. Kunwar, S. Kuzmin, V. Kwon, Y. J. Lan, J. Lim, S. I. Lundquist, J. P. Machida, K. Martens, K. Matsuda, T. Matsuyama, T. Matthews, J. N. Minamino, M. Mukai, K. Myers, I. Nagasawa, K. Nagataki, S. Nakamura, T. Nonaka, T. Nozato, A. Ogio, S. Ogura, J. Ohnishi, M. Ohoka, H. Oki, K. Okuda, T. Ono, M. Oshima, A. Ozawa, S. Park, I. H. Prohira, S. Pshirkov, M. S. Rezazadeh-Reyhani, A. Rodriguez, D. C. Rubtsov, G. Ryu, D. Sagawa, H. Sakurai, N. Sampson, A. L. Scott, L. M. Schurig, D. Shah, P. D. Shibata, F. Shibata, T. Shimodaira, H. Shin, B. K. Smith, J. D. Sokolsky, P. Springer, R. W. Stokes, B. T. Stratton, S. R. Stroman, T. A. Suzawa, T. Takai, H. Takamura, M. Takeda, M. Takeishi, R. Taketa, A. Takita, M. Tameda, Y. Tanaka, H. Tanaka, K. Tanaka, M. Thomas, S. B. Thomson, G. B. Tinyakov, P. Tkachev, I. Tokuno, H. Tomida, T. Troitsky, S. Tsunesada, Y. Tsutsumi, K. Uchihori, Y. Udo, S. Urban, F. Vasiloff, G. Venkatesh, S. Wong, T. Yamane, R. Yamaoka, H. Yamazaki, K. Yang, J. Yashiro, K. Yoneda, Y. Yoshida, S. Yoshii, H. Zollinger, R. Zundel, Z. TI First upper limits on the radar cross section of cosmic-ray induced extensive air showers SO ASTROPARTICLE PHYSICS LA English DT Article DE Cosmic ray; Radar; Digital signal processing; Radar cross-section ID TELESCOPE ARRAY EXPERIMENT; COLLISION FREQUENCY; SURFACE DETECTOR; ELECTRONS; MOLECULES; SPECTRUM; PHOTONS AB TARA (Telescope Array Radar) is a cosmic ray radar detection experiment colocated with Telescope Array, the conventional surface scintillation detector (SD) and fluorescence telescope detector (FD) near Delta, Utah, U.S.A. The TARA detector combines a 40 kW, 54.1 MHz VHF transmitter and high-gain transmitting antenna which broadcasts the radar carrier over the SD array and within the FD field of view, towards a 250 MS/s DAQ receiver. TARA has been collecting data since 2013 with the primary goal of observing the radar signatures of extensive air showers (EAS). Simulations indicate that echoes are expected to be short in duration (similar to 10 mu s) and exhibit rapidly changing frequency, with rates on the order 1 MHz/mu s. The EAS radar cross-section (RCS) is currently unknown although it is the subject of over 70 years of speculation. A novel signal search technique is described in which the expected radar echo of a particular air shower is used as a matched filter template and compared to waveforms obtained by triggering the radar DAQ using the Telescope Array fluorescence detector. No evidence for the scattering of radio frequency radiation by EAS is obtained to date. We report the first quantitative RCS upper limits using EAS that triggered the Telescope Array Fluorescence Detector. (C) 2016 Elsevier B.V. All rights reserved. C1 [Abbasi, R. U.; Abu-Zayyad, T.; Allen, M.; Anderson, R.; Barcikowski, E.; Belz, J. W.; Bergman, D. R.; Blake, S. A.; Byrne, M.; Cady, R.; Hanlon, W.; Ivanov, D.; Jui, C. C. H.; Kim, J. H.; Lan, J.; Lundquist, J. P.; Matthews, J. N.; Myers, I.; Rodriguez, D. C.; Sampson, A. L.; Shah, P. D.; Smith, J. D.; Sokolsky, P.; Springer, R. W.; Stokes, B. T.; Stratton, S. R.; Stroman, T. A.; Thomas, S. B.; Thomson, G. B.; Vasiloff, G.; Wong, T.; Zollinger, R.; Zundel, Z.] Univ Utah, High Energy Astrophys Inst, Salt Lake City, UT 84112 USA. [Abbasi, R. U.; Abu-Zayyad, T.; Allen, M.; Anderson, R.; Barcikowski, E.; Belz, J. W.; Bergman, D. R.; Blake, S. A.; Byrne, M.; Cady, R.; Hanlon, W.; Ivanov, D.; Jui, C. C. H.; Kim, J. H.; Lan, J.; Lundquist, J. P.; Matthews, J. N.; Myers, I.; Rodriguez, D. C.; Sampson, A. L.; Shah, P. D.; Smith, J. D.; Sokolsky, P.; Springer, R. W.; Stokes, B. T.; Stratton, S. R.; Stroman, T. A.; Thomas, S. B.; Thomson, G. B.; Vasiloff, G.; Wong, T.; Zollinger, R.; Zundel, Z.] Univ Utah, Dept Phys & Astron, Salt Lake City, UT 84112 USA. [Abe, M.; Inoue, N.; Kawana, S.; Nagasawa, K.; Suzawa, T.] Saitama Univ, Grad Sch Sci & Engn, Saitama, Saitama, Japan. [Othman, M. Abou Bakr; Farhang-Boroujeny, B.; Jayanthmurthy, C.; Rezazadeh-Reyhani, A.; Schurig, D.; Venkatesh, S.] Univ Utah, Dept Elect & Comp Engn, Salt Lake City, UT USA. [Azuma, R.; Ishimori, R.; Kakimoto, E.; Kitamura, S.; Kitamura, Y.; Ogura, J.; Tokuno, H.; Tsutsumi, K.] Tokyo Inst Technol, Grad Sch Sci & Engn, Meguro Ku, Tokyo, Japan. [Besson, D.; Hanson, J. C.; Kunwar, S.; Prohira, S.] Univ Kansas, Lawrence, KS 66045 USA. [Besson, D.] Moscow Engn & Phys Inst, Moscow, Russia. [Chae, M. J.; Lim, S. I.; Yang, J.] Ewha Womans Univ, Dept Phys, Seoul, South Korea. [Chae, M. J.; Lim, S. I.; Yang, J.] Ewha Womans Univ, Inst Early Universe, Seoul, South Korea. [Cheon, B. G.; Kim, H. B.; Shin, B. K.] Hanyang Univ, Dept Phys, Seoul, South Korea. [Cheon, B. G.; Kim, H. B.; Shin, B. K.] Hanyang Univ, Res Inst Nat Sci, Seoul, South Korea. [Chiba, J.; Takamura, M.; Yashiro, K.] Tokyo Univ Sci, Dept Phys, Noda, Chiba, Japan. [Chikawa, M.; Nozato, A.] Kinki Univ, Dept Phys, Higashiosaka, Osaka, Japan. [Cho, W. R.; Kwon, Y. J.] Yonsei Univ, Dept Phys, Seoul, South Korea. [Fujii, T.; Fukushima, M.; Ikeda, D.; Kawata, K.; Kido, E.; Nonaka, T.; Ohnishi, M.; Ohoka, H.; Oki, K.; Sagawa, H.; Shibata, T.; Shimodaira, H.; Takeda, M.; Takeishi, R.; Takita, M.; Urban, F.] Univ Tokyo, Inst Cosm Ray Res, Kashiwa, Chiba, Japan. [Martens, K.] Univ Tokyo, Todai Inst Adv Study, Kavli Inst Phys & Math Universe WPI, Kashiwa, Chiba, Japan. [Gillma, W. H.] Gillman & Associates, Salt Lake City, UT USA. [Goto, T.; Hayashi, Y.; Kawakami, S.; Matsuyama, T.; Minamino, M.; Ogio, S.; Sakurai, N.; Tanaka, H.; Tsunesada, Y.; Yamane, R.; Yamazaki, K.; Yoneda, Y.] Osaka City Univ, Grad Sch Sci, Osaka, Osaka, Japan. [Hibino, K.; Tameda, Y.] Kanagawa Univ, Fac Engn, Yokohama, Kanagawa, Japan. [Honda, K.; Ishii, T.; Machida, K.; Mukai, K.; Shibata, F.] Univ Yamanashi, Interdisciplinary Grad Sch Med & Engn, Kofu, Yamanashi, Japan. [Ito, H.; Nagataki, S.] RIKEN, Astrophys Big Bang Lab, Wako, Saitama, Japan. [Kadota, K.] Tokyo City Univ, Dept Phys, Setagaya Ku, Tokyo, Japan. [Kalashev, O.; Kuzmin, V.; Rubtsov, G.; Tinyakov, P.; Tkachev, I.; Troitsky, S.] Natl Nucl Res Univ, Moscow Engn Phys Inst, Moscow, Russia. [Kasahara, K.; Ozawa, S.] Waseda Univ, Adv Res Inst Sci & Engn, Shinjuku Ku, Tokyo, Japan. [Kawai, H.; Yoshida, S.] Chiba Univ, Dept Phys, Chiba, Chiba, Japan. [Kim, J. H.; Ryu, D.] Ulsan Natl Inst Sci & Technol, Sch Nat Sci, Dept Phys, UNIST Gil, Ulsan, South Korea. [Matsuda, T.; Tanaka, M.; Yamaoka, H.] KEK, Inst Particle & Nucl Studies, Tsukuba, Ibaraki, Japan. [Nakamura, T.] Kochi Univ, Fac Sci, Kochi, Kochi, Japan. [Okuda, T.] Ritsumeikan Univ, Dept Phys Sci, Kusatsu, Shiga, Japan. [Ono, M.] Kyushu Univ, Dept Phys, Fukuoka, Fukuoka, Japan. [Oshima, A.] Chubu Univ, Engn Sci Lab, Kasugai, Aichi, Japan. [Park, I. H.] Sungkyunkwan Univ, Dept Phys, Suwon, South Korea. [Pshirkov, M. S.] Moscow MV Lomonosov State Univ, Sternberg Astron Inst, Moscow, Russia. [Scott, L. M.] Rutgers Univ State Univ New Jersey, Dept Phys & Astron, Piscataway, NJ USA. [Takai, H.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Taketa, A.] Univ Tokyo, Earthquake Res Inst, Bunkyo Ku, Tokyo, Japan. [Tanaka, K.] Hiroshima City Univ, Grad Sch Informat Sci, Hiroshima, Hiroshima, Japan. [Urban, F.] Univ Libre Bruxelles, Serv Phys Theor, Brussels, Belgium. [Tomida, T.] Shinshu Univ, Dept Comp Sci & Engn, Nagano, Nagano, Japan. [Uchihori, Y.] Natl Inst Radiol Sci, Chiba, Chiba, Japan. [Yoshii, H.] Ehime Univ, Dept Phys, Matsuyama, Ehime, Japan. RP Belz, JW (reprint author), Univ Utah, High Energy Astrophys Inst, Salt Lake City, UT 84112 USA.; Belz, JW (reprint author), Univ Utah, Dept Phys & Astron, Salt Lake City, UT 84112 USA. EM belz@physics.utah.edu RI Troitsky, Sergey/C-1377-2014; OI Troitsky, Sergey/0000-0001-6917-6600; Venkatesh, Suresh/0000-0002-9867-3021 FU NSF [PHY-0969865, PHY-1126353, PHY-1148091]; W.M. Keck Foundation; Japan Society for the Promotion of Science [21000002, 19104006]; Inter-University Research Program of the Institute for Cosmic Ray Research; U.S. National Science Foundation [PHY-0307098, PHY-0601915, PHY-0649681, PHY-0703893, PHY-0758342, PHY-0848320, PHY-1069280, PHY-1069286, PHY-1404495, PHY-1404502]; National Research Foundation of Korea [2007-0093860, R32-10130, 2012R1A1A2008381, 2013004883]; Russian Academy of Sciences; RFBR [11-02-01528a, 13-02-01311a]; IISN [4.4509.10]; Belgian Science Policy [IUAP VII/37]; State of Utah through its Economic Development Board; University of Utah through the Office of the Vice President for Research FX TARA is supported by NSF PHY-0969865, PHY-1126353 (MRI), PHY-1148091, and the W.M. Keck Foundation. The Telescope Array experiment is supported by the Japan Society for the Promotion of Science through Grants-in-Aids for Scientific Research on Specially Promoted Research (21000002) "Extreme Phenomena in the Universe Explored by Highest Energy Cosmic Rays" and for Scientific Research (19104006), and the Inter-University Research Program of the Institute for Cosmic Ray Research; by the U.S. National Science Foundation awards PHY-0307098, PHY-0601915, PHY-0649681, PHY-0703893, PHY-0758342, PHY-0848320, PHY1069280, PHY-1069286, PHY-1404495 and PHY-1404502; by the National Research Foundation of Korea (2007-0093860, R32-10130, 2012R1A1A2008381, 2013004883); by the Russian Academy of Sciences, RFBR grants 11-02-01528a and 13-02-01311a (INR), IISN project No. 4.4509.10 and Belgian Science Policy under IUAP VII/37 (ULB). The foundations of Dr. Ezekiel R. and Edna Wattis Dumke, Willard L. Eccles and the George S. and Dolores Dore Eccles all helped with generous donations. The State of Utah supported the project through its Economic Development Board, and the University of Utah through the Office of the Vice President for Research. The experimental site became available through the cooperation of the Utah School and Institutional Trust Lands Administration (SITLA), U.S. Bureau of Land Management, and the U.S. Air Force. We also wish to thank the people and the officials of Millard County, Utah for their steadfast and warm support. We gratefully acknowledge the contributions from the technical staffs of our home institutions. An allocation of computer time from the Center for High Performance Computing at the University of Utah is gratefully acknowledged. NR 40 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-6505 EI 1873-2852 J9 ASTROPART PHYS JI Astropart Phys. PD JAN PY 2017 VL 87 BP 1 EP 17 DI 10.1016/j.astropartphys.2016.11.006 PG 17 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EI7PL UT WOS:000392690300001 ER PT J AU Grefenstette, BW Fryer, CL Harrison, FA Boggs, SE DeLaney, T Laming, JM Reynolds, SP Alexander, DM Barret, D Christensen, FE Craig, WW Forster, K Giommi, P Hailey, CJ Hornstrup, A Kitaguchi, T Koglin, JE Lopez, L Mao, PH Madsen, KK Miyasaka, H Mori, K Perri, M Pivovaroff, MJ Puccetti, S Rana, V Stern, D Westergaard, NJ Wik, DR Zhang, WW Zoglauer, A AF Grefenstette, Brian W. Fryer, Chris L. Harrison, Fiona A. Boggs, Steven E. DeLaney, Tracey Laming, J. Martin Reynolds, Stephen P. Alexander, David M. Barret, Didier Christensen, Finn E. Craig, William W. Forster, Karl Giommi, Paolo Hailey, Charles J. Hornstrup, Alan Kitaguchi, Takao Koglin, J. E. Lopez, Laura Mao, Peter H. Madsen, Kristin K. Miyasaka, Hiromasa Mori, Kaya Perri, Matteo Pivovaroff, Michael J. Puccetti, Simonetta Rana, Vikram Stern, Daniel Westergaard, Niels J. Wik, Daniel R. Zhang, William W. Zoglauer, Andreas TI THE DISTRIBUTION OF RADIOACTIVE Ti-44 IN CASSIOPEIA A SO ASTROPHYSICAL JOURNAL LA English DT Article DE gamma rays: general; ISM: supernova remnants; nuclear reactions, nucleosynthesis, abundances; X-rays: individual (Cassiopeia A) ID CORE-COLLAPSE SUPERNOVAE; RAY EMISSION-LINES; 3-DIMENSIONAL STRUCTURE; REMNANT CASSIOPEIA; NEUTRON-STAR; CAS-A; EJECTA; EXPLOSION; CONSTRAINTS; ENERGY AB The distribution of elements produced in the innermost layers of a supernova explosion is a key diagnostic for studying the collapse of massive stars. Here we present the results of a 2.4 Ms NuSTAR observing campaign aimed at studying the supernova remnant Cassiopeia A (Cas A). We perform spatially resolved spectroscopic analyses of the Ti-44 ejecta, which we use to determine the Doppler shift and thus the three-dimensional (3D) velocities of the 44Ti ejecta. We find an initial Ti-44 mass of (1.54 +/- 0.21) x 10(-4) M-circle dot, which has a present-day average momentum direction of 340 degrees +/- 15 degrees projected onto the plane of the sky (measured clockwise from celestial north) and is tilted by 58 degrees +/- 20 degrees into the plane of the sky away from the observer, roughly opposite to the inferred direction of motion of the central compact object. We find some Ti-44 ejecta that are clearly interior to the reverse shock and some that are clearly exterior to it. Where we observe Ti-44 ejecta exterior to the reverse shock we also see shock-heated iron; however, there are regions where we see iron but do not observe Ti-44. This suggests that the local conditions of the supernova shock during explosive nucleosynthesis varied enough to suppress the production of Ti-44 by at least a factor of two in some regions, even in regions that are assumed to be the result of processes like alpha-rich freezeout that should produce both iron and titanium. C1 [Grefenstette, Brian W.; Harrison, Fiona A.; Forster, Karl; Mao, Peter H.; Madsen, Kristin K.; Miyasaka, Hiromasa; Rana, Vikram] CALTECH, Cahill Ctr Astrophys, 1216 E Calif Blvd, Pasadena, CA 91125 USA. [Fryer, Chris L.] Los Alamos Natl Lab, CCS 2, Los Alamos, NM 87545 USA. [Boggs, Steven E.; Craig, William W.; Zoglauer, Andreas] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. [DeLaney, Tracey] West Virginia Wesleyan Coll, Phys & Engn Dept, Buckhannon, WV 26201 USA. [Laming, J. Martin] Naval Res Lab, Div Space Sci, Code 7684, Washington, DC 20375 USA. [Reynolds, Stephen P.] NC State Univ, Dept Phys, Raleigh, NC 27695 USA. [Alexander, David M.] Univ Durham, Dept Phys, Ctr Extragalact Astron, Durham DH1 3LE, England. [Barret, Didier] Univ Toulouse, UPS OMP, IRAP, Toulouse, France. [Barret, Didier] CNRS, Inst Rech Astrophys & Planetol, 9 Ave Colonel Roche,BP 44346, F-31028 Toulouse 4, France. [Christensen, Finn E.; Hornstrup, Alan; Westergaard, Niels J.] Tech Univ Denmark, DTU Space Natl Space Inst, Elektrovej 327, DK-2800 Lyngby, Denmark. [Craig, William W.; Pivovaroff, Michael J.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Giommi, Paolo; Perri, Matteo; Puccetti, Simonetta] ASI Sci Data Ctr ASDC, Via Politecn, I-00133 Rome, Italy. [Hailey, Charles J.; Mori, Kaya] Columbia Univ, Columbia Astrophys Lab, New York, NY 10027 USA. [Kitaguchi, Takao] Hiroshima Univ, Dept Phys Sci, 1-3-1 Kagamiyama, Higashihiroshima, Hiroshima 7398526, Japan. [Koglin, J. E.] SLAC Natl Accelerator Lab, Kavli Inst Particle Astrophys & Cosmol, Menlo Pk, CA 94025 USA. [Lopez, Laura] Ohio State Univ, Dept Astron, Columbus, OH 43210 USA. [Lopez, Laura] Ohio State Univ, Ctr Cosmol & Astroparticle Phys, Columbus, OH 43210 USA. [Perri, Matteo; Puccetti, Simonetta] INAF Astron Roma, Via Frascati 33, I-00040 Monte Porzio Catone, Italy. [Stern, Daniel] CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91109 USA. [Wik, Daniel R.] Johns Hopkins Univ, Dept Phys & Astron, Baltimore, MD 21218 USA. [Wik, Daniel R.; Zhang, William W.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. RP Grefenstette, BW (reprint author), CALTECH, Cahill Ctr Astrophys, 1216 E Calif Blvd, Pasadena, CA 91125 USA. EM bwgref@srl.caltech.edu FU NASA [NNG08FD60C, NNH16AC24I] FX We would like thank Dan Milisavljevic for providing the [S III] data files, as well as Thomas Janka, Raph Hix, and Adam Burrows for their helpful comments. This work was supported under NASA contract NNG08FD60C and made use of data from the NuSTAR mission, a project led by the California Institute of Technology, managed by the Jet Propulsion Laboratory, and funded by NASA. J.M.L. was supported by the NASA ADAP grant NNH16AC24I. NR 52 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD JAN 1 PY 2017 VL 834 IS 1 AR 19 DI 10.3847/1538-4357/834/1/19 PG 13 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EH6GR UT WOS:000391871500007 ER PT J AU Ekman, AA Chen, JH Guo, J McDermott, G Le Gros, MA Larabell, CA AF Ekman, Axel A. Chen, Jian-Hua Guo, Jessica McDermott, Gerry Le Gros, Mark A. Larabell, Carolyn A. TI Mesoscale imaging with cryo-light and X-rays: Larger than molecular machines, smaller than a cell SO BIOLOGY OF THE CELL LA English DT Review DE Correlated imaging; Cryogenic; Fluorescence; Soft X-ray; Tomography ID TRANSMISSION ELECTRON TOMOGRAPHY; STRUCTURAL BIOLOGY; CRYOELECTRON MICROSCOPY; ITERATIVE RECONSTRUCTION; FLUORESCENCE MICROSCOPY; CRYOGENIC PRESERVATION; ORIENTATION REFINEMENT; PROTEIN LOCALIZATION; MAMMALIAN-CELLS; DRUG DISCOVERY AB In the context of cell biology, the term mesoscale describes length scales ranging from that of an individual cell, down to the size of the molecular machines. In this spatial regime, small building blocks self-organise to form large, functional structures. A comprehensive set of rules governing mesoscale self-organisation has not been established, making the prediction of many cell behaviours difficult, if not impossible. Our knowledge of mesoscale biology comes from experimental data, in particular, imaging. Here, we explore the application of soft X-ray tomography (SXT) to imaging the mesoscale, and describe the structural insights this technology can generate. We also discuss how SXT imaging is complemented by the addition of correlative fluorescence data measured from the same cell. This combination of two discrete imaging modalities produces a 3D view of the cell that blends high-resolution structural information with precise molecular localisation data. C1 [Ekman, Axel A.; Chen, Jian-Hua; Guo, Jessica; McDermott, Gerry; Le Gros, Mark A.; Larabell, Carolyn A.] Univ Calif San Francisco, Sch Med, Dept Anat, San Francisco, CA 94158 USA. [Le Gros, Mark A.; Larabell, Carolyn A.] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. RP Larabell, CA (reprint author), Univ Calif San Francisco, Sch Med, Dept Anat, San Francisco, CA 94158 USA.; Larabell, CA (reprint author), Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. EM carolyn.larabell@ucsf.edu FU US Department of Energy, Office of Biological and Environmental Research [DE-AC02-05CH11231]; National Institutes of General Medicine of the National Institutes of Health [GM63948]; Gordon and Betty Moore Foundation FX This work was funded by the US Department of Energy, Office of Biological and Environmental Research (DE-AC02-05CH11231), the National Institutes of General Medicine of the National Institutes of Health (GM63948) and the Gordon and Betty Moore Foundation. NR 114 TC 0 Z9 0 U1 3 U2 3 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0248-4900 EI 1768-322X J9 BIOL CELL JI Biol. Cell PD JAN PY 2017 VL 109 IS 1 BP 24 EP 38 DI 10.1111/boc.201600044 PG 15 WC Cell Biology SC Cell Biology GA EI4UV UT WOS:000392489900002 PM 27690365 ER PT J AU Foo, JL Susanto, AV Keasling, JD Leong, SSJ Chang, MW AF Foo, Jee Loon Susanto, Adelia Vicanatalita Keasling, Jay D. Leong, Susanna Su Jan Chang, Matthew Wook TI Whole-Cell Biocatalytic and De Novo Production of Alkanes From Free Fatty Acids in Saccharomyces cerevisiae SO BIOTECHNOLOGY AND BIOENGINEERING LA English DT Article DE alkane; aldehyde; fatty acid; biofuels; metabolic engineering; whole-cell biocatalysis; de novo biosynthesis ID CYANOBACTERIAL ALDEHYDE; BIOSYNTHESIS; DECARBONYLASE; BIOFUELS AB Rapid global industrialization in the past decades has led to extensive utilization of fossil fuels, which resulted in pressing environmental problems due to excessive carbon emission. This prompted increasing interest in developing advanced biofuels with higher energy density to substitute fossil fuels and bio-alkane has gained attention as an ideal drop-in fuel candidate. Production of alkanes in bacteria has been widely studied but studies on the utilization of the robust yeast host, Saccharomyces cerevisiae, for alkane biosynthesis have been lacking. In this proof-of-principle study, we present the unprecedented engineering of S. cerevisiae for conversion of free fatty acids to alkanes. A fatty acid a-dioxygenase from Oryza sativa (rice) was expressed in S. cerevisiae to transform C12-18 free fatty acids to C11-17 aldehydes. Co-expression of a cyanobacterial aldehyde deformylating oxygenase converted the aldehydes to the desired alkanes. We demonstrated the versatility of the pathway by performing whole-cell biocatalytic conversion of exogenous free fatty acid feedstocks into alkanes as well as introducing the pathway into a free fatty acid overproducer for de novo production of alkanes from simple sugar. The results from this work are anticipated to advance the development of yeast hosts for alkane production. (C) 2016 The Authors. Biotechnology and Bioengineering Published by Wiley Periodicals, Inc. C1 [Foo, Jee Loon; Susanto, Adelia Vicanatalita; Leong, Susanna Su Jan; Chang, Matthew Wook] Natl Univ Singapore, Yong Loo Lin Sch Med, Dept Biochem, Singapore, Singapore. [Foo, Jee Loon; Susanto, Adelia Vicanatalita; Leong, Susanna Su Jan; Chang, Matthew Wook] Natl Univ Singapore, NUS Synthet Biol Clin & Technol Innovat SynCTI, Inst Life Sci, Singapore, Singapore. [Keasling, Jay D.] Joint BioEnergy Inst, Emeryville, CA USA. [Keasling, Jay D.] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Leong, Susanna Su Jan] Singapore Inst Technol, Singapore, Singapore. RP Chang, MW (reprint author), Natl Univ Singapore, Yong Loo Lin Sch Med, Dept Biochem, Singapore, Singapore.; Chang, MW (reprint author), Natl Univ Singapore, NUS Synthet Biol Clin & Technol Innovat SynCTI, Inst Life Sci, Singapore, Singapore. EM bchcmw@nus.edu.sg FU Competitive Research Program of the National Research Foundation of Singapore [NRF-CRP5-2009-03]; Synthetic Biology Initiative of the National University of Singapore [DPRT/943/09/14] FX Contract grant sponsor: Competitive Research Program of the National Research Foundation of Singapore; Contract grant number: NRF-CRP5-2009-03; Contract grant sponsor: Synthetic Biology Initiative of the National University of Singapore; Contract grant number: DPRT/943/09/14 NR 22 TC 3 Z9 3 U1 10 U2 10 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0006-3592 EI 1097-0290 J9 BIOTECHNOL BIOENG JI Biotechnol. Bioeng. PD JAN PY 2017 VL 114 IS 1 BP 232 EP 237 DI 10.1002/bit.25920 PG 6 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA EI5MQ UT WOS:000392539400023 PM 26717118 ER PT J AU Yang, B Qian, Y Berg, LK Ma, PL Wharton, S Bulaevskaya, V Yan, HP Hou, ZS Shaw, WJ AF Yang, Ben Qian, Yun Berg, Larry K. Ma, Po-Lun Wharton, Sonia Bulaevskaya, Vera Yan, Huiping Hou, Zhangshuan Shaw, William J. TI Sensitivity of Turbine-Height Wind Speeds to Parameters in Planetary Boundary-Layer and Surface-Layer Schemes in the Weather Research and Forecasting Model SO BOUNDARY-LAYER METEOROLOGY LA English DT Article DE Parametrization schemes; Parametric sensitivity; Planetary boundary layer; Surface layer; Turbine-height wind speed; Weather Research and Forecasting model ID TURBULENCE CLOSURE-MODEL; FLUX-PROFILE RELATIONSHIPS; ASIAN SUMMER MONSOON; YAMADA LEVEL-3 MODEL; WRF MODEL; PART I; ENERGY; ATMOSPHERE; SIMULATION; SHEAR AB We evaluate the sensitivity of simulated turbine-height wind speeds to 26 parameters within the Mellor-Yamada-Nakanishi-Niino (MYNN) planetary boundary-layer scheme and MM5 surface-layer scheme of the Weather Research and Forecasting model over an area of complex terrain. An efficient sampling algorithm and generalized linear model are used to explore the multiple-dimensional parameter space and quantify the parametric sensitivity of simulated turbine-height wind speeds. The results indicate that most of the variability in the ensemble simulations is due to parameters related to the dissipation of turbulent kinetic energy (TKE), Prandtl number, turbulent length scales, surface roughness, and the von Karman constant. The parameter associated with the TKE dissipation rate is found to be most important, and a larger dissipation rate produces larger hub-height wind speeds. A larger Prandtl number results in smaller nighttime wind speeds. Increasing surface roughness reduces the frequencies of both extremely weak and strong airflows, implying a reduction in the variability of wind speed. All of the above parameters significantly affect the vertical profiles of wind speed and the magnitude of wind shear. The relative contributions of individual parameters are found to be dependent on both the terrain slope and atmospheric stability. C1 [Yang, Ben] Nanjing Univ, Sch Atmospher Sci, CMA NJU Joint Lab Climate Predict Studies, Inst Climate & Global Change Res, Nanjing, Jiangsu, Peoples R China. [Yang, Ben; Qian, Yun; Berg, Larry K.; Ma, Po-Lun; Yan, Huiping; Hou, Zhangshuan; Shaw, William J.] Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA. [Wharton, Sonia; Bulaevskaya, Vera] Lawrence Livermore Natl Lab, Livermore, CA USA. RP Berg, LK (reprint author), Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA. EM larry.berg@pnnl.gov RI qian, yun/E-1845-2011; OI Shaw, William/0000-0002-9979-1089 FU U.S. Department of Energy's Wind and Water Power program; U.S. Department of Energy [DE-AC05-76RL01830]; U.S. Department of Energy, National Nuclear Security Administration [DE-AC52-07NA27344]; National Natural Science Foundation of China [41305084] FX The authors acknowledge Qing Yang, Hui Wan, Chun Zhao, and William Gustafson Jr. of Pacific Northwest National Laboratory (PNNL) and Joseph Olson of the National Oceanic and Atmospheric Administration (NOAA) for valuable discussions. This study is based on work supported by U.S. Department of Energy's Wind and Water Power program. The Pacific Northwest National Laboratory is operated for the U.S. Department of Energy by Battelle Memorial Institute under contract DE-AC05-76RL01830. Lawrence Livermore National Laboratory is operated by Lawrence Livermore National Security, LLC, for the U.S. Department of Energy, National Nuclear Security Administration under Contract DE-AC52-07NA27344. The work of B.Y. at Nanjing University is supported by the National Natural Science Foundation of China (41305084). The PNNL Institutional Computing (PIC) and National Energy Research Scientific Computing Center (NERSC) provided computational resources. The NARR reanalysis were freely obtained from CISL Research Data Archive at http://rda.ucar.edu/datasets/ds608.0/. The WRF model outputs used in this study are stored at a PNNL cluster and are available upon request from the corresponding author. Data from CBWES are available from the U.S. Department of Energy Atmospheric Radiation Measurement (ARM) data archive. NR 68 TC 0 Z9 0 U1 7 U2 7 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0006-8314 EI 1573-1472 J9 BOUND-LAY METEOROL JI Bound.-Layer Meteor. PD JAN PY 2017 VL 162 IS 1 BP 117 EP 142 DI 10.1007/s10546-016-0185-2 PG 26 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EI4XB UT WOS:000392496000006 ER PT J AU Rosner, R Hearn, A AF Rosner, Robert Hearn, Alex TI What role could nuclear power play in limiting climate change? SO BULLETIN OF THE ATOMIC SCIENTISTS LA English DT Article DE Nuclear power; climate change; green energy; fossil fuels; wedges; Socolow AB Using nuclear power to replace coal-based fossil fuel power plants worldwide by 2100 is within current international technical capabilities. Whether this can actually be accomplished is however a more complicated matter: The possible obstacles involve negative public perception and fears; dealing with the back end of the nuclear fuel cycle, that is, the ultimate disposal of the used nuclear fuel; and the matter on with nuclear power is a political, and not a technical, issue.of security, which becomes a potentially far more serious issue as nuclear power plants proliferate. Thus - surely to no thoughtful person's surprise - whether we can realistically replace fossil fuels as a source for electrical generati C1 [Rosner, Robert] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Rosner, Robert] Univ Chicago, Dept Phys, Chicago, IL 60637 USA. [Rosner, Robert] Argonne Natl Lab, Argonne, IL 60439 USA. [Hearn, Alex] Univ Chicago, Publ Policy, Specializat Nucl Energy, Chicago, IL 60637 USA. RP Rosner, R (reprint author), Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA.; Rosner, R (reprint author), Univ Chicago, Dept Phys, Chicago, IL 60637 USA.; Rosner, R (reprint author), Argonne Natl Lab, Argonne, IL 60439 USA. EM rrosner@icloud.com NR 3 TC 0 Z9 0 U1 14 U2 14 PU SAGE PUBLICATIONS LTD PI LONDON PA 1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND SN 0096-3402 EI 1938-3282 J9 B ATOM SCI JI Bull. Atom. Scient. PD JAN PY 2017 VL 73 IS 1 SI SI BP 2 EP 6 DI 10.1080/00963402.2016.1264203 PG 5 WC International Relations; Social Issues SC International Relations; Social Issues GA EI3RI UT WOS:000392408600002 ER PT J AU May, MM AF May, Michael M. TI Safety first: The future of nuclear energy outside the United States SO BULLETIN OF THE ATOMIC SCIENTISTS LA English DT Article DE Climate change; nuclear energy; Paris Agreement AB Nuclear energy, hydroelectric power, and renewables are all needed to meet the goals of the 2015 Paris Agreement on climate change, and the 10 largest emitters of greenhouse gasses all plan to use nuclear power in some way to deal with the climate crisis. In some countries it will be an essential part of low-carbon electricity; in others it will contribute only marginally. While Asian countries plan to have a growing reliance on nuclear power, European nations expect it to play a diminishing but still necessary role. Yet, although each country has different plans and faces different obstacles, the main requirement for carrying out nuclear plans will be the establishment of a cooperative safety culture agreed to by as many nations as possible. C1 [May, Michael M.] Stanford Univ, Management Sci & Engn, Ctr Int Secur & Cooperat, Stanford, CA 94305 USA. [May, Michael M.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP May, MM (reprint author), Stanford Univ, Management Sci & Engn, Ctr Int Secur & Cooperat, Stanford, CA 94305 USA.; May, MM (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM mmay@stanford.edu NR 7 TC 0 Z9 0 U1 8 U2 8 PU SAGE PUBLICATIONS LTD PI LONDON PA 1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND SN 0096-3402 EI 1938-3282 J9 B ATOM SCI JI Bull. Atom. Scient. PD JAN PY 2017 VL 73 IS 1 SI SI BP 38 EP 43 DI 10.1080/00963402.2016.1264210 PG 6 WC International Relations; Social Issues SC International Relations; Social Issues GA EI3RI UT WOS:000392408600007 ER PT S AU Antoun, BR Chambers, RS Emery, JM Brown, AA AF Antoun, Bonnie R. Chambers, Robert S. Emery, John M. Brown, Arthur A. BE Antoun, B Arzoumanidis, A Qi, HJ Silberstein, M Amirkhizi, A Furmanski, J Lu, H TI Temperature-Dependent Small Strain Plasticity Behavior of 304L Stainless Steel SO CHALLENGES IN MECHANICS OF TIME DEPENDENT MATERIALS, VOL 2 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT SEM Annual Conference and Exposition on Experimental and Applied Mechanics CY JUN 06-09, 2016 CL Orlando, FL SP Soc Expt Mech DE Stainless steel; 304L; Plasticity; Dynamic strain aging; Relaxation; Temperature-dependent AB Glass-to-metal seals are used extensively to protect and isolate electronic components. Small strains of just a few percent are typical in the metal during processing of seals, but generate substantial tensile stresses in the glass during the solidification portion of the process. These tensile stresses can lead to glass cracking either immediately or over time, which results in a loss of hermiticity of the seal. Measurement of the metal in the small strain region needs to be very accurate as small differences in the evolving state of the metal have significant influence on the stress state in the glass and glass-metal interfaces. Small strain tensile experiments were conducted over the temperatures range of 25-800 degrees C. Experiments were designed to quantify stress relaxation and reloading combined with mid-test thermal changes. The effect of strain rate was measured by directly varying the applied strain rate during initial loading and reloading and by monitoring the material response during stress relaxation experiments. Coupled thermal mechanical experiments were developed to capture key features of glass-to-metal seal processing details such as synchronized thermal and mechanical loading, thermal excursions at various strain levels, and thermal cycling during stress relaxation or creep loadings. Small changes in the processing cycle parameters were found to have non-insignificant effect on the metal behavior. The resulting data and findings will be presented. C1 [Antoun, Bonnie R.; Brown, Arthur A.] Sandia Natl Labs, Livermore, CA 94551 USA. [Chambers, Robert S.; Emery, John M.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Antoun, BR (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA. EM brantou@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 5 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-41543-7; 978-3-319-41542-0 J9 C PROC SOC EXP MECH PY 2017 BP 141 EP 148 DI 10.1007/978-3-319-41543-7_18 PG 8 WC Engineering, Mechanical; Materials Science, Multidisciplinary; Mechanics; Materials Science, Characterization & Testing SC Engineering; Materials Science; Mechanics GA BG8ES UT WOS:000392264800018 ER PT S AU Li, WL Gazonas, G Brown, EN Rae, PJ Negahban, M AF Li, Wenlong Gazonas, George Brown, Eric N. Rae, Philip J. Negahban, Mehrdad BE Antoun, B Arzoumanidis, A Qi, HJ Silberstein, M Amirkhizi, A Furmanski, J Lu, H TI Back Stress in Modeling the Response of PEEK and PC SO CHALLENGES IN MECHANICS OF TIME DEPENDENT MATERIALS, VOL 2 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT SEM Annual Conference and Exposition on Experimental and Applied Mechanics CY JUN 06-09, 2016 CL Orlando, FL SP Soc Expt Mech DE Mechanical modeling; Plastic flow; Equilibrium stress; Thermal expansion; Digital image correlation ID EQUILIBRIUM STRESS; GLASSY-POLYMERS; DEFORMATION-BEHAVIOR; RELAXATION BEHAVIOR; GROWTH LAW; OVERSTRESS AB With the development of new methods for the characterization of equilibrium stress through cyclic loading, it is now possible to follow the evolution of back stress during the nonlinear deformation of polymers. Experiments on PEEK and PC below the glass-transition temperature indicate a back stress that may evolve with plastic deformation, and which is substantially different from that seen during the response in the rubbery range. In particular, the back stress during the response of PC shows the characteristic post-yield softening, possibly indicating that the observed post-yield softening in the response comes from the back stress. This is not seen in PEEK, which also shows no substantial post-yield softening. The equilibrium stress plays a central role in modeling both the quasi-static and dynamic response of PEEK. C1 [Li, Wenlong; Negahban, Mehrdad] Univ Nebraska, Mech & Mat Engn, W311 Nebraska Hall, Lincoln, NE 68588 USA. [Gazonas, George] US Army, Res Lab, Aberdeen, MD 21005 USA. [Brown, Eric N.; Rae, Philip J.] Los Alamos Natl Lab, Los Alamos, NM USA. RP Negahban, M (reprint author), Univ Nebraska, Mech & Mat Engn, W311 Nebraska Hall, Lincoln, NE 68588 USA. EM mnegahban@unl.edu OI Brown, Eric/0000-0002-6812-7820 FU US Army Research Laboratory [W911NF-11-D-0001-0094] FX The research was partially supported by the US Army Research Laboratory through Contract Number W911NF-11-D-0001-0094. The experiments were completed by utilizing the stress analysis facility at the University of Nebraska-Lincoln. NR 17 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-41543-7; 978-3-319-41542-0 J9 C PROC SOC EXP MECH PY 2017 BP 181 EP 186 DI 10.1007/978-3-319-41543-7_23 PG 6 WC Engineering, Mechanical; Materials Science, Multidisciplinary; Mechanics; Materials Science, Characterization & Testing SC Engineering; Materials Science; Mechanics GA BG8ES UT WOS:000392264800023 ER PT J AU Boteju, KC Ellern, A Sadow, AD AF Boteju, Kasuni C. Ellern, Arkady Sadow, Aaron D. TI Homoleptic organolanthanide compounds supported by the bis(dimethylsilyl)benzyl ligand SO CHEMICAL COMMUNICATIONS LA English DT Article ID EARTH-METAL COMPLEXES; ORGANOMETALLIC COMPOUNDS; LANTHANIDE; PRECURSORS; CHEMISTRY; POLYMERIZATION; PRECATALYSTS; DERIVATIVES; REACTIVITY; POTASSIUM AB A beta-SiH functionalized benzyl anion [C(SiHMe2)(2)Ph](-) is obtained by deprotonation of HC(SiHMe2)(2)Ph with KCH2Ph or by reaction of KOtBu and (Me2HSi)(3)CPh; LnI(3)(THF)(n) and three equivalents of this carbanion combine to provide homoleptic tris(alkyl) lanthanide compounds Ln{C(SiHMe2)(2)Ph}(3) (Ln = La, Ce, Pr, Nd) containing secondary metal-ligand interactions. C1 [Sadow, Aaron D.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. Iowa State Univ, US DOE Ames Lab, Ames, IA 50011 USA. RP Sadow, AD (reprint author), Iowa State Univ, Dept Chem, Ames, IA 50011 USA. EM sadow@iastate.edu FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences; U.S. Department of Energy [DE-AC02-07CH11358] FX This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. NR 32 TC 0 Z9 0 U1 3 U2 3 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2017 VL 53 IS 4 BP 716 EP 719 DI 10.1039/c6cc09304c PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EI3WX UT WOS:000392424300008 PM 27990522 ER PT J AU Jacob, P Benowitz, NL Destaillats, H Gundel, L Hang, B Martins-Green, M Matt, GE Quintana, PJE Samet, JM Schick, SF Talbot, P Aquilina, NJ Hovell, MF Mao, JH Whitehead, TP AF Jacob, Peyton, III Benowitz, Neal L. Destaillats, Hugo Gundel, Lara Hang, Bo Martins-Green, Manuela Matt, Georg E. Quintana, Penelope J. E. Samet, Jonathan M. Schick, Suzaynn F. Talbot, Prue Aquilina, Noel J. Hovell, Melbourne F. Mao, Jian-Hua Whitehead, Todd P. TI Thirdhand Smoke: New Evidence, Challenges, and Future Directions SO CHEMICAL RESEARCH IN TOXICOLOGY LA English DT Article ID ENVIRONMENTAL TOBACCO-SMOKE; POLYCYCLIC AROMATIC-HYDROCARBONS; AIR EXCHANGE-RATES; CIGARETTE-SMOKE; SECONDHAND SMOKE; INDOOR AIR; STEM-CELLS; PARTICULATE MATTER; MASS-SPECTROMETRY; ORGANIC-COMPOUNDS AB Thirdhand smoke (THS) is the contamination that persists after secondhand tobacco smoke has been emitted into air. It refers to the tobacco-related gases and particles that become embedded in materials, such as the carpet, walls, furniture, blankets, and toys. THS is not strictly smoke, but chemicals that adhere to surfaces from which they can be released back into the air, undergo chemical transformations and/or accumulate. Currently, the hazards of THS are not as well documented as the hazards of secondhand smoke (SHS). In this Perspective, we describe the distribution and chemical changes that occur as SHS is transformed into THS, studies of environmental contamination by THS; human exposure studies, toxicology studies using animal models and in vitro systems, possible approaches for avoiding exposure, remediation of THS contamination, and priorities for further research. C1 [Jacob, Peyton, III] Univ Calif San Francisco, Dept Psychiat, Div Clin Pharmacol & Expt Therapeut, San Francisco, CA 94143 USA. [Jacob, Peyton, III] Univ Calif San Francisco, Dept Med, Div Clin Pharmacol & Expt Therapeut, San Francisco, CA 94143 USA. [Benowitz, Neal L.] Univ Calif San Francisco, Dept Med, Div Clin Pharmacol & Expt Therapeut, Med Serv, San Francisco, CA 94143 USA. [Benowitz, Neal L.] Univ Calif San Francisco, Dept Bioengn & Therapeut Sci, Div Clin Pharmacol & Expt Therapeut, Med Serv, San Francisco, CA 94143 USA. [Benowitz, Neal L.] Univ Calif San Francisco, Ctr Tobacco Control Res & Educ, San Francisco, CA 94143 USA. [Destaillats, Hugo; Gundel, Lara] Lawrence Berkeley Natl Lab, Indoor Environm Grp, Berkeley, CA 94720 USA. [Hang, Bo; Mao, Jian-Hua] Lawrence Berkeley Natl Lab, Biol Syst & Engn, Berkeley, CA 94720 USA. [Martins-Green, Manuela; Talbot, Prue] Univ Calif Riverside, Dept Cell Biol & Neurosci, Riverside, CA 92521 USA. [Matt, Georg E.] San Diego State Univ, Dept Psychol, San Diego, CA 92182 USA. [Quintana, Penelope J. E.; Hovell, Melbourne F.] San Diego State Univ, Grad Sch Publ Hlth, San Diego, CA 92182 USA. [Samet, Jonathan M.] Univ Southern Calif, Keck Sch Med, Dept Prevent Med, Los Angeles, CA 90089 USA. [Schick, Suzaynn F.] Univ Calif San Francisco, Sch Med, Div Occupat & Environm Med, San Francisco, CA 94143 USA. [Aquilina, Noel J.] Univ Malta, Dept Geosci, MSD-2080 Msida, Malta. [Whitehead, Todd P.] Univ Calif Berkeley, Sch Publ Hlth, Ctr Integrat Res Childhood Leukemia & Environm, Berkeley, CA 94704 USA. RP Jacob, P (reprint author), Univ Calif San Francisco, Div Clin Pharmacol & Expt Therapeut, Box 1220, San Francisco, CA 94143 USA. EM peyton.jacob@ucsf.edu FU California Tobacco-Related Disease Research Program (TRDRP) [20PT-0184, 23PT-0013]; National Institute on Drug Abuse [P30 DA012393]; National Center for Research Resources [S10 RR026437]; U.S. Department of Energy [DE-AC02-05CH11231]; TRDRP [19CA-0164, 24RT-0038, 20KT-0051, 19XT-0070, 18FT-0105, 25IP-0023, 22RT-0139, 17RT-0162H, 24RT-0037H, 23DT-0103, 22DT-0002, 22RT-0141H, 19XT-0151H, 19XT-0166, 25ST-0038, 24RT-0039]; U.S. Department of Housing and Urban Development [CAHHU0028-15]; Flight Attendant Medical Institute (UCSF Bland Lane Center of Excellence on Secondhand Smoke) FX We thank the California Tobacco-Related Disease Research Program (TRDRP) for support of most of the studies described in this Perspective: TRDRP Grant 20PT-0184 - Thirdhand Tobacco Smoke Exposure and Health Risk Assessment (Phase 1); TRDRP Grant 23PT-0013-Impacts of Thirdhand Smoke on Public Health (Phase-2). Support from the National Institute on Drug Abuse, P30 DA012393, and from the National Center for Research Resources, S10 RR026437, for laboratory resources at the University of California, San Francisco; support from the U.S. Department of Energy, DE-AC02-05CH11231, and from TRDRP Grants 19CA-0164, 24RT-0038, 20KT-0051, 19XT-0070, 18FT-0105 for research at Lawrence Berkeley National Laboratory; from TRDRP Grants 25IP-0023, 22RT-0139, 19CA-0164, 17RT-0162H and from the U.S. Department of Housing and Urban Development, CAHHU0028-15, for research at San Diego State University; support from TRDRP Grants 24RT-0037H, 23DT-0103, 22DT-0002, 22RT-0141H, 19XT-0151H, 19XT-0166 for research at University of California Riverside; support from TRDRP Grants 25ST-0038, 24RT-0039, and from the Flight Attendant Medical Institute (UCSF Bland Lane Center of Excellence on Secondhand Smoke) for research at University of California San Francisco is gratefully acknowledged. NR 136 TC 0 Z9 0 U1 6 U2 6 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0893-228X EI 1520-5010 J9 CHEM RES TOXICOL JI Chem. Res. Toxicol. PD JAN PY 2017 VL 30 IS 1 BP 270 EP 294 DI 10.1021/acs.chemrestox.6b00343 PG 25 WC Chemistry, Medicinal; Chemistry, Multidisciplinary; Toxicology SC Pharmacology & Pharmacy; Chemistry; Toxicology GA EI1UF UT WOS:000392262900022 PM 28001376 ER PT J AU Dvijotham, K Chertkov, M Van Hentenryck, P Vuffray, M Misra, S AF Dvijotham, Krishnamurthy Chertkov, Michael Van Hentenryck, Pascal Vuffray, Marc Misra, Sidhant TI Graphical models for optimal power flow SO CONSTRAINTS LA English DT Article; Proceedings Paper CT 22nd International Conference on the Principles and Practice of Constraint Programming (CP) CY SEP 05-09, 2016 CL Toulouse Business Sch, Toulouse, FRANCE SP IJCAI, Artificial Intelligence Journal Div, French Natl Inst Agronom Res, Microsoft Res, French Natl Ctr Sci Res, IBM, Cadence, Siemens, CSIRO, Data 61, Toulouse Univ, Springer, Mol Bioinformat GdR, Toulouse Comp Sci Inst, French Natl Off Aeros Res & Studies, Inst Computat Sustainabil, European Assoc Artificial Intelligence, Swedish Inst Comp Sci, French Soc Operat Res & Assisted Decis Making, N Side, Cosling, Cosytec & LocalSolver HO Toulouse Business Sch DE Constraint programming; Graphical models; Power systems ID OPTIMIZATION; RELAXATIONS; PROGRAMS; NETWORKS AB Optimal power flow (OPF) is the central optimization problem in electric power grids. Although solved routinely in the course of power grid operations, it is known to be strongly NP-hard in general, and weakly NP-hard over tree networks. In this paper, we formulate the optimal power flow problem over tree networks as an inference problem over a tree-structured graphical model where the nodal variables are low-dimensional vectors. We adapt the standard dynamic programming algorithm for inference over a tree-structured graphical model to the OPF problem. Combining this with an interval discretization of the nodal variables, we develop an approximation algorithm for the OPF problem. Further, we use techniques from constraint programming (CP) to perform interval computations and adaptive bound propagation to obtain practically efficient algorithms. Compared to previous algorithms that solve OPF with optimality guarantees using convex relaxations, our approach is able to work for arbitrary tree-structured distribution networks and handle mixed-integer optimization problems. Further, it can be implemented in a distributed message-passing fashion that is scalable and is suitable for "smart grid" applications like control of distributed energy resources. Numerical evaluations on several benchmark networks show that practical OPF problems can be solved effectively using this approach. C1 [Dvijotham, Krishnamurthy] CALTECH, Comp & Math Sci, Pasadena, CA 91125 USA. [Chertkov, Michael; Vuffray, Marc; Misra, Sidhant] Los Alamos Natl Lab, T Div, Los Alamos, NM USA. [Chertkov, Michael; Vuffray, Marc; Misra, Sidhant] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM USA. [Van Hentenryck, Pascal] Univ Michigan, Ind & Operat Engn, Ann Arbor, MI 48109 USA. RP Dvijotham, K (reprint author), CALTECH, Comp & Math Sci, Pasadena, CA 91125 USA. EM dvij@cs.washington.edu OI Vuffray, Marc/0000-0001-7999-9897 FU Skoltech [1075-MRA]; National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396] FX This work was supported by Skoltech through collaboration agreement 1075-MRA. The work at LANL was carried out under the auspices of the National Nuclear Security Administration of the U.S. Department of Energy under Contract No. DE-AC52-06NA25396. NR 29 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 1383-7133 EI 1572-9354 J9 CONSTRAINTS JI Constraints PD JAN PY 2017 VL 22 IS 1 BP 24 EP 49 DI 10.1007/s10601-016-9253-y PG 26 WC Computer Science, Artificial Intelligence; Computer Science, Theory & Methods SC Computer Science GA EI2DW UT WOS:000392297800003 ER PT J AU Grippo, MA Hlohowskyj, I Fox, L Herman, B Pothoff, J Yoe, C Hayse, J AF Grippo, Mark A. Hlohowskyj, Ihor Fox, Laura Herman, Brook Pothoff, Johanna Yoe, Charles Hayse, John TI Aquatic Nuisance Species in the Great Lakes and Mississippi River Basin-A Risk Assessment in Support of GLMRIS SO ENVIRONMENTAL MANAGEMENT LA English DT Article DE Ecological risk assessment; Aquatic nuisance species; GLMRIS; Asian carp; Qualitative risk assessment ID ALGA BANGIA-ATROPURPUREA; HEMORRHAGIC SEPTICEMIA VIRUS; CERCOPAGIS-PENGOI; ASIAN CARP; ILLINOIS RIVER; GYMNOCEPHALUS-CERNUUS; HEMIMYSIS-ANOMALA; UNITED-STATES; NORTH-AMERICA; INVASION AB The U.S. Army Corps of Engineers is conducting the Great Lakes and Mississippi River Interbasin Study to identify the highest risk aquatic nuisance species currently established in either the Mississippi River Basin or the Great Lakes Basin and prevent their movement into a new basin. The Great Lakes and Mississippi River Interbasin Study focuses specifically on aquatic nuisance species movement through the Chicago Area Waterway System, a multi-use waterway connecting the two basins. In support of Great Lakes and Mississippi River Interbasin Study, we conducted a qualitative risk assessment for 33 aquatic nuisance species over a 50-year period of analysis based on the probability of aquatic nuisance species establishing in a new basin and the environmental, economic, and sociopolitical consequences of their establishment. Probability of establishment and consequences of establishment were assigned qualitative ratings of high, medium, or low after considering the species' current location, mobility, habitat suitability, and impacts in previously invaded systems. The establishment and consequence ratings were then combined into an overall risk rating. Seven species were characterized as posing a medium risk and two species as posing a high risk to the Mississippi River Basin. Three species were characterized as posing a medium risk to the Great Lakes Basin, but no high-risk species were identified for this basin. Risk increased over time for some aquatic nuisance species based on the time frame in which these species were considered likely to establish in the new basin. Both species traits and the need to balance multiple uses of the Chicago Area Waterway System must be considered when identifying control measures to prevent aquatic nuisance species movement between the two basins. C1 [Grippo, Mark A.; Hlohowskyj, Ihor; Fox, Laura; Hayse, John] Argonne Natl Lab, Div Environm Sci, Bldg 240,9700 S Cass Ave, Argonne, IL 60439 USA. [Herman, Brook; Pothoff, Johanna] US Army, Corps Engineers, 231 S LaSalle St,Suite 1500, Chicago, IL 60604 USA. [Yoe, Charles] Notre Dame Maryland Univ, 4701 N Charles St, Baltimore, MD 21210 USA. RP Grippo, MA (reprint author), Argonne Natl Lab, Div Environm Sci, Bldg 240,9700 S Cass Ave, Argonne, IL 60439 USA. EM mgrippo@anl.gov FU U.S. Department of Defense, Department of the Army, Corps of Engineers Chicago District [W81G6621049856]; U.S. Department of Energy [DE-AC02-06CH11357] FX Work by Argonne National Laboratory was supported under Military Interdepartmental Purchase Request W81G6621049856 from the U.S. Department of Defense, Department of the Army, Corps of Engineers Chicago District, and through U.S. Department of Energy contract DE-AC02-06CH11357. NR 98 TC 0 Z9 0 U1 18 U2 18 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0364-152X EI 1432-1009 J9 ENVIRON MANAGE JI Environ. Manage. PD JAN PY 2017 VL 59 IS 1 BP 154 EP 173 DI 10.1007/s00267-016-0770-7 PG 20 WC Environmental Sciences SC Environmental Sciences & Ecology GA EH8ZQ UT WOS:000392061800013 PM 27734087 ER PT S AU Grutzik, SJ Reedy, ED AF Grutzik, S. J. Reedy, E. D. BE Zhu, Y Zehnder, AT TI Development of Glass/Steel Bibeam Specimen for Study of Brittle Crack Path Stability SO EXPERIMENTAL AND APPLIED MECHANICS, VOL 4 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT SEM Annual Conference and Exposition on Experimental and Applied Mechanics CY JUN 06-09, 2016 CL Orlando, FL SP Soc Expt Mech DE Brittle fracture; Glass; Stability; Crack path AB We have developed a novel specimen for studying crack paths in glass. Under certain conditions, the specimen reaches a state where the crack must select between multiple paths satisfying the K-II = 0 condition. This path selection is a simple but difficult benchmark case for both analytical and numerical methods of predicting crack propagation. We document the development of the specimen, using an uncracked and instrumented test case to study the effect of adhesive choice and validate the accuracy of both a simple beam theory model and a finite element model. In addition, we present preliminary fracture test results and provide a comparison to the path predicted by two numerical methods (mesh restructuring and XFEM). C1 [Grutzik, S. J.] Sandia Natl Labs, Mat Mech & Tribol, Albuquerque, NM 87185 USA. [Reedy, E. D.] Sandia Natl Labs, Component Sci & Mech, Albuquerque, NM 87185 USA. RP Grutzik, SJ (reprint author), Sandia Natl Labs, Mat Mech & Tribol, Albuquerque, NM 87185 USA. EM sjgrutz@sandia.gov FU Sandia National Laboratories is a multi- program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration [DE-AC0404AL85000] FX The authors thank Garth Rohr and Corey Gibson for assistance with experiments and John Laing for valuable strain gage discussions. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC0404AL85000. NR 19 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-42028-8; 978-3-319-42027-1 J9 C PROC SOC EXP MECH PY 2017 BP 59 EP 66 DI 10.1007/978-3-319-42028-8_8 PG 8 WC Engineering, Mechanical; Mechanics SC Engineering; Mechanics GA BG8EN UT WOS:000392264300008 ER PT S AU Daniel, IM Fenner, JS Werner, BT Cho, JM AF Daniel, I. M. Fenner, J. S. Werner, B. T. Cho, J. -M. BE Zhu, Y Zehnder, AT TI Characterization and Modeling of Polymeric Foam Under Multi-Axial Static and Dynamic Loading SO EXPERIMENTAL AND APPLIED MECHANICS, VOL 4 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT SEM Annual Conference and Exposition on Experimental and Applied Mechanics CY JUN 06-09, 2016 CL Orlando, FL SP Soc Expt Mech DE Polymeric foams; Dynamic testing; Strain rate dependence; Constitutive modeling ID BALSA WOOD; FAILURE; BEHAVIOR AB A polymeric foam commonly used in composite sandwich structures was characterized under multi-axial loading at strain rates varying from quasi-static to dynamic. Tests were conducted under uniaxial compression, tension, pure shear and combinations of normal and shear stresses. Quasi-static and intermediate strain rate tests were conducted in a servohydraulic testing machine. High strain rate tests were conducted using a split Hopkinson pressure bar (Kolsky bar) system made of polycarbonate bars having an impedance compatible to that of the foam material. The typical compressive stressstrain behavior of the polymeric foam exhibits a linear elastic region up to a yield point, a nonlinear elastic-plastic region up to an initial peak or "critical stress" corresponding to collapse initiation of the cells, followed by strain softening up to a local minimum (plateau or saddle point stress) and finally, a strain hardening region up to densification of the foam. The characteristic stresses of the stress-strain behavior vary linearly with the logarithm of strain rate. A general threedimensional elastic-viscoplastic model, formulated in strain space, was proposed. The model expresses the multi-axial state of stress in terms of an effective stress, incorporates strain rate effects and includes the large deformation region. Stressstrain curves obtained under multi-axial loading at different strain rates were used to develop and validate the elasticviscoplastic constitutive model. Excellent agreement was shown between model predictions and experimental results. C1 [Daniel, I. M.; Fenner, J. S.] Northwestern Univ, Robert McCormick Sch Engn & Appl Sci, 2137 Tech Dr, Evanston, IL 60208 USA. [Werner, B. T.] Sandia Natl Labs, Livermore, CA 94550 USA. [Cho, J. -M.] Hyundai Motor Co, Seoul, South Korea. RP Daniel, IM (reprint author), Northwestern Univ, Robert McCormick Sch Engn & Appl Sci, 2137 Tech Dr, Evanston, IL 60208 USA. EM imdaniel@northwestern.edu FU Office of Naval Research (ONR) FX The work described here was sponsored by the Office of Naval Research (ONR). We are grateful to Dr. Y.D.S. Rajapakse of ONR for his encouragement and cooperation. NR 18 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-42028-8; 978-3-319-42027-1 J9 C PROC SOC EXP MECH PY 2017 BP 123 EP 134 DI 10.1007/978-3-319-42028-8_15 PG 12 WC Engineering, Mechanical; Mechanics SC Engineering; Mechanics GA BG8EN UT WOS:000392264300015 ER PT S AU Lu, WY Neidigk, M Wyatt, N AF Lu, Wei-Yang Neidigk, Matthew Wyatt, Nicholas BE Zhu, Y Zehnder, AT TI Cyclic Loading Experiment for Characterizing Foam Viscoelastic Behavior SO EXPERIMENTAL AND APPLIED MECHANICS, VOL 4 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT SEM Annual Conference and Exposition on Experimental and Applied Mechanics CY JUN 06-09, 2016 CL Orlando, FL SP Soc Expt Mech DE Flexible foam; Viscoelasticity; Nonlinear viscoelasticity; Pre-strain; Soft materials AB Several open-cell flexible foams, including aged polyurethane foams, were mechanically characterized over a temperature range of -40 to 20 degrees C. Quasi-static compression was performed to obtain the stress-strain behavior of the foams. The stress-strain relation is nonlinear, but typically there is a small range of linear behavior initially. Compressive cyclic loading at different amplitudes and frequencies of interest (20-60 Hz) were applied to measure foam's hysteresis properties, i. e. stiffness and energy dissipation. The cyclic characterization includes foams with different amount of pre-strains, some are beyond the initial linear range as occurred in many applications. C1 [Lu, Wei-Yang] Sandia Natl Labs, Livermore, CA 94551 USA. [Neidigk, Matthew; Wyatt, Nicholas] Sandia Natl Labs, Albuquerque, NM 87123 USA. RP Lu, WY (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA. EM wlu@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 3 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-42028-8; 978-3-319-42027-1 J9 C PROC SOC EXP MECH PY 2017 BP 135 EP 144 DI 10.1007/978-3-319-42028-8_16 PG 10 WC Engineering, Mechanical; Mechanics SC Engineering; Mechanics GA BG8EN UT WOS:000392264300016 ER PT S AU Werner, BT Lu, WY Connelly, K AF Werner, Brian T. Lu, Wei-Yang Connelly, Kevin BE Zhu, Y Zehnder, AT TI Compression Testing of Aged Low Density Flexible Polyurethane Foam SO EXPERIMENTAL AND APPLIED MECHANICS, VOL 4 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT SEM Annual Conference and Exposition on Experimental and Applied Mechanics CY JUN 06-09, 2016 CL Orlando, FL SP Soc Expt Mech DE Polymeric foam; Aging; Temperature dependence; Strain rate dependence; Flexible foam AB Flexible open celled foams are commonly used for energy absorption in packaging. Over time polymers can suffer from aging by becoming stiffer and more brittle. This change in stiffness can affect the foam's performance in a low velocity impact event. In this study, the compressive properties of new open-cell flexible polyurethane foam were compared to those obtained from aged open-cell polyurethane foam that had been in service for approximately 25 years. The foams tested had densities of 10 and 15 pcf. These low density foams provided a significant challenge to machine cylindrical compression specimens that were 1 "in height and 1" in diameter. Details of the machining process are discussed. The compressive properties obtained for both aged and new foams included testing at various strain rates (0.05. 0.10, 5 s(-1)) and temperatures (-54, RT, 74 degrees C). Results show that aging of flexible polyurethane foam does not have much of an effect on its compressive properties. C1 [Werner, Brian T.; Lu, Wei-Yang; Connelly, Kevin] Sandia Natl Labs, Livermore, CA 94551 USA. RP Werner, BT (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA. EM btwerne@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 1 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-42028-8; 978-3-319-42027-1 J9 C PROC SOC EXP MECH PY 2017 BP 145 EP 151 DI 10.1007/978-3-319-42028-8_17 PG 7 WC Engineering, Mechanical; Mechanics SC Engineering; Mechanics GA BG8EN UT WOS:000392264300017 ER PT J AU Del Dotto, A Kaptari, L Pace, E Salme, G Scopetta, S AF Del Dotto, Alessio Kaptari, Leonid Pace, Emanuele Salme, Giovanni Scopetta, Sergio TI Polarized He-3 Target and Final State Interactions in SiDIS SO FEW-BODY SYSTEMS LA English DT Article AB Jefferson Lab is starting a wide experimental program aimed at studying the neutron's structure, with a great emphasis on the extraction of the parton transverse-momentum distributions (TMDs). To this end, Semi-inclusive deep-inelastic scattering (SiDIS) experiments on polarized He-3 will be carried out, providing, together with proton and deuteron data, a sound flavor decomposition of the TMDs. Given the expected high statistical accuracy, it is crucial to disentangle nuclear and partonic degrees of freedom to get an accurate theoretical description of both initial and final states. In this contribution, a preliminary study of the Final State Interaction (FSI) in the standard SiDIS, where a pion (or a Kaon) is detected in the final state is presented, in view of constructing a realistic description of the nuclear initial and final states. C1 [Del Dotto, Alessio; Salme, Giovanni] Ist Nazl Fis Nucl, Sez Roma, Rome, Italy. [Del Dotto, Alessio] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. [Kaptari, Leonid] JINR, Bogoliubov Lab Theor Phys, Dubna 141980, Russia. [Pace, Emanuele] Univ Roma Tor Vergata, Dipartimento Fis, Rome, Italy. [Pace, Emanuele] Ist Nazl Fis Nucl, Rome, Italy. [Scopetta, Sergio] Univ Perugia, Dipartimento Fis & Geol, Perugia, Italy. [Scopetta, Sergio] Ist Nazl Fis Nucl, Sez Perugia, Perugia, Italy. RP Del Dotto, A (reprint author), Ist Nazl Fis Nucl, Sez Roma, Rome, Italy. EM alessio.deldotto@iss.infn.it NR 15 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER WIEN PI WIEN PA SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA SN 0177-7963 EI 1432-5411 J9 FEW-BODY SYST JI Few-Body Syst. PD JAN PY 2017 VL 58 IS 1 AR UNSP 23 DI 10.1007/s00601-016-1187-9 PG 5 WC Physics, Multidisciplinary SC Physics GA EI3TX UT WOS:000392415600023 ER PT J AU Roberts, CD AF Roberts, Craig D. TI Perspective on the Origin of Hadron Masses SO FEW-BODY SYSTEMS LA English DT Article ID CHIRAL-SYMMETRY-BREAKING; GENERALIZED PARTON DISTRIBUTIONS; SCHWINGER-DYSON EQUATIONS; QUANTUM CHROMODYNAMICS; EXCLUSIVE PROCESSES; PERTURBATION-THEORY; FORM-FACTORS; SIGMA-TERMS; LIGHT-FRONT; QCD AB The energy-momentum tensor in chiral QCD, T-mu nu, exhibits an anomaly, viz. Theta(0) := T-mu mu not equal 0. Measured in the proton, this anomaly yields m(p)(2), where m(p) is the proton's mass; but, at the same time, when computed in the pion, the answer is m(pi)(2) = 0. Any attempt to understand the origin and nature of mass, and identify observable expressions thereof, must explain and unify these two apparently contradictory results, which are fundamental to the nature of our Universe. Given the importance of Poincare-invariance in modern physics, the utility of a frame-dependent approach to this problem seems limited. That is especially true of any approach tied to a rest-frame decomposition of T-mu nu because a massless particle does not possess a rest-frame. On the other hand, the dynamical chiral symmetry breaking paradigm, connected with a Poincare-covariant treatment of the continuum bound-state problem, provides a straightforward, simultaneous explanation of both these identities, and also a diverse array of predictions, testable at existing and proposed facilities. From this perspective, = 0 owing to exact, symmetry-driven cancellations which occur between one-body dressing effects and two-body-irreducible binding interactions in any well-defined computation of the forward scattering amplitude that defines this expectation value in the pseudoscalar meson. The cancellation is incomplete in any other hadronic bound state, with a remainder whose scale is set by the size of one-body dressing effects. C1 [Roberts, Craig D.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. RP Roberts, CD (reprint author), Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. EM cdroberts@anl.gov FU U.S. Department of Energy, Office of Science, Office of Nuclear Physics [DE-AC02-06CH11357] FX I would like to thank Z.-E. Meziani and J.-W. Qiu for organising the Temple Workshop: The Proton Mass: At the heart of most visible matter, and they and the participants for hours of engaging discussions, which served to refocus my attention on some of the issues discussed herein. Constructive comments were subsequently received from I. C. Cloet, R. J. Holt, V. Mokeev, J. Papavassiliou and J. Rodriguez-Quintero, and are also gratefully acknowledged. Work supported by: the U.S. Department of Energy, Office of Science, Office of Nuclear Physics, under Contract No. DE-AC02-06CH11357. NR 86 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER WIEN PI WIEN PA SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA SN 0177-7963 EI 1432-5411 J9 FEW-BODY SYST JI Few-Body Syst. PD JAN PY 2017 VL 58 IS 1 AR UNSP 5 DI 10.1007/s00601-016-1168-z PG 12 WC Physics, Multidisciplinary SC Physics GA EI3TX UT WOS:000392415600005 ER PT J AU Cromie, GA Tan, ZH Hays, M Jeffery, EW Dudley, AM AF Cromie, Gareth A. Tan, Zhihao Hays, Michelle Jeffery, Eric W. Dudley, Aimee M. TI Dissecting Gene Expression Changes Accompanying a Ploidy-Based Phenotypic Switch SO G3-GENES GENOMES GENETICS LA English DT Article DE aneuploidy; gene expression; colony morphology; RNA-seq ID SACCHAROMYCES-CEREVISIAE; PSEUDOHYPHAL DIFFERENTIATION; ANEUPLOIDY UNDERLIES; INVASIVE GROWTH; READ ALIGNMENT; NONCODING RNA; YEAST-CELLS; MAP KINASE; TRANSCRIPTION; REGULATORS AB Aneuploidy, a state in which the chromosome number deviates from a multiple of the haploid count, significantly impacts human health. The phenotypic consequences of aneuploidy are believed to arise from gene expression changes associated with the altered copy number of genes on the aneuploid chromosomes. To dissect the mechanisms underlying altered gene expression in aneuploids, we used RNA-seq to measure transcript abundance in colonies of the haploid Saccharomyces cerevisiae strain F45 and two aneuploid derivatives harboring disomies of chromosomes XV and XVI. F45 colonies display complex "fluffy" morphologies, while the disomic colonies are smooth, resembling laboratory strains. Our two disomes displayed similar transcriptional profiles, a phenomenon not driven by their shared smooth colony morphology nor simply by their karyotype. Surprisingly, the environmental stress response (ESR) was induced in F45, relative to the two disomes. We also identified genes whose expression reflected a nonlinear interaction between the copy number of a transcriptional regulatory gene on chromosome XVI, DIG1, and the copy number of other chromosome XVI genes. DIG1 and the remaining chromosome XVI genes also demonstrated distinct contributions to the effect of the chromosome XVI disome on ESR gene expression. Expression changes in aneuploids appear to reflect a mixture of effects shared between different aneuploidies and effects unique to perturbing the copy number of particular chromosomes, including nonlinear copy number interactions between genes. The balance between these two phenomena is likely to be genotype-and environment-specific. C1 [Cromie, Gareth A.; Tan, Zhihao; Jeffery, Eric W.; Dudley, Aimee M.] Pacific Northwest Res Inst, 720 Broadway, Seattle, WA 98122 USA. [Tan, Zhihao] Agcy Sci Technol & Res, Inst Med Biol, Singapore 138648, Singapore. [Hays, Michelle; Dudley, Aimee M.] Univ Washington, Mol & Cellular Biol Program, Seattle, WA 98195 USA. RP Dudley, AM (reprint author), Pacific Northwest Res Inst, 720 Broadway, Seattle, WA 98122 USA. EM aimee.dudley@gmail.com OI Dudley, Aimee/0000-0003-3644-0625 FU National Institutes of Health [P50 GM076547]; Institute for Systems Biology; University of Luxembourg; Agency for Science, Technology and Research, Singapore FX We thank Maitreya Dunham for helpful discussions. This work was funded by a grant from the National Institutes of Health (P50 GM076547) and a strategic partnership between the Institute for Systems Biology and the University of Luxembourg. Z.T. was funded by the Agency for Science, Technology and Research, Singapore. NR 53 TC 0 Z9 0 U1 0 U2 0 PU GENETICS SOCIETY AMERICA PI BETHESDA PA 9650 ROCKVILLE AVE, BETHESDA, MD 20814 USA SN 2160-1836 J9 G3-GENES GENOM GENET JI G3-Genes Genomes Genet. PD JAN PY 2017 VL 7 IS 1 BP 233 EP 246 DI 10.1534/g3.116.036160 PG 14 WC Genetics & Heredity SC Genetics & Heredity GA EI0YE UT WOS:000392200800020 PM 27836908 ER PT J AU Qi, JJ Wang, JH Liu, H Dimitrovski, AD AF Qi, Junjian Wang, Jianhui Liu, Hui Dimitrovski, Aleksandar D. TI Nonlinear Model Reduction in Power Systems by Balancing of Empirical Controllability and Observability Covariances SO IEEE TRANSACTIONS ON POWER SYSTEMS LA English DT Article DE Balanced truncation; controllability; empirical controllability covariance; empirical observability covariance; faster than real-time simulation; Galerkin projection; model reduction; nonlinear system; observability ID DYNAMIC EQUIVALENTS; CASCADING FAILURE; SIMULATION; IDENTIFICATION; AGGREGATION; SYNCHRONY; OUTAGES AB In this paper, nonlinear model reduction for power systems is performed by the balancing of empirical controllability and observability covariances that are calculated around the operating region. Unlike existing model reduction methods, the external system does not need to be linearized but is directly dealt with as a nonlinear system. A transformation is found to balance the controllability and observability covariances in order to determine which states have the greatest contribution to the input-output behavior. The original system model is then reduced by Galerkin projection based on this transformation. The proposed method is tested and validated on a system comprised of a 16-machine 68-bus system and an IEEE 50-machine 145-bus system. The results show that by using the proposed model reduction the calculation efficiency can be greatly improved; at the same time, the obtained state trajectories are close to those for directly simulating the whole system or partitioning the system while not performing reduction. Compared with the balanced truncation method based on a linearized model, the proposed nonlinear model reduction method can guarantee higher accuracy and similar calculation efficiency. It is shown that the proposed method is not sensitive to the choice of the matrices for calculating the empirical covariances. C1 [Qi, Junjian; Wang, Jianhui; Liu, Hui] Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. [Liu, Hui] Guangxi Univ, Dept Elect Engn, Nanning 530004, Peoples R China. [Dimitrovski, Aleksandar D.] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA. RP Qi, JJ (reprint author), Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. EM jqi@anl.gov; jian-hui.wang@anl.gov; hughlh@126.com; dimitro-vskia@ornl.gov OI Qi, Junjian/0000-0002-4043-9427 FU U.S. Department of Energy Office of Electricity Delivery and Energy Reliability FX This work was supported by the U.S. Department of Energy Office of Electricity Delivery and Energy Reliability. NR 51 TC 0 Z9 0 U1 1 U2 1 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8950 EI 1558-0679 J9 IEEE T POWER SYST JI IEEE Trans. Power Syst. PD JAN PY 2017 VL 32 IS 1 BP 114 EP 126 DI 10.1109/TPWRS.2016.2557760 PG 13 WC Engineering, Electrical & Electronic SC Engineering GA EH4KW UT WOS:000391741100011 ER PT J AU Qi, JJ Huang, WH Sun, K Kang, W AF Qi, Junjian Huang, Weihong Sun, Kai Kang, Wei TI Optimal Placement of Dynamic Var Sources by Using Empirical Controllability Covariance SO IEEE TRANSACTIONS ON POWER SYSTEMS LA English DT Article DE Controllability; determinant; dynamic var sources; empirical controllability covariance; fault-induced delayed voltage recovery (FIDVR); mesh adaptive direct search; NOMAD; nonlinear optimization; nonlinear system; optimal placement; voltage collapse ID VARIABLE NEIGHBORHOOD SEARCH; ADAPTIVE DIRECT SEARCH; MODEL-REDUCTION; SYSTEMS; OPTIMIZATION AB In this paper, the empirical controllability covariance (ECC), which is calculated around the considered operating condition of a power system, is applied to quantify the degree of controllability of system voltages under specific dynamic var source locations. An optimal dynamic var source placement method addressing fault-induced delayed voltage recovery (FIDVR) issues is further formulated as an optimization problem that maximizes the determinant of ECC. The optimization problem is effectively solved by the NOMAD solver, which implements the mesh adaptive direct search algorithm. The proposed method is tested on an NPCC 140-bus system and the results show that the proposed method with fault specified ECC can solve the FIDVR issue caused by the most severe contingency with fewer dynamic var sources than the voltage sensitivity index (VSI)-based method. The proposed method with fault unspecified ECC does not depend on the settings of the contingency and can address more FIDVR issues than the VSI method when placing the same number of SVCs under different fault durations. It is also shown that the proposed method can help mitigate voltage collapse. C1 [Qi, Junjian] Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. [Huang, Weihong; Sun, Kai] Univ Tennessee, Dept Elect Engn & Comp Sci, Knoxville, TN 37996 USA. [Kang, Wei] Naval Postgrad Sch, Dept Appl Math, Monterey, CA 93943 USA. RP Qi, JJ (reprint author), Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. EM jqi@anl.gov; whuangl2@utk.edu; kaisun@utk.edu; wkang@nps.edu OI Sun, Kai/0000-0002-0305-2725; Qi, Junjian/0000-0002-4043-9427 FU U.S. Department of Energy, Office of Electricity Delivery and Energy Reliability [DE-AC02-06CH11357]; Oak Ridge National Laboratory under the MOVARTI project; NSF CURENT Engineering Research Center [EEC-1041877]; Naval Research Laboratory Job order RAJH6 FX This work was supported in part by the U.S. Department of Energy, Office of Electricity Delivery and Energy Reliability under Contract DE-AC02-06CH11357, by the Oak Ridge National Laboratory under the MOVARTI project, by the NSF CURENT Engineering Research Center EEC-1041877, and by the Naval Research Laboratory Job order RAJH6. NR 39 TC 0 Z9 0 U1 1 U2 1 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8950 EI 1558-0679 J9 IEEE T POWER SYST JI IEEE Trans. Power Syst. PD JAN PY 2017 VL 32 IS 1 BP 240 EP 249 DI 10.1109/TPWRS.2016.2552481 PG 10 WC Engineering, Electrical & Electronic SC Engineering GA EH4KW UT WOS:000391741100023 ER PT J AU Molzahn, DK Josz, C Hiskens, IA Panciatici, P AF Molzahn, Daniel K. Josz, Cedric Hiskens, Ian A. Panciatici, Patrick TI A Laplacian-Based Approach for Finding Near Globally Optimal Solutions to OPF Problems SO IEEE TRANSACTIONS ON POWER SYSTEMS LA English DT Article DE Global solution; optimal power flow; semidefinite optimization ID OPTIMAL POWER-FLOW; RELAXATIONS; NETWORKS; OPTIMIZATION; SPARSITY; MATRIX AB A semidefinite programming (SDP) relaxation globally solves many optimal power flow (OPF) problems. For other OPF problems where the SDP relaxation only provides a lower bound on the objective value rather than the globally optimal decision variables, recent literature has proposed a penalization approach to find feasible points that are often nearly globally optimal. A disadvantage of this penalization approach is the need to specify penalty parameters. This paper presents an alternative approach that algorithmically determines a penalization appropriate for many OPF problems. The proposed approach constrains the generation cost to be close to the lower bound from the SDP relaxation. The objective function is specified using iteratively determined weights for a Laplacian matrix. This approach yields feasible points to the OPF problem that are guaranteed to have objective values near the global optimum due to the constraint on generation cost. The proposed approach is demonstrated on both small OPF problems and a variety of large test cases representing portions of European power systems. C1 [Molzahn, Daniel K.] Argonne Natl Lab, Div Energy Syst, Lemont, IL 60439 USA. [Josz, Cedric; Panciatici, Patrick] Reseau Transport Elect, R&D Dept, F-78000 Versailles, France. [Hiskens, Ian A.] Univ Michigan, Dept Elect Engn & Comp Sci, Ann Arbor, MI 48109 USA. RP Molzahn, DK (reprint author), Argonne Natl Lab, Div Energy Syst, Lemont, IL 60439 USA. EM dmolzahn@anl.gov; cedric.josz@rte-france.com; hiskens@umich.edu; patrick.panciatici@rte-france.com FU Dow Postdoctoral Fellowship in Sustainability; ARPA-E Grant [DE-AR0000232]; Los Alamos National Laboratory [270958] FX This work was supported in part by the Dow Postdoctoral Fellowship in Sustainability, in part by ARPA-E Grant DE-AR0000232, and in part by Los Alamos National Laboratory subcontract 270958. NR 37 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8950 EI 1558-0679 J9 IEEE T POWER SYST JI IEEE Trans. Power Syst. PD JAN PY 2017 VL 32 IS 1 BP 305 EP 315 DI 10.1109/TPWRS.2016.2550520 PG 11 WC Engineering, Electrical & Electronic SC Engineering GA EH4KW UT WOS:000391741100028 ER PT J AU Qiu, F Li, ZG Wang, JH AF Qiu, Feng Li, Zhigang Wang, Jianhui TI A Data-Driven Approach to Improve Wind Dispatchability SO IEEE TRANSACTIONS ON POWER SYSTEMS LA English DT Article DE Chance constraint; data driven; mixed-integer linear program; wind dispatchability ID POWER-SYSTEMS; ROBUST OPTIMIZATION; GENERATION; FORMULATIONS; UNCERTAINTY; PROGRAMS AB Wind power has been treated as a non-dispatchable resource until recent development of active wind dispatch strategies in several electricity markets. In markets such as ISO New England, a dispatch range for each wind farm is determined based on security analysis. Wind power will be fully absorbed unless it is out of the ranges. This approach, though aiming at improving wind utilization with system security considered, relies solely on wind power forecasting, which could be inaccurate by nature, and might result in unnecessary wind curtailment. In our work, we recognize the discrepancy between wind power forecast and the actual wind power dispatched and develop a data-driven approach to better capture the uncertainties in wind power dispatch. The computational experiments demonstrate that the dispatch ranges determined by our data-driven approach can dispatch more wind without endangering the system security and that solution is also efficient. C1 [Qiu, Feng; Wang, Jianhui] Argonne Natl Lab, Div Energy Syst, Lemont, IL 60439 USA. [Li, Zhigang] South China Univ Technol, Sch Elect Power, Guangzhou 510641, Guangdong, Peoples R China. RP Li, ZG (reprint author), South China Univ Technol, Sch Elect Power, Guangzhou 510641, Guangdong, Peoples R China. EM fqiu@anl.gov; lizg163@126.com; jianhui.wang@anl.gov FU U.S. Department of Energy, Office of Electricity Delivery and Reliable Energy [DE-AC02-06CHI1357] FX The work of Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Electricity Delivery and Reliable Energy, under contract DE-AC02-06CHI1357. NR 28 TC 0 Z9 0 U1 4 U2 4 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8950 EI 1558-0679 J9 IEEE T POWER SYST JI IEEE Trans. Power Syst. PD JAN PY 2017 VL 32 IS 1 BP 421 EP 429 DI 10.1109/TPWRS.2016.2554629 PG 9 WC Engineering, Electrical & Electronic SC Engineering GA EH4KW UT WOS:000391741100039 ER PT J AU Zlotnik, A Roald, L Backhaus, S Chertkov, M Andersson, G AF Zlotnik, Anatoly Roald, Line Backhaus, Scott Chertkov, Michael Andersson, Goran TI Coordinated Scheduling for Interdependent Electric Power and Natural Gas Infrastructures SO IEEE TRANSACTIONS ON POWER SYSTEMS LA English DT Article DE Natural gas; power generation scheduling; power system security; optimal control ID OPTIMIZATION; SYSTEMS; NETWORK; FLOW; OPERATION; SECURITY; MODEL AB The extensive installation of gas-fired power plants in many parts of the world has led electric systems to depend heavily on reliable gas supplies. The use of gas-fired generators for peak load and reserve provision causes high intraday variability in withdrawals from high-pressure gas transmission systems. Such variability can lead to gas price fluctuations and supply disruptions that affect electric generator dispatch, electricity prices, and threaten the security of power systems and gas pipelines. These infrastructures function on vastly different spatio-temporal scales, which prevents current practices for separate operations and market clearing from being coordinated. In this paper, we apply new techniques for control of dynamic gas flows on pipeline networks to examine day-ahead scheduling of electric generator dispatch and gas compressor operation for different levels of integration, spanning from separate forecasting, and simulation to combined optimal control. We formulate multiple coordination scenarios and develop tractable physically accurate computational implementations. These scenarios are compared using an integrated model of test networks for power and gas systems with 24 nodes and 24 pipes, respectively, which are coupled through gas-fired generators. The analysis quantifies the economic efficiency and security benefits of gas-electric coordination and dynamic gas system operation. C1 [Zlotnik, Anatoly; Backhaus, Scott; Chertkov, Michael] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Roald, Line; Andersson, Goran] ETH, Power Syst Lab, Dept Elect Engn, CH-8092 Zurich, Switzerland. RP Zlotnik, A (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM azlotnik@lanl.gov; roald@eeh.ee.ethz.ch; backhaus@lanl.gov; chertkov@lanl.gov; andersson@eeh.ee.ethz.ch FU NNSA of the U.S. Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396]; DTRA [10027-13399]; Advanced Grid Modeling Program in the U.S. Department of Energy Office of Electricity; E.U. [282775] FX This work was supported in part under the auspices of the NNSA of the U.S. Department of Energy at Los Alamos National Laboratory under contract #DE-AC52-06NA25396, in part by DTRA Basic Research Project #10027-13399, the Advanced Grid Modeling Program in the U.S. Department of Energy Office of Electricity, and project UMBRELLA under the 7th Framework Program of the E.U. under Grant #282775. Paper no. TPWRS-01463-2015. NR 46 TC 1 Z9 1 U1 8 U2 8 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8950 EI 1558-0679 J9 IEEE T POWER SYST JI IEEE Trans. Power Syst. PD JAN PY 2017 VL 32 IS 1 BP 600 EP 610 DI 10.1109/TPWRS.2016.2545522 PG 11 WC Engineering, Electrical & Electronic SC Engineering GA EH4KW UT WOS:000391741100056 ER PT J AU Dvorkin, Y Fernandez-Blanco, R Kirschen, DS Pandzic, H Watson, JP Silva-Monroy, CA AF Dvorkin, Yury Fernandez-Blanco, Ricardo Kirschen, Daniel S. Pandzic, Hrvoje Watson, Jean-Paul Silva-Monroy, Cesar A. TI Ensuring Profitability of Energy Storage SO IEEE TRANSACTIONS ON POWER SYSTEMS LA English DT Article DE Bilevel optimization; distributed energy storage; energy storage investment; energy storage profitability; power system economics; power system planning; storage siting; storage sizing; wind power generation ID POWER; GENERATION AB Energy storage (ES) is a pivotal technology for dealing with the challenges caused by the integration of renewable energy sources. It is expected that a decrease in the capital cost of storage will eventually spur the deployment of large amounts of ES. These devices will provide transmission services, such as spatiotemporal energy arbitrage, i.e., storing surplus energy from intermittent renewable sources for later use by loads while reducing the congestion in the transmission network. This paper proposes a bilevel program that determines the optimal location and size of storage devices to perform this spatiotemporal energy arbitrage. This method aims to simultaneously reduce the system-wide operating cost and the cost of investments in ES while ensuring that merchant storage devices collect sufficient profits to fully recover their investment cost. The usefulness of the proposed method is illustrated using a representative case study of the ISO New England system with a prospective wind generation portfolio. C1 [Dvorkin, Yury; Fernandez-Blanco, Ricardo; Kirschen, Daniel S.] Univ Washington, Dept Elect Engn, Seattle, WA 98105 USA. [Pandzic, Hrvoje] Univ Zagreb, Fac Elect Engn & Comp, HR-10000 Zagreb, Croatia. [Watson, Jean-Paul; Silva-Monroy, Cesar A.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Dvorkin, Y (reprint author), Univ Washington, Dept Elect Engn, Seattle, WA 98105 USA. EM dvorkin@uw.edu; rfbc85@uw.edu; kirschen@uw.edu; hrvoje.pandzic@ieee.org; jwatson@sandia.gov; casilv@sandia.gov FU US DOE Energy Storage Program; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors thank Dr. Gyuk and his colleagues at the US DOE Energy Storage Program for funding this research. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. NR 38 TC 0 Z9 0 U1 6 U2 6 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8950 EI 1558-0679 J9 IEEE T POWER SYST JI IEEE Trans. Power Syst. PD JAN PY 2017 VL 32 IS 1 BP 611 EP 623 DI 10.1109/TPWRS.2016.2563259 PG 13 WC Engineering, Electrical & Electronic SC Engineering GA EH4KW UT WOS:000391741100057 ER PT J AU Wang, C Liu, F Wang, JH Qiu, F Wei, W Mei, SW Lei, SB AF Wang, Cheng Liu, Feng Wang, Jianhui Qiu, Feng Wei, Wei Mei, Shengwei Lei, Shunbo TI Robust Risk-Constrained Unit Commitment With Large-Scale Wind Generation: An Adjustable Uncertainty Set Approach SO IEEE TRANSACTIONS ON POWER SYSTEMS LA English DT Article DE Generation dispatch; risk assessment; unit commitment; wind generation uncertainty ID POWER; OPTIMIZATION; INTEGRATION; DISPATCH; MODEL AB This paper addresses two vital issues which are barely discussed in the literature on robust unit commitment (RUC): 1) how much the potential operational loss could be if the realization of uncertainty is beyond the prescribed uncertainty set; 2) how large the prescribed uncertainty set should be when it is used for RUC decision making. In this regard, a robust risk-constrained unit commitment (RRUC) formulation is proposed to cope with large-scale volatile and uncertain wind generation. Differing from existing RUC formulations, the wind generation uncertainty set in RRUC is adjustable via choosing diverse levels of operational risk. By optimizing the uncertainty set, RRUC can allocate operational flexibility of power systems over spatial and temporal domains optimally, reducing operational cost in a risk-constrained manner. Moreover, since impact of wind generation realization out of the prescribed uncertainty set on operational risk is taken into account, RRUC outperforms RUC in the case of rare events. The traditional column and constraint generation (C&CG) and two algorithms based on C&CG are adopted to solve the RRUC. As the proposed algorithms are quite general, they can also apply to other RUC models to improve their computational efficiency. Simulations on a modified IEEE 118-bus system demonstrate the effectiveness and efficiency of the proposed methodology. C1 [Wang, Cheng; Liu, Feng; Wei, Wei; Mei, Shengwei] Tsinghua Univ, Dept Elect Engn & Appl Elect Technol, State Key Lab Power Syst, Beijing 100084, Peoples R China. [Wang, Jianhui; Qiu, Feng] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Lei, Shunbo] Univ Hong Kong, Dept Elect & Elect Engn, Pokfulam, Hong Kong, Peoples R China. RP Liu, F (reprint author), Tsinghua Univ, Dept Elect Engn & Appl Elect Technol, State Key Lab Power Syst, Beijing 100084, Peoples R China. EM c-wl2@mails.tsinghua.edu.cn; lfeng@tsinghua.edu.cn; jianhui.wang@anl.gov; leishunbo@eee.hku.hk FU China State Grid Corp Science and Technology Project [SGSXDKY-DWKJ2015-001]; Foundation for Innovative Research Groups of the National Natural Science Foundation of China [51321005]; Special Fund of National Basic Research Program of China [2012CB215103]; China Scholarship Council; U.S. Department of Energy's Office of Electricity Delivery and Energy Reliability FX This work was supported in part by the China State Grid Corp Science and Technology Project under Grant SGSXDKY-DWKJ2015-001, in part by the Foundation for Innovative Research Groups of the National Natural Science Foundation of China under Grant 51321005, in part by the Special Fund of National Basic Research Program of China under Grant 2012CB215103, and in part by the fund of China Scholarship Council. The work of J. Wang and F. Qiu was supported by the U.S. Department of Energy's Office of Electricity Delivery and Energy Reliability. Paper no. TPWRS-01716-2015. (Corresponding author. Feng Liu.) NR 31 TC 0 Z9 0 U1 4 U2 4 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8950 EI 1558-0679 J9 IEEE T POWER SYST JI IEEE Trans. Power Syst. PD JAN PY 2017 VL 32 IS 1 BP 723 EP 733 DI 10.1109/TPWRS.2016.2564422 PG 11 WC Engineering, Electrical & Electronic SC Engineering GA EH4KW UT WOS:000391741100067 ER PT J AU Hao, H Corbin, CD Kalsi, K Pratt, RG AF Hao, He Corbin, Charles D. Kalsi, Karanjit Pratt, Robert G. TI Transactive Control of Commercial Buildings for Demand Response SO IEEE TRANSACTIONS ON POWER SYSTEMS LA English DT Article DE Commercial buildings; demand response; HVAC systems; market mechanism; transactive control ID ELECTRICITY MARKETS; ANCILLARY SERVICE; COOLING COILS; HVAC SYSTEMS; ENERGY; LOADS; OPTIMIZATION; EQUILIBRIUM; MANAGEMENT AB Transactive control is a type of distributed control strategy that uses market mechanisms to engage self-interested responsive loads to achieve power balance in the electrical power grid. In this paper, we propose a transactive control approach of commercial building heating, ventilation, and air-conditioning (HVAC) systems for demand response. We first describe the system models, and identify their model parameters using data collected from systems engineering building (SEB) located on our Pacific Northwest National Laboratory campus. We next present a transactive control market structure for commercial building HVAC systems, and describe its agent bidding and market clearing strategies. Several case studies are performed in a simulation environment using building controls virtual test bed (BCVTB) and calibrated SEB EnergyPlus model. We show that the proposed transactive control approach is very effective at peak shaving, load shifting, and strategic conservation for commercial building HVAC systems. C1 [Hao, He; Corbin, Charles D.; Kalsi, Karanjit; Pratt, Robert G.] Pacific Northwest Natl Lab, Elect Infrastruct & Bldg Div, Richland, WA 99354 USA. RP Hao, H (reprint author), Pacific Northwest Natl Lab, Elect Infrastruct & Bldg Div, Richland, WA 99354 USA. EM He.Hao@pnnl.gov; Charles.Corbin@pnnl.gov; Karanjit.Kalsi@pnnl.gov; Robert.Pratt@pnnl.gov NR 49 TC 0 Z9 0 U1 3 U2 3 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8950 EI 1558-0679 J9 IEEE T POWER SYST JI IEEE Trans. Power Syst. PD JAN PY 2017 VL 32 IS 1 BP 774 EP 783 DI 10.1109/TPWRS.2016.2559485 PG 10 WC Engineering, Electrical & Electronic SC Engineering GA EH4KW UT WOS:000391741100072 ER PT J AU Beeson, M Wos, L AF Beeson, Michael Wos, Larry TI Finding Proofs in Tarskian Geometry SO JOURNAL OF AUTOMATED REASONING LA English DT Article DE Automated deduction; Tarski; Geometry; Theorem proving ID SYSTEM AB We report on a project to use a theorem prover to find proofs of the theorems in Tarskian geometry. These theorems start with fundamental properties of betweenness, proceed through the derivations of several famous theorems due to Gupta and end with the derivation from Tarski's axioms of Hilbert's 1899 axioms for geometry. They include the four challenge problems left unsolved by Quaife, who two decades ago found some OTTER proofs in Tarskian geometry (solving challenges issued in Wos's 1998 book). There are 212 theorems in this collection. We were able to find OTTER proofs of all these theorems. We developed a methodology for the automated preparation and checking of the input files for those theorems, to ensure that no human error has corrupted the formal development of an entire theory as embodied in two hundred input files and proofs. We distinguish between proofs that were found completely mechanically (without reference to the steps of a book proof) and proofs that were constructed by some technique that involved a human knowing the steps of a book proof. Proofs of length 40-100, roughly speaking, are difficult exercises for a human, and proofs of 100-250 steps belong in a Ph.D. thesis or publication. 29 of the proofs in our collection are longer than 40 steps, and ten are longer than 90 steps. We were able to derive completely mechanically all but 26 of the 183 theorems that have "short" proofs (40 or fewer deduction steps). We found proofs of the rest, as well as the 29 "hard" theorems, using a method that requires consulting the book proof at the outset. Our "subformula strategy" enabled us to prove four of the 29 hard theorems completely mechanically. These are Ph.D. level proofs, of length up to 108. C1 [Beeson, Michael] San Jose State Univ, San Jose, CA 95192 USA. [Wos, Larry] Argonne Natl Lab, Lemont, IL USA. RP Beeson, M (reprint author), San Jose State Univ, San Jose, CA 95192 USA. EM profbeeson@gmail.com; wos@mcs.anl.gov OI Beeson, Michael/0000-0001-9259-1220 FU U.S. Department of Energy, Office of Science [DE-ACO2-06CH11357] FX This material was based in part on work supported by the U.S. Department of Energy, Office of Science, under contract DE-ACO2-06CH11357. NR 26 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0168-7433 EI 1573-0670 J9 J AUTOM REASONING JI J. Autom. Reasoning PD JAN PY 2017 VL 58 IS 1 SI SI BP 181 EP 207 DI 10.1007/s10817-016-9392-2 PG 27 WC Computer Science, Artificial Intelligence SC Computer Science GA EI3JT UT WOS:000392387400008 ER PT J AU Park, Y Pachepsky, Y Hong, EM Shelton, D Coppock, C AF Park, Yongeun Pachepsky, Yakov Hong, Eun-Mi Shelton, Daniel Coppock, Cary TI Escherichia coli Release from Streambed to Water Column during Baseflow Periods: A Modeling Study SO JOURNAL OF ENVIRONMENTAL QUALITY LA English DT Article ID FECAL-COLIFORM; MICROBIAL TRANSPORT; MODIFIED SWAT; FLOOD EVENTS; LAND-USE; SEDIMENT; BACTERIA; CONTAMINATION; FATE; MICROORGANISMS AB Streambed sediments can harbor large Escherichia coli populations that are released into the water column during high-flow events. Few studies have been conducted on the rates of E. coli transfer from streambed sediment to water column in low-flow conditions in natural streams. The aim of this work was to apply the watershed-scale model SWAT (Soil and Water Assessment Tool) to a natural stream to evaluate the need to account for the E. coli release from streambed sediments during baseflow periods and to compare the results of simulating such a release by assuming predominantly passive transport, driven by groundwater influx, against simulations assuming predominantly active transport of random or chemotaxis-driven bacteria movement. Escherichia coli concentrations in water during baseflow periods were substantially underestimated when E. coli release from the streambed was attributed only to streambed sediment resuspension. When considered in addition to the release due to sediment resuspension at high flows, the active and passive release assumptions provided 42 and 4% improvement, respectively, in the RMSE of logarithms of E. coli concentrations. Estimated E. coli fluxes to water column during the baseflow periods from June to November ranged from 3.3 x 105 colony-forming units (CFU) m(-2) d(-1) in the game land area to 1.4 x 10(6) CFU m(-2) d(-1) in the mixed pasture and cropland. Results demonstrate that release of E. coli from streambed sediments during baseflow periods is substantial and that water column E. coli concentrations are dependent on not only land management practices but also on in-stream processes. C1 [Park, Yongeun] Ulsan Natl Inst Sci & Technol, Sch Urban & Environm Engn, Ulsan 689798, South Korea. [Pachepsky, Yakov; Shelton, Daniel; Coppock, Cary] USDA ARS, Environm Microbial & Food Safety Lab, Beltsville, MD 20705 USA. [Hong, Eun-Mi] ORISE, Oak Ridge, TN 37830 USA. RP Pachepsky, Y (reprint author), USDA ARS, Environm Microbial & Food Safety Lab, Beltsville, MD 20705 USA. EM yakov.pachepsky@ars.usda.gov FU Basic Core Technology Development Program for the Oceans; Basic Core Technology Development Program for the Oceans and the Polar Regions of the National Research Foundation (NRF) - Korean Ministry of Science, ICT & Future Planning [NRF-2016M1A5A1027457] FX This research was partially supported by the Basic Core Technology Development Program for the Oceans and the Polar Regions of the National Research Foundation (NRF) funded by the Korean Ministry of Science, ICT & Future Planning (NRF-2016M1A5A1027457). NR 46 TC 0 Z9 0 U1 5 U2 5 PU AMER SOC AGRONOMY PI MADISON PA 677 S SEGOE RD, MADISON, WI 53711 USA SN 0047-2425 EI 1537-2537 J9 J ENVIRON QUAL JI J. Environ. Qual. PD JAN-FEB PY 2017 VL 46 IS 1 BP 219 EP 226 DI 10.2134/jeq2016.03.0114 PG 8 WC Environmental Sciences SC Environmental Sciences & Ecology GA EI1UL UT WOS:000392271400026 PM 28177403 ER PT J AU Janak, JC Cooper, DB Bowles, AO Alamgir, AH Cooper, SP Gabriel, KP Perez, A Orman, JA AF Janak, Jud C. Cooper, Douglas B. Bowles, Amy O. Alamgir, Abul H. Cooper, Sharon P. Gabriel, Kelley P. Perez, Adriana Orman, Jean A. TI Completion of Multidisciplinary Treatment for Persistent Postconcussive Symptoms Is Associated With Reduced Symptom Burden SO JOURNAL OF HEAD TRAUMA REHABILITATION LA English DT Article DE blast injuries; mild traumatic brain injury; military personnel; posttraumatic stress disorder; rehabilitation; treatment ID TRAUMATIC BRAIN-INJURY; POSTTRAUMATIC-STRESS-DISORDER; MILITARY SERVICE MEMBERS; GOOD-OLD-DAYS; OPERATION IRAQI FREEDOM; MILD TBI; COMBAT VETERANS; PSYCHOMETRIC PROPERTIES; COMPENSATION SEEKING; NATIONAL-GUARD AB Objective: To investigate the pre- to posttreatment changes in both posttraumatic stress disorder (PTSD) and persistent postconcussive symptoms (PPCSs). Setting and Participants: We studied 257 active-duty patients with a history of mild traumatic brain injury (mTBI) who completed multidisciplinary outpatient treatment at Brooke Army Medical Center TBI Clinic from 2008 to 2013. This treatment program included cognitive rehabilitation; vestibular interventions; headache management; and integrated behavioral healthcare to address co-occurring psychiatric conditions such as PTSD, depression, and sleep disturbance. Design: A 1-group; preexperimental, pre- to posttreatment study. Main Measures: The Neurobehavioral Symptom Inventory (NSI) was used to assess PPCSs, and the PTSD Checklist-Military Version (PCL-M) was used to asses PTSD symptoms. Results: Global PPCS resolution (mean NSI: 35.0 pre vs 23.8 post; P < .0001; d = 0.72) and PTSD symptom resolution (mean PCL-M: 43.2 pre vs 37.7 post; P < .0001; d = 0.34) were statistically significant. Compared with those with only mTBI, patients with mTBI and PTSD reported greater global PPCS impairment both pretreatment (mean NSI: 48.7 vs 27.9; P < .0001) and posttreatment (mean NSI: 36.2 vs 17.4; P < .0001). After adjusting for pretreatment NSI scores, patients with comorbid PTSD reported poorer PPCS resolution than those with mTBI alone (mean NSI: 27.9 pre vs 21.7 post; P = .0009). Conclusion: We found a reduction in both self-reported PPCSs and PTSD symptoms; however, future studies are needed to identify specific components of care associated with symptom reduction. C1 [Janak, Jud C.] US Army, Oak Ridge Inst Sci & Educ, San Antonio, TX USA. [Cooper, Douglas B.] Def & Vet Brain Injury Ctr, San Antonio, TX USA. [Bowles, Amy O.] Brooke Army Med Ctr, San Antonio, TX USA. [Orman, Jean A.] US Army, Inst Surg Res, Stat & Epidemiol, San Antonio, TX USA. [Cooper, Douglas B.; Alamgir, Abul H.] Univ Texas San Antonio, Sch Publ Hlth San Antonio, San Antonio, TX USA. [Gabriel, Kelley P.; Perez, Adriana] Univ Texas Austin, Sch Publ Hlth Austin, Austin, TX 78712 USA. RP Janak, JC (reprint author), US Army, Inst Surg Res, Oak Ridge Inst Sci & Educ, 3698 Chambers Pass,Bldg 3611, San Antonio, TX 78234 USA. EM judson.c.janak.vol@mail.mil FU National Institute of Occupational and Environmental Health/Centers for Disease Control and Prevention [5T42OH008421] FX Support and funding for this study was provided by grant No. 5T42OH008421 from the National Institute of Occupational and Environmental Health/Centers for Disease Control and Prevention to the Southwest Center for Occupational and Environmental Health. In addition, this project was supported in part by an appointment to the Internship/Research Participation Program at the United States Army Institute of Surgical Research, administered by the Oak Ridge Institute for Science and Education through an interagency agreement between the US Department of Energy and the Environmental Protection Agency. The authors thank the staff at Brooke Army Medical Center Traumatic Brain Injury Clinic for their hard work and dedication. The authors also thank both the service members and their families for their service to the United States. NR 74 TC 0 Z9 0 U1 10 U2 10 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA TWO COMMERCE SQ, 2001 MARKET ST, PHILADELPHIA, PA 19103 USA SN 0885-9701 EI 1550-509X J9 J HEAD TRAUMA REHAB JI J. Head Trauma Rehabil. PD JAN-FEB PY 2017 VL 32 IS 1 BP 1 EP 15 DI 10.1097/HTR.0000000000000202 PG 15 WC Clinical Neurology; Rehabilitation SC Neurosciences & Neurology; Rehabilitation GA EI2GH UT WOS:000392304400001 PM 26709579 ER PT J AU Freppon, DJ Men, L Burkhow, SJ Petrich, JW Vela, J Smith, EA AF Freppon, Daniel J. Men, Long Burkhow, Sadie J. Petrich, Jacob W. Vela, Javier Smith, Emily A. TI Photophysical properties of wavelength-tunable methylammonium lead halide perovskite nanocrystals SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Article ID SEMICONDUCTOR QUANTUM DOTS; EFFICIENCY SOLAR-CELLS; BROMIDE PEROVSKITE; PHOTOLUMINESCENCE BLINKING; FLUORESCENCE INTERMITTENCY; PHOTOVOLTAIC PERFORMANCE; OPTICAL-PROPERTIES; POLYMER MATRIX; TRAP STATES; LOW-COST AB We present the time-correlated luminescence of isolated nanocrystals of five methylammonium lead mixedhalide perovskite compositions (CH3NH3PbBr3-xIx) that were synthesized with varying iodide and bromide anion loading. All analyzed nanocrystals had a spherical morphology with diameters in the range of 2 to 32 nm. The luminescence maxima of CH3NH3PbBr3-xIx nanocrystals were tuned to wavelengths ranging between 498 and 740 nm by varying the halide loading. Both CH3NH3PbI3 and CH3NH3PbBr3 nanocrystals exhibited no luminescence intermittency for more than 90% of the 250 s analysis time, as defined by a luminescence intensity three standard deviations above the background. The mixed halide CH3NH3PbBr0.75I0.25, CH3NH3PbBr0.50I0.50, and CH3NH3PbBr0.25I0.75 nanocrystals exhibited luminescence intermittency in 18%, 4% and 26% of the nanocrystals, respectively. Irrespective of luminescence intermittency, luminescence intensities were classified for each nanocrystal as: (a) constant, (b) multimodal, (c) photobrightening, and (d) photobleaching. Based on their photophysics, the CH3NH3PbBr3-xIx nanocrystals can be expected to be useful in a wide-range of applications where low and non-intermittent luminescence is desirable, for example as imaging probes and in films for energy conversion devices. C1 [Vela, Javier; Smith, Emily A.] Iowa State Univ, US Dept Energy, Ames Lab, Ames, IA 50011 USA. Iowa State Univ, Dept Chem, Ames, IA 50011 USA. RP Vela, J; Smith, EA (reprint author), Iowa State Univ, US Dept Energy, Ames Lab, Ames, IA 50011 USA. EM vela@iastate.edu; esmith1@iastate.edu FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences through the Ames Laboratory; U.S. Department of Energy by Iowa State University [DE-AC02-07CH11358] FX This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences through the Ames Laboratory. The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. NR 69 TC 0 Z9 0 U1 20 U2 20 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7526 EI 2050-7534 J9 J MATER CHEM C JI J. Mater. Chem. C PY 2017 VL 5 IS 1 BP 118 EP 126 DI 10.1039/c6tc03886g PG 9 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA EI3WN UT WOS:000392423200013 ER PT J AU Chang, J Karra, S Nakshatrala, KB AF Chang, J. Karra, S. Nakshatrala, K. B. TI Large-Scale Optimization-Based Non-negative Computational Framework for Diffusion Equations: Parallel Implementation and Performance Studies SO JOURNAL OF SCIENTIFIC COMPUTING LA English DT Article DE High performance computing; Anisotropic diffusion; Maximum principles; Non-negative constraint; Large-scale optimization ID MAXIMUM-PRINCIPLES; CONSTRAINT; MODEL; ROOFLINE AB It is well-known that the standard Galerkin formulation, which is often the formulation of choice under the finite element method for solving self-adjoint diffusion equations, does not meet maximum principles and the non-negative constraint for anisotropic diffusion equations. Recently, optimization-based methodologies that satisfy maximum principles and the non-negative constraint for steady-state and transient diffusion-type equations have been proposed. To date, these methodologies have been tested only on small-scale academic problems. The purpose of this paper is to systematically study the performance of the non-negative methodology in the context of high performance computing (HPC). PETSc and TAO libraries are, respectively, used for the parallel environment and optimization solvers. For large-scale problems, it is important for computational scientists to understand the computational performance of current algorithms available in these scientific libraries. The numerical experiments are conducted on the state-of-the-art HPC systems, and a single-core performance model is used to better characterize the efficiency of the solvers. Our studies indicate that the proposed non-negative computational framework for diffusion-type equations exhibits excellent strong scaling for real-world large-scale problems. This figure shows the fate of chromium after 180 days using the single-field Galerkin formulation. The white regions indicate the violation of the non-negative constraint. [GRAPHICS] . C1 [Chang, J.; Nakshatrala, K. B.] Univ Houston, Dept Civil & Environm Engn, Houston, TX 77204 USA. [Karra, S.] Los Alamos Natl Lab, Los Alamos, NM USA. RP Nakshatrala, KB (reprint author), Univ Houston, Dept Civil & Environm Engn, Houston, TX 77204 USA. EM knakshatrala@uh.edu OI Karra, Satish/0000-0001-7847-6293 FU Houston Endowment Fund; Department of Energy through Subsurface Biogeochemical Research Program; LANL LDRD program; LANL Environmental Programs Directorate FX The authors thank Matthew G. Knepley (Rice University) for his invaluable advice. The authors also thank the Los Alamos National Laboratory (LANL) Institutional Computing program. JC and KBN acknowledge the financial support from the Houston Endowment Fund and from the Department of Energy through Subsurface Biogeochemical Research Program. SK thanks the LANL LDRD program and the LANL Environmental Programs Directorate for their support. The opinions expressed in this paper are those of the authors and do not necessarily reflect that of the sponsors. NR 45 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0885-7474 EI 1573-7691 J9 J SCI COMPUT JI J. Sci. Comput. PD JAN PY 2017 VL 70 IS 1 BP 243 EP 271 DI 10.1007/s10915-016-0250-5 PG 29 WC Mathematics, Applied SC Mathematics GA EH7CM UT WOS:000391930500011 ER PT J AU Johnson, SP Korhonen, FJ Kirkland, CL Cliff, JB Belousova, EA Sheppard, S AF Johnson, Simon P. Korhonen, Fawna J. Kirkland, Christopher L. Cliff, John B. Belousova, Elena A. Sheppard, Stephen TI An isotopic perspective on growth and differentiation of Proterozoic orogenic crust: From subduction magmatism to cratonization SO LITHOS LA English DT Article DE Capricorn Orogen; Cratonization; Crustal differentiation; Proterozoic orogenic crust; Zircon-Hf isotopes; Zircon-O isotopes ID CAPRICORN OROGEN; WESTERN-AUSTRALIA; CONTINENTAL LITHOSPHERE; GASCOYNE COMPLEX; O ISOTOPES; LU-HF; ZIRCON; EVOLUTION; REWORKING; DIFFUSION AB The in situ chemical differentiation of continental crust ultimately leads to the long-term stability of the continents. This process, more commonly known as 'cratonization', is driven by deep crustal melting with the transfer of those melts to shallower regions resulting in a strongly chemically stratified crust, with a refractory, dehydrated lower portion overlain by a complementary enriched upper portion. Since the lower to mid portions of continental crust are rarely exposed, investigation of the cratonization process must be through indirect methods. In this study we use in situ Hf and O isotope compositions of both magmatic and inherited zircons from several felsic magmatic suites in the Capricorn Orogen of Western Australia to highlight the differentiation history (i.e. cratonization) of this portion of late Archean to Proterozoic orogenic crust. The Capricorn Orogen shows a distinct tectonomagmatic history that evolves from an active continental margin through to intracratonic reworking, ultimately leading to thermally stable crust that responds similarly to the bounding Archean Pilbara and Yilgarn Cratons. The majority of magmatic zircons from the main magmatic cycles have Hf isotopic compositions that are generally more evolved than CHUR, forming vertical arrays that extend to moderately radiogenic compositions. Complimentary O isotope data, also show a significant variation in composition. However, combined, these data define not only the source components from which the magmas were derived, but also a range of physio-chemical processes that operated during magma transport and emplacement. These data also identify a previously unknown crustal reservoir in the Capricorn Orogen. Crown Copyright (C) 2016 Published by Elsevier B.V. All rights reserved. C1 [Johnson, Simon P.; Korhonen, Fawna J.] Geol Survey Western Australia, Mineral House,100 Plain St, East Perth, WA 6004, Australia. [Kirkland, Christopher L.] Curtin Univ, Ctr Explorat Targeting Curtin, Dept Appl Geol, Bentley, WA 6102, Australia. [Cliff, John B.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, 3335 Innovat Blvd, Richland, WA 99354 USA. [Belousova, Elena A.] Macquarie Univ, Dept Earth & Planetary Sci, GEMOG, Sydney, NSW 2109, Australia. [Sheppard, Stephen] Curtin Univ, Dept Appl Geol, Kent St, Bentley, WA 6102, Australia. RP Johnson, SP (reprint author), Geol Survey Western Australia, Mineral House,100 Plain St, East Perth, WA 6004, Australia. EM simonpaul.johnson@dmp.wa.gov.au OI Kirkland, Christopher/0000-0003-3367-8961 NR 46 TC 1 Z9 1 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0024-4937 EI 1872-6143 J9 LITHOS JI Lithos PD JAN PY 2017 VL 268 BP 76 EP 86 DI 10.1016/j.lithos.2016.11.003 PG 11 WC Geochemistry & Geophysics; Mineralogy SC Geochemistry & Geophysics; Mineralogy GA EI7LW UT WOS:000392680400006 ER PT J AU Shokouhi, P Riviere, J Le Bas, PY Ulrich, TJ AF Shokouhi, Parisa Riviere, Jacques Le Bas, Pierre-Yves Ulrich, T. J. TI Nonlinear Acoustic Testing for Concrete Materials Evaluation SO MATERIALS EVALUATION LA English DT Article DE nonlinear acoustics; resonant ultrasound spectroscopy; scaling subtraction method; dynamic acousto-elastic testing; concrete; microcracking ID CODA WAVE INTERFEROMETRY; PROPAGATION; ELASTICITY; ROCK AB This paper summarizes the results of three nonlinear acoustic tests performed on a series of stress-damaged concrete samples. The three tests were: nonlinear resonant "ultrasound" spectroscopy (NRUS), scaling subtraction method (SSM), and dynamic acousto-elastic testing (DAET). The test samples were cut out of a large concrete block emulating common field investigation scenarios, where the quality of an existing structure was examined at different locations. One sample was left intact while the others were pressed to 10, 20, 30, 40, 60, and 70% of the (nominal) ultimate compressive strength of their common concrete mixture. NRUS was performed on all samples, whereas SSM and DAET were conducted on a subset of samples. In addition, the conventional (linear) resonant "ultrasound" spectroscopy and ultrasonic pulse velocity measurements for all samples are reported. The authors present the theoretical background of nonlinear acoustic testing, discuss the principles and outcome of each test, and compare the corresponding results of linear and nonlinear acoustic techniques. The obtained results attest to the high sensitivity of nonlinear acoustic measurements (that is, estimated nonlinear elastic material parameters) to the presence of microcracks. While NRUS, SSM, and DAET clearly differentiate between intact and moderately damaged samples, neither linear wave velocities nor (linear) dynamic elastic moduli can reliably delineate undamaged and damaged concrete. C1 [Shokouhi, Parisa] Penn State Univ, Dept Civil & Environm Engn, University Pk, PA 16802 USA. [Riviere, Jacques] Penn State Univ, Dept Geosci, University Pk, PA 16802 USA. [Le Bas, Pierre-Yves; Ulrich, T. J.] Los Alamos Natl Lab, Earth & Environm Sci 17, Detonator Technol Q6, Los Alamos, NM 87545 USA. RP Shokouhi, P (reprint author), Penn State Univ, Dept Civil & Environm Engn, University Pk, PA 16802 USA. EM parisa@engr.psu.edu; jvr5626@psu.edu; pylb@lanl.gov; tju@lanl.gov FU U.S. Department of Energy FX This work was partially supported by a grant from the U.S. Department of Energy. NR 40 TC 0 Z9 0 U1 2 U2 2 PU AMER SOC NONDESTRUCTIVE TEST PI COLUMBUS PA 1711 ARLINGATE LANE PO BOX 28518, COLUMBUS, OH 43228-0518 USA SN 0025-5327 J9 MATER EVAL JI Mater. Eval. PD JAN PY 2017 VL 75 IS 1 BP 84 EP 93 PG 10 WC Materials Science, Characterization & Testing SC Materials Science GA EH8TP UT WOS:000392045500007 ER PT J AU Barkholtz, HM Liu, DJ AF Barkholtz, Heather M. Liu, Di-Jia TI Advancements in rationally designed PGM-free fuel cell catalysts derived from metal-organic frameworks SO MATERIALS HORIZONS LA English DT Review ID OXYGEN REDUCTION REACTION; NITROGEN-DOPED CARBON; STRUCTURE-PERFORMANCE CORRELATION; ZEOLITIC IMIDAZOLATE FRAMEWORKS; HIGH ELECTROCATALYTIC ACTIVITY; INFINITE POLYMERIC FRAMEWORKS; DENSITY-FUNCTIONAL THEORY; O-2 ELECTRO-REDUCTION; N-C CATALYSTS; POROUS CARBON AB Over the past several years, metal-organic framework (MOF)-derived platinum group metal free (PGM-free) electrocatalysts have gained considerable attention due to their high efficiency and low cost as potential replacement for platinum in catalyzing oxygen reduction reaction (ORR). In this review, we summarize the recent advancements in design, synthesis and characterization of MOF-derived ORR catalysts and their performances in acidic and alkaline media. We also discuss the key challenges such as durability and activity enhancement critical in moving forward this emerging electrocatalyst science. C1 [Barkholtz, Heather M.; Liu, Di-Jia] Argonne Natl Lab, Chem Sci & Engn, 9700 Cass Ave, Lemont, IL 60439 USA. [Barkholtz, Heather M.] Sandia Natl Labs, Energy Storage Technol & Syst Grp, POB 5800, Albuquerque, NM 87158 USA. RP Liu, DJ (reprint author), Argonne Natl Lab, Chem Sci & Engn, 9700 Cass Ave, Lemont, IL 60439 USA. EM djliu@anl.gov FU U.S. Department of Energy's Office of Science; Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office FX We wish to acknowledge the financial support by the U.S. Department of Energy's Office of Science and the Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office. NR 175 TC 1 Z9 1 U1 44 U2 44 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2051-6347 EI 2051-6355 J9 MATER HORIZ JI Mater. Horizons PY 2017 VL 4 IS 1 BP 20 EP 37 DI 10.1039/c6mh00344c PG 18 WC Chemistry, Multidisciplinary; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EI4QI UT WOS:000392478000002 ER PT J AU Wang, J Ma, ZH Carr, SA Mertins, P Zhang, H Zhang, Z Chan, DW Ellis, MJC Townsend, RR Smith, RD McDermott, JE Chen, X Paulovich, AG Boja, ES Mesri, M Kinsinger, CR Rodriguez, H Rodland, KD Liebler, DC Zhang, B AF Wang, Jing Ma, Zihao Carr, Steven A. Mertins, Philipp Zhang, Hui Zhang, Zhen Chan, Daniel W. Ellis, Matthew J. C. Townsend, R. Reid Smith, Richard D. McDermott, Jason E. Chen, Xian Paulovich, Amanda G. Boja, Emily S. Mesri, Mehdi Kinsinger, Christopher R. Rodriguez, Henry Rodland, Karin D. Liebler, Daniel C. Zhang, Bing TI Proteome Profiling Outperforms Transcriptome Profiling for Coexpression Based Gene Function Prediction SO MOLECULAR & CELLULAR PROTEOMICS LA English DT Article ID BREAST-CANCER; PROTEOGENOMIC CHARACTERIZATION; EXPRESSION PROFILES; MICROARRAY DATA; RNA; NETWORKS; GENOME; QUANTIFICATION; ASSOCIATION; COMPLEMENT AB Coexpression of mRNAs under multiple conditions is commonly used to infer cofunctionality of their gene products despite well-known limitations of this "guilt-by-association" (GBA) approach. Recent advancements in mass spectrometry-based proteomic technologies have enabled global expression profiling at the protein level; however, whether proteome profiling data can outperform transcriptome profiling data for coexpression based gene function prediction has not been systematically investigated. Here, we address this question by constructing and analyzing mRNA and protein coexpression networks for three cancer types with matched mRNA and protein profiling data from The Cancer Genome Atlas (TCGA) and the Clinical Proteomic Tumor Analysis Consortium (CPTAC). Our analyses revealed a marked difference in wiring between the mRNA and protein coexpression networks. Whereas protein coexpression was driven primarily by functional similarity between coexpressed genes, mRNA coexpression was driven by both cofunction and chromosomal colocalization of the genes. Functionally coherent mRNA modules were more likely to have their edges preserved in corresponding protein networks than functionally incoherent mRNA modules. Proteomic data strengthened the link between gene expression and function for at least 75% of Gene Ontology (GO) biological processes and 90% of KEGG pathways. A web application Gene2Net (http://cptac.gene2net.org) developed based on the three protein coexpression networks revealed novel gene-function relationships, such as linking ERBB2 (HER2) to lipid biosynthetic process in breast cancer, identifying PLG as a new gene involved in complement activation, and identifying AEBP1 as a new epithelial-mesenchymal transition (EMT) marker. Our results demonstrate that proteome profiling outperforms transcriptome profiling for coexpression based gene function prediction. Proteomics should be integrated if not preferred in gene function and human disease studies. C1 [Wang, Jing; Ma, Zihao; Zhang, Bing] Vanderbilt Univ, Med Ctr, Dept Biomed Informat, Nashville, TN 37232 USA. [Wang, Jing; Ellis, Matthew J. C.; Zhang, Bing] Baylor Coll Med, Lester & Sue Smith Breast Ctr, Houston, TX 77030 USA. [Wang, Jing; Zhang, Bing] Baylor Coll Med, Dept Mol & Human Genet, Houston, TX 77030 USA. [Carr, Steven A.; Mertins, Philipp] Broad Inst MIT & Harvard, Cambridge, MA 02142 USA. [Zhang, Hui; Zhang, Zhen; Chan, Daniel W.] Johns Hopkins Med Inst, Dept Pathol, Baltimore, MD 21205 USA. [Ellis, Matthew J. C.] Baylor Coll Med, Dept Med, Houston, TX 77030 USA. [Townsend, R. Reid] Washington Univ, Sch Med, Dept Internal Med, St Louis, MO 63110 USA. [Smith, Richard D.; McDermott, Jason E.; Rodland, Karin D.] Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Chen, Xian] Univ N Carolina, 130 Mason Farm Rd, Chapel Hill, NC 27599 USA. [Paulovich, Amanda G.] Fred Hutchinson Canc Res Ctr, Clin Res Div, 1100 Eastlake Ave East, Seattle, WA 98109 USA. [Boja, Emily S.; Mesri, Mehdi; Kinsinger, Christopher R.; Rodriguez, Henry] NCI, Off Canc Clin Prote Res, Bethesda, MD 20892 USA. [Liebler, Daniel C.] Vanderbilt Univ, Dept Biochem, Nashville, TN 37232 USA. [Liebler, Daniel C.] Vanderbilt Ingram Canc Ctr, Jim Ayers Inst Precancer Detect & Diag, Nashville, TN 37232 USA. RP Zhang, B (reprint author), Vanderbilt Univ, Dept Biomed Informat, Sch Med, 2525 West End Ave,Suite 1475, Nashville, TN 37203 USA. EM bing.zhang@vanderbilt.edu RI Smith, Richard/J-3664-2012 OI Smith, Richard/0000-0002-2381-2349 FU National Cancer Institute (NCI) CPTAC [U24CA159988, U24CA160034, U24CA160019, U24CA160036, U24CA160035]; Leidos Biomedical Research, Inc. [13XS029, 15X038]; Cancer Prevention & Research Institutes of Texas [RR160027]; McNair Medical Institute at Baylor College of Medicine; NCI CPTAC consortium FX This work was supported by National Cancer Institute (NCI) CPTAC awards U24CA159988, U24CA160034, U24CA160019, U24CA160036, and U24CA160035, and by contract 13XS029 and 15X038 from Leidos Biomedical Research, Inc. B.Z. and J.W. are partially supported by grant RR160027 from the Cancer Prevention & Research Institutes of Texas and funding from the McNair Medical Institute at Baylor College of Medicine. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health. This work is supported by the NCI CPTAC consortium. A complete list of the consortium members can be found in supplemental Text S1. NR 55 TC 0 Z9 0 U1 3 U2 3 PU AMER SOC BIOCHEMISTRY MOLECULAR BIOLOGY INC PI BETHESDA PA 9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3996 USA SN 1535-9476 EI 1535-9484 J9 MOL CELL PROTEOMICS JI Mol. Cell. Proteomics PD JAN PY 2017 VL 16 IS 1 BP 121 EP 134 DI 10.1074/mcp.M116.060301 PG 14 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA EI0ZU UT WOS:000392205300010 PM 27836980 ER PT J AU Lee, JA Hacker, JP Delle Monache, L Kosovic, B Clifton, A Vandenberghe, F Rodrigo, JS AF Lee, Jared A. Hacker, Joshua P. Delle Monache, Luca Kosovic, Branko Clifton, Andrew Vandenberghe, Francois Rodrigo, Javier Sanz TI Improving Wind Predictions in the Marine Atmospheric Boundary Layer through Parameter Estimation in a Single-Column Model SO MONTHLY WEATHER REVIEW LA English DT Article ID 4-DIMENSIONAL DATA ASSIMILATION; AREA MESOSCALE MODEL; KALMAN-FILTER; SURFACE-WAVES; ENSEMBLE-FILTER; DOPPLER LIDAR; SEA; FORECASTS; PBL; SIMULATIONS AB A current barrier to greater deployment of offshore wind turbines is the poor quality of numerical weather prediction model wind and turbulence forecasts over open ocean. The bulk of development for atmospheric boundary layer (ABL) parameterization schemes has focused on land, partly because of a scarcity of observations over ocean. The 100-m FINO1 tower in the North Sea is one of the few sources worldwide of atmospheric profile observations from the sea surface to turbine hub height. These observations are crucial to developing a better understanding and modeling of physical processes in the marine ABL. In this study the WRF single-column model (SCM) is coupled with an ensemble Kalman filter from the Data Assimilation Research Testbed (DART) to create 100-member ensembles at the FINO1 location. The goal of this study is to determine the extent to which model parameter estimation can improve offshore wind forecasts. Combining two datasets that provide lateral forcing for the SCM and two methods for determining z(0), the time-varying sea surface roughness length, four WRF-SCM/DART experiments are conducted during the October-December 2006 period. The two methods for determining z(0) are the default Fairall-adjusted Charnock formulation in WRF and use of the parameter estimation techniques to estimate z(0) in DART. Using DART to estimate z(0) is found to reduce 1-h forecast errors of wind speed over the Charnock-Fairall z(0) ensembles by 4%-22%. However, parameter estimation of z(0) does not simultaneously reduce turbulent flux forecast errors, indicating limitations of this approach and the need for new marine ABL parameterizations. C1 [Lee, Jared A.; Hacker, Joshua P.; Delle Monache, Luca; Kosovic, Branko; Vandenberghe, Francois] Natl Ctr Atmospher Res, Res Applicat Lab, POB 3000, Boulder, CO 80307 USA. [Clifton, Andrew] Natl Renewable Energy Lab, Golden, CO USA. [Rodrigo, Javier Sanz] Ctr Nacl Energias Renovables, Sarriguren, Spain. RP Lee, JA (reprint author), Natl Ctr Atmospher Res, Res Applicat Lab, POB 3000, Boulder, CO 80307 USA. EM jaredlee@ucar.edu FU National Science Foundation; U.S. Department of Energy [DE-EE0005374] FX This project was funded by the U.S. Department of Energy under Contract DE-EE0005374. We would like to acknowledge high-performance computing support on Yellowstone (ark:/85065/d7wd3xhc) provided by NCAR's Computational and Information Systems Laboratory, which is sponsored by the National Science Foundation. Additionally, several of the analysis and plotting scripts were coded using the NCAR Command Language (NCL; doi: 10.5065/D6WD3XH5). FINO1 data were provided by the German Bundesamt fur Seeschifffahrt und Hydrographie under agreements with the National Renewable Energy Laboratory (NREL) and NCAR. We thank the Danish Meteorological Institute (DMI) for providing the high-resolution SST analyses for the region around northern Europe. The authors also thank Sue Ellen Haupt (NCAR), Terri Marshburn (NREL), NR 64 TC 0 Z9 0 U1 5 U2 5 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0027-0644 EI 1520-0493 J9 MON WEATHER REV JI Mon. Weather Rev. PD JAN PY 2017 VL 145 IS 1 BP 5 EP 24 DI 10.1175/MWR-D-16-0063.1 PG 20 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EI3SP UT WOS:000392411900002 ER PT J AU Liu, G Liu, YG Endo, S AF Liu, Gang Liu, Yangang Endo, Satoshi TI Evaluation of surface flux parameterizations with long-term ARM observations (vol 141, pg 773, 2013) SO MONTHLY WEATHER REVIEW LA English DT Correction C1 [Liu, Gang; Liu, Yangang; Endo, Satoshi] Brookhaven Natl Lab, Upton, NY 11973 USA. [Liu, Gang] Nanjing Univ, Sch Atmospher Sci, Nanjing, Jiangsu, Peoples R China. RP Liu, G (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA.; Liu, G (reprint author), Nanjing Univ, Sch Atmospher Sci, Nanjing, Jiangsu, Peoples R China. EM gangliu@nju.edu.cn NR 1 TC 0 Z9 0 U1 0 U2 0 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0027-0644 EI 1520-0493 J9 MON WEATHER REV JI Mon. Weather Rev. PD JAN PY 2017 VL 145 IS 1 BP 405 EP 409 DI 10.1175/MWR-D-16-0005.1 PG 5 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EI3SP UT WOS:000392411900023 ER PT J AU Severa, W Parekh, O James, CD Aimone, JB AF Severa, William Parekh, Ojas James, Conrad D. Aimone, James B. TI A Combinatorial Model for Dentate Gyrus Sparse Coding SO NEURAL COMPUTATION LA English DT Article ID ADULT NEUROGENESIS; PATTERN SEPARATION; ENTORHINAL CORTEX; GRANULE CELLS; GRID CELLS; HIPPOCAMPUS; MEMORY; STORAGE; DORSAL; SYSTEM AB The dentate gyrus forms a critical link between the entorhinal cortex and CA3 by providing a sparse version of the signal. Concurrent with this increase in sparsity, a widely accepted theory suggests the dentate gyrus performs pattern separationsimilar inputs yield decorrelated outputs. Although an active region of study and theory, few logically rigorous arguments detail the dentate gyrus's (DG) coding. We suggest a theoretically tractable, combinatorial model for this action. The model provides formal methods for a highly redundant, arbitrarily sparse, and decorrelated output signal.To explore the value of this model framework, we assess how suitable it is for two notable aspects of DG coding: how it can handle the highly structured grid cell representation in the input entorhinal cortex region and the presence of adult neurogenesis, which has been proposed to produce a heterogeneous code in the DG. We find tailoring the model to grid cell input yields expansion parameters consistent with the literature. In addition, the heterogeneous coding reflects activity gradation observed experimentally. Finally, we connect this approach with more conventional binary threshold neural circuit models via a formal embedding. C1 [Severa, William; Parekh, Ojas; James, Conrad D.; Aimone, James B.] Sandia Natl Labs, Ctr Res Comp, POB 5800, Albuquerque, NM 87185 USA. RP Severa, W (reprint author), Sandia Natl Labs, Ctr Res Comp, POB 5800, Albuquerque, NM 87185 USA. EM wmsever@sandia.gov; odparek@sandia.gov; cdjame@sandia.gov; jbaimon@sandia.gov FU Sandia National Laboratories' Laboratory Directed Research and Development Program under the Hardware Acceleration of Adaptive Neural Algorithms Grand Challenge; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by Sandia National Laboratories' Laboratory Directed Research and Development Program under the Hardware Acceleration of Adaptive Neural Algorithms Grand Challenge. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 37 TC 0 Z9 0 U1 1 U2 1 PU MIT PRESS PI CAMBRIDGE PA ONE ROGERS ST, CAMBRIDGE, MA 02142-1209 USA SN 0899-7667 EI 1530-888X J9 NEURAL COMPUT JI Neural Comput. PD JAN PY 2017 VL 29 IS 1 BP 94 EP 117 DI 10.1162/NECO_a_00905 PG 24 WC Computer Science, Artificial Intelligence; Neurosciences SC Computer Science; Neurosciences & Neurology GA EI1IQ UT WOS:000392230800003 PM 27764589 ER PT J AU Brake, MRW AF Brake, M. R. W. TI A reduced Iwan model that includes pinning for bolted joint mechanics SO NONLINEAR DYNAMICS LA English DT Article DE Joint mechanics; Iwan model; Pinning; Friction ID FRICTION; SYSTEMS AB Bolted joints are prevalent in most assembled structures; however, predictive models for their behavior do not exist. Calibrated models, such as the Iwan model, are able to predict the response of a jointed structure over a range of excitations once calibrated at a nominal load. The Iwan model, though, is not widely adopted due to the high computational expense of implementation. To address this, an analytical solution of the Iwan model is derived under the hypothesis that for an arbitrary load reversal, there is a new distribution of dry friction elements, which are now stuck, that approximately resemble a scaled version of the original distribution of dry friction elements. The dry friction elements internal to the Iwan model do not have a uniform set of parameters and are described by a distribution of parameters, i.e., which internal dry friction elements are stuck or slipping at a given load, that ultimately governs the behavior of the joint as it transitions from microslip to macroslip. This hypothesis allows the model to require no information from previous loading cycles. Additionally, the model is extended to include the pinning behavior inherent in a bolted joint. Modifications of the resulting framework are discussed to highlight how the constitutive model for friction can be changed (in the case of an Iwan-Stribeck formulation) or how the distribution of dry friction elements can be changed (as is the case for the Iwan plasticity model). The reduced Iwan plus pinning model is then applied to the Brake-Reu beam in order to discuss methods to deduce model parameters from experimental data. C1 [Brake, M. R. W.] Rice Univ, Houston, TX 77005 USA. [Brake, M. R. W.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Brake, MRW (reprint author), Rice Univ, Houston, TX 77005 USA. EM brake@rice.edu FU US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporations, for the US Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. NR 35 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0924-090X EI 1573-269X J9 NONLINEAR DYNAM JI Nonlinear Dyn. PD JAN PY 2017 VL 87 IS 2 BP 1335 EP 1349 DI 10.1007/s11071-016-3117-2 PG 15 WC Engineering, Mechanical; Mechanics SC Engineering; Mechanics GA EI2CD UT WOS:000392293200042 ER PT J AU Elhadj, S Yoo, JH Negres, RA Menor, MG Adams, JJ Shen, N Cross, DA Bass, IL Bude, JD AF Elhadj, Selim Yoo, Jae-hyuck Negres, Raluca A. Menor, Marlon G. Adams, John J. Shen, Nan Cross, David A. Bass, Isaac L. Bude, Jeff D. TI Optical damage performance of conductive widegap semiconductors: spatial, temporal, and lifetime modeling SO OPTICAL MATERIALS EXPRESS LA English DT Article ID LASER-DAMAGE; THIN-FILM; THRESHOLD; PULSES; MECHANISMS; INCUBATION; GAN; NM AB The optical damage performance of electrically conductive gallium nitride (GaN) and indium tin oxide (ITO) films is addressed using large area, high power laser beam exposures at 1064 nm sub-bandgap wavelength. Analysis of the laser damage process assumes that onset of damage (threshold) is determined by the absorption and heating of a nanoscale region of a characteristic size reaching a critical temperature. This model is used to rationalize semi-quantitatively the pulse width scaling of the damage threshold from picosecond to nanosecond timescales, along with the pulse width dependence of the damage threshold probability derived by fitting large beam damage density data. Multi-shot exposures were used to address lifetime performance degradation described by an empirical expression based on the single exposure damage model. A damage threshold degradation of at least 50% was observed for both materials. Overall, the GaN films tested had 5-10x higher optical damage thresholds than the ITO films tested for comparable transmission and electrical conductivity. The route to optically robust, large aperture transparent electrodes and power optoelectronics may thus involve use of next generation widegap semiconductors such as GaN. (C) 2016 Optical Society of America C1 [Elhadj, Selim; Yoo, Jae-hyuck; Negres, Raluca A.; Menor, Marlon G.; Adams, John J.; Shen, Nan; Cross, David A.; Bass, Isaac L.; Bude, Jeff D.] Lawrence Livermore Natl Lab, Phys & Life Sci & NIF & Photon Sci, 7000 East Ave, Livermore, CA 94550 USA. RP Elhadj, S (reprint author), Lawrence Livermore Natl Lab, Phys & Life Sci & NIF & Photon Sci, 7000 East Ave, Livermore, CA 94550 USA. EM elhadj2@llnl.gov FU U.S. Department of Energy (DOE) [DE-AC52-07NA27344]; Lawrence Livermore National Laboratory (LLNL); Laboratory Directed Research and Development [15-ERD-057] FX U.S. Department of Energy (DOE) (DE-AC52-07NA27344); Lawrence Livermore National Laboratory (LLNL); Laboratory Directed Research and Development grant (15-ERD-057) NR 46 TC 1 Z9 1 U1 3 U2 3 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 2159-3930 J9 OPT MATER EXPRESS JI Opt. Mater. Express PD JAN 1 PY 2017 VL 7 IS 1 BP 202 EP 212 DI 10.1364/OME.7.000202 PG 11 WC Materials Science, Multidisciplinary; Optics SC Materials Science; Optics GA EI0ZX UT WOS:000392205600021 ER PT J AU Nayyar, IH Chamberlin, SE Kaspar, TC Govind, N Chambers, SA Sushko, PV AF Nayyar, Iffat H. Chamberlin, Sara E. Kaspar, Tiffany C. Govind, Niranjan Chambers, Scott A. Sushko, Peter V. TI Effect of doping and chemical ordering on the optoelectronic properties of complex oxides: Fe2O3-V2O3 solid solutions and hetero-structures SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID DENSITY-FUNCTIONAL THEORY; PHOTOELECTROCHEMICAL PROPERTIES; HEMATITE ALPHA-FE2O3; CLUSTER CALCULATIONS; METAL-OXIDES; WATER; ABSORPTION; FILMS; TIO2; NITROGEN AB The electronic and optical properties of alpha-(Fe1-xVx)(2)O-3 at low (x = 0.04) and high (x = 0.5) doping levels are investigated using a combination of periodic and embedded cluster approaches, and time-dependent density functional theory. At low V concentrations the onset of the optical absorption is similar to 0.5 eV (i.e., nearly 1.6 eV lower than that in pure alpha-Fe2O3) and corresponds to the electron transitions from V 3d to Fe 3d* orbitals. At high V concentrations, optical absorption energies and intensities are sensitive to specific arrangements of Fe and V atoms and their spin configuration that determine Fe-V hybridization. The onset of the lowest inter-vanadium absorption band in the case of Fe2O3/V2O3 hetero-structures is as low as similar to 0.3 eV and the corresponding peak is at similar to 0.7 eV. In contrast, in the case of solid solutions this peak has lower intensity and is shifted to higher energy (similar to 1.2 eV). Analysis of the orbital character of electronic excitation suggests that Fe2O3/V2O3 hetero-structures absorb light much more effectively than random alloys, thus promoting efficient photo-induced carrier generation. These predictions can be tested in alpha-(Fe1-xVx)(2)O-3 thin films synthesized with well-controlled spatial distribution of Fe and V species. C1 [Nayyar, Iffat H.; Chamberlin, Sara E.; Kaspar, Tiffany C.; Chambers, Scott A.; Sushko, Peter V.] Pacific Northwest Natl Lab, Div Phys Sci, Phys & Computat Sci Directorate, Richland, WA 99354 USA. [Govind, Niranjan] Earth & Biol Sci Directorate, Environm Mol Div, Richland, WA 99354 USA. RP Nayyar, IH; Sushko, PV (reprint author), Pacific Northwest Natl Lab, Div Phys Sci, Phys & Computat Sci Directorate, Richland, WA 99354 USA. EM iffat.nayyar@pnnl.gov; peter.sushko@pnnl.gov RI Sushko, Peter/F-5171-2013 OI Sushko, Peter/0000-0001-7338-4146 FU U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES), Division of Chemical Sciences, Geosciences, and Biosciences [48526]; U.S. DOE, Office of Science, BES, Division of Materials Sciences and Engineering [10122]; U.S. DOE, Office of Science, BES, Division of Chemical Sciences, Geosciences, and Biosciences and the Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) program [KC-030106062653]; DOE's Office of Biological and Environmental Research [48341]; United States DOE [DE-AC05-76RL1830] FX I.H.N. and S.E.C. were supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES), Division of Chemical Sciences, Geosciences, and Biosciences under Award Number 48526. T. C. K., P. V. S. and S. A. C. were supported by the U.S. DOE, Office of Science, BES, Division of Materials Sciences and Engineering under Award Number 10122. N. G. was supported by the U.S. DOE, Office of Science, BES, Division of Chemical Sciences, Geosciences, and Biosciences and the Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) program under Award Number KC-030106062653. A portion of the research was performed using EMSL; a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL), under User Proposal Number 48341. Computations were performed using PNNL Institutional Computing (PIC) located at PNNL. PNNL is a multiprogram national laboratory operated for DOE by Battelle Memorial Institute for the United States DOE under DOE contract number DE-AC05-76RL1830. NR 64 TC 0 Z9 0 U1 6 U2 6 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2017 VL 19 IS 2 BP 1097 EP 1107 DI 10.1039/c6cp06087k PG 11 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EI3OB UT WOS:000392399400017 PM 27942648 ER PT J AU Frazer, L Schaller, RD Chang, KB Chernatynskiy, A Poeppelmeier, KR AF Frazer, Laszlo Schaller, Richard D. Chang, Kelvin B. Chernatynskiy, Aleksandr Poeppelmeier, Kenneth R. TI Seeing the invisible plasma with transient phonons in cuprous oxide SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID RESONANT BRILLOUIN-SCATTERING; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; AB-INITIO; ABSORPTION-SPECTROSCOPY; OPTICAL-ABSORPTION; COPPER VACANCIES; HOT CARRIERS; CU2O; EXCITONS AB The emission of phonons from electron-hole plasma is the primary limit on the efficiency of photovoltaic devices operating above the bandgap. In cuprous oxide (Cu2O) there is no luminescence from electron-hole plasma. Therefore, we searched for optical phonons emitted by energetic charge carriers using phonon-to-exciton upconversion transitions. We found 14 meV phonons with a lifetime of 0.916 +/- 0.008 ps and 79 meV phonons that are longer lived and overrepresented. It is surprising that the higher energy phonon has a longer lifetime. C1 [Frazer, Laszlo] UNSW Sydney, Sch Chem, Sydney, NSW 2052, Australia. [Frazer, Laszlo] Temple Univ, Dept Chem, 1901 N 13th St, Philadelphia, PA 19122 USA. [Schaller, Richard D.] Ctr Nanoscale Mat, Argonne Natl Lab, 9700 South Cass Ave,Bldg 440, Argonne, IL 60439 USA. [Schaller, Richard D.; Chang, Kelvin B.; Poeppelmeier, Kenneth R.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Chernatynskiy, Aleksandr] Missouri Univ Sci & Technol, Dept Phys, 117 Phys Bldg, Rolla, MO 65409 USA. [Poeppelmeier, Kenneth R.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 South Cass Ave, Argonne, IL 60439 USA. RP Frazer, L (reprint author), UNSW Sydney, Sch Chem, Sydney, NSW 2052, Australia.; Frazer, L (reprint author), Temple Univ, Dept Chem, 1901 N 13th St, Philadelphia, PA 19122 USA. EM pccp@laszlofrazer.com OI Frazer, Laszlo/0000-0003-3574-8003 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; NSF [DMR-1307698]; Argonne National Laboratory under U.S. Department of Energy [DE-AC36-08GO28308]; NSF MRSEC program [DMR-1121262] FX L. F. acknowledges NSF DGE-0801685 and the Institute for Sustainability and Energy at Northwestern. Use of the Center for Nanoscale Materials was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Crystal growth was supported by NSF DMR-1307698 and in part by Argonne National Laboratory under U.S. Department of Energy contract DE-AC36-08GO28308. We acknowledge the X-ray and OMM Facilities at the MRC of Northwestern, which are supported by NSF MRSEC program DMR-1121262. NR 80 TC 0 Z9 0 U1 3 U2 3 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2017 VL 19 IS 2 BP 1151 EP 1157 DI 10.1039/c6cp06532e PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EI3OB UT WOS:000392399400023 PM 27942630 ER PT J AU Figueiras, FG Karpinsky, D Tavares, PB Goncalves, JN Yanez-Vilar, S Dos Santos, AFM Franz, A Tovar, M Moreira, JA Amaral, VS AF Figueiras, F. G. Karpinsky, D. Tavares, P. B. Goncalves, J. N. Yanez-Vilar, S. Moreira Dos Santos, A. F. Franz, A. Tovar, M. Agostinho Moreira, J. Amaral, V. S. TI Novel multiferroic state and ME enhancement by breaking the AFM frustration in LuMn1-xO3 SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID HEXAGONAL MANGANITES; WEAK FERROMAGNETISM; LUMNO3; FERROELECTRICITY; ANOMALIES; ORIGIN AB This study provides a comprehensive insight into the effects of controlled off-stoichiometry on the structural and multiferroic properties of the hexagonal manganite LuMn1-xO3+delta (x = 0.02; delta similar to 0), supported by neutron powder diffraction measurements confirming single phase P6(3)cm symmetry and evidencing a relevant ferromagnetic component, below T-N similar to 90 K, which breaks the archetypal geometrically frustrated antiferromagnetic state typically ascribed to LuMnO3. The perturbations in the triangular disposition of spins prompt an additional electric polarization contribution and a clear enhancement of the magnetoelectric coupling which are in good agreement with the results of first principles calculations. In addition, Raman spectroscopy, dielectric permittivity, pyroelectric current and magnetic measurements as a function of temperature point out the precursor effects of the magnetic phase transitions involving a strong coupling between spins, lattice and electric order, even above the Neel temperature. C1 [Figueiras, F. G.; Karpinsky, D.; Goncalves, J. N.; Amaral, V. S.] Univ Aveiro, Dept Phys, P-3810193 Aveiro, Portugal. [Figueiras, F. G.; Karpinsky, D.; Goncalves, J. N.; Amaral, V. S.] Univ Aveiro, CICECO AIM, P-3810193 Aveiro, Portugal. [Figueiras, F. G.; Yanez-Vilar, S.; Agostinho Moreira, J.] Univ Porto, Inst Nanosci & Nanotechnol, IFIMUP & IN, Dept Fis Astron, P-4169007 Oporto, Portugal. [Karpinsky, D.] Natl Res Univ Elect Technol MIET, Moscow, Russia. [Karpinsky, D.] Natl Acad Sci Belarus, Sci & Pract Mat Res Ctr, Minsk, Byelarus. [Tavares, P. B.] Univ Trasos Montes & Alto Douro, Ctr Quim Vila Real, Dept Quim, ECVA, P-5001801 Vila Real, Portugal. [Moreira Dos Santos, A. F.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, POB 2008, Oak Ridge, TN 37831 USA. [Franz, A.; Tovar, M.] Helmholtz Zentrum Berlin, Hahn Meitne Pl 1, D-14109 Berlin, Germany. RP Figueiras, FG (reprint author), Univ Aveiro, Dept Phys, P-3810193 Aveiro, Portugal.; Figueiras, FG (reprint author), Univ Aveiro, CICECO AIM, P-3810193 Aveiro, Portugal.; Figueiras, FG (reprint author), Univ Porto, Inst Nanosci & Nanotechnol, IFIMUP & IN, Dept Fis Astron, P-4169007 Oporto, Portugal. EM ffigueiras@ua.pt FU FCT [PTDC/FIS/10541/2008, SFRH/BD/25011/2005, SFRH/BPD/80663/2011, SFRH/BPD/42506/2007, SFRH/BPD/82059/2011]; RSF grant [15-19-20038]; FEDER; European Union [NMI3-II-283883]; FCT/MEC [POCI-01-0145-FEDER-007679, UID/CTM/50011/2013, PTDC/FIS-NAN/0533/2012, Norte-070124-FEDER-000070] FX The authors acknowledge to thank the financial support from the FCT project PTDC/FIS/10541/2008 "MULTIFOX'', F. G. F author FCT grants SFRH/BD/25011/2005 and SFRH/BPD/80663/2011, D. V. K. author FCT grant SFRH/BPD/42506/2007 and RSF grant 15-19-20038, J. N. G. author FCT grant SFRH/BPD/82059/2011; S. Y. V. author Xunta de Galicia postdoctoral grant. This work was developed within the scope of the project CICECO Aveiro Institute of Materials, POCI-01-0145-FEDER-007679 (FCT Ref. UID/CTM/50011/2013); and through the Project PTDC/FIS-NAN/0533/2012, and by QREN, through the Project Norte-070124-FEDER-000070 Nanomateriais Multifuncionais, both financed by national funds through the FCT/MEC and when appropriate co-financed by FEDER under the PT2020 Partnership Agreement. Part of NPD measurements used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. Part of NPD measurements were supported by the European Union's Seventh Framework Programme (NMI3-II-283883). NR 35 TC 0 Z9 0 U1 7 U2 7 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2017 VL 19 IS 2 BP 1335 EP 1341 DI 10.1039/c6cp07682c PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EI3OB UT WOS:000392399400044 PM 27973632 ER PT J AU Pascal, TA Wujcik, KH Wang, DYR Balsara, NP Prendergast, D AF Pascal, Tod A. Wujcik, Kevin H. Wang, Dunyang Rita Balsara, Nitash P. Prendergast, David TI Thermodynamic origins of the solvent-dependent stability of lithium polysulfides from first principles SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; SULFUR BATTERIES; PARANEMIC CROSSOVER; ABSORPTION-SPECTRA; REDUCTION; PSEUDOPOTENTIALS; SPECIATION; EFFICIENT; PEPTIDES; CRYSTALS AB An understanding of the complex solution phase chemistry of dissolved lithium polysulfides is critical to approaches aimed at improving the cyclability and commercial viability of lithium sulfur batteries. Experimental measurements are frustrated by the versatile sulfur-sulfur bond, with spontaneous disproportionation and interconversion leading to unknown equilibrium distributions of polysulfides with varying lengths and charge states. Here, the solubility of isolated lithium polysulfides is calculated from first-principles molecular dynamics simulations. We explore the associated changes in the dissolution free energy, enthalpy and entropy in two regimes: liquid-phase monodentate solvation in dimethylformamide (DMF) and polymer-like chelation in bis(2-methoxyethyl) ether (diglyme). In both of these technologically relevant solvents, we show that the competition between enthalpy and entropy, related to specific interfacial atomic interactions, conspires to increase the relative stability of long chain dianionic species, which exist as Li+-LiSx- contact-ion-pairs. Further, we propose a mechanism of radical polysulfide stabilization in simple solvents through the reorientation of the 1st shell solvent molecules to screen electrostatic fields emanating from the solute and explain nonmonotonicity of the dissolution entropy with polysulfide length in terms of a three-shell solvation model. Our analysis provides statistical dynamics insights into polylsulfide stability, useful to understand or predict the relevant chemical species present in the solvent at low concentrations. C1 [Pascal, Tod A.; Prendergast, David] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Wujcik, Kevin H.; Balsara, Nitash P.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Wujcik, Kevin H.; Wang, Dunyang Rita; Balsara, Nitash P.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Wang, Dunyang Rita] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Balsara, Nitash P.] Lawrence Berkeley Natl Lab, Energy Technol Area, Berkeley, CA 94720 USA. RP Pascal, TA; Prendergast, D (reprint author), Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. EM tapascal@lbl.gov; dgprendergast@lbl.gov FU Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under the Batteries for Advanced Transportation Technologies [DE-AC02-05CH11231]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; Office of Science of the U.S. Dpartment of Energy, [DE-AC02-05CH11231] FX This work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under Contract DE-AC02-05CH11231 under the Batteries for Advanced Transportation Technologies. This work was performed as a user project at the Molecular Foundry, Lawrence Berkeley National Laboratory supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under the same contract. Computer simulations used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy, also under the same contract. NR 47 TC 0 Z9 0 U1 11 U2 11 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2017 VL 19 IS 2 BP 1441 EP 1448 DI 10.1039/c6cp06889h PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EI3OB UT WOS:000392399400056 PM 27982155 ER PT J AU Jimenez-Orozco, C Florez, E Moreno, A Liu, P Rodriguez, JA AF Jimenez-Orozco, Carlos Florez, Elizabeth Moreno, Andres Liu, Ping Rodriguez, Jose A. TI Acetylene adsorption on delta-MoC(001), TiC(001) and ZrC(001) surfaces: a comprehensive periodic DFT study SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID ENERGY PARTITIONING ANALYSIS; TRANSITION-METAL CARBIDES; SELECTIVE HYDROGENATION; MOLYBDENUM CARBIDE; TUNGSTEN CARBIDE; TEMPERATURE ADSORPTION; ETHYLENE HYDROGENATION; ELECTRONIC-STRUCTURE; CATALYSTS; PD(111) AB A comprehensive study of acetylene adsorption on delta-MoC(001), TiC(001) and ZrC(001) surfaces was carried out by means of calculations based on periodic density functional theory, using the Perdew-Burke-Ernzerhof exchange-correlation functional. It was found that the bonding of acetylene was significantly affected by the electronic and structural properties of the carbide surfaces. The adsorbate interacted with metal and/or carbon sites of the carbide. The interaction of acetylene with the TiC(001) and ZrC(001) surfaces was strong (binding energies higher than -3.5 eV), while moderate acetylene adsorption energies were observed on d-MoC(001) (-1.78 eV to -0.66 eV). Adsorption energies, charge density difference plots and Mulliken charges suggested that the binding of the hydrocarbon to the surface had both ionic and covalent contributions. According to the C-C bond lengths obtained, the adsorbed molecule was modified from acetylene-like into ethylene-like on the delta-MoC(001) surface (desired behavior for hydrogenation reactions) but into ethane-like on TiC(001) and ZrC(001). The obtained results suggest that the delta-MoC(001) surface is expected to have the best performance in selective hydrogenation reactions to convert alkynes into alkenes. Another advantage of delta-MoC(001) is that, after C2H2 adsorption, surface carbon sites remain available, which are necessary for H-2 dissociation. However, these sites were occupied when C2H2 was adsorbed on TiC(001) and ZrC(001), limiting their application in the hydrogenation of alkynes. C1 [Jimenez-Orozco, Carlos; Moreno, Andres] Univ Antioquia UdeA, Fac Ciencias Exactas & Nat, Inst Quim, Quim Recursos Energet & Medio Ambiente, Calle 70 52-21, Medellin, Colombia. [Florez, Elizabeth] Univ Medellin, Dept Ciencias Basicas, Carrera 87 30-65, Medellin, Colombia. [Liu, Ping; Rodriguez, Jose A.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Rodriguez, JA (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. EM rodrigez@bnl.gov FU U.S. DOE Office of Science Facility [DE-SC0012704]; Universidad de Antioquia; Colombian National Science Foundation (COLCIENCIAS) FX Part of this research was carried out at Brookhaven National Laboratory in the Chemistry Department and in the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, under Contract No. DE-SC0012704. The DFT calculations were performed using computational resources at the Center for Functional Nanomaterials, a user facility at Brookhaven National Laboratory. A. M. and C. J.-O. acknowledge the Universidad de Antioquia for the financial support through "Programa Sostenibilidad''. C. J.-O. acknowledges his PhD scholarship provided by the Colombian National Science Foundation (COLCIENCIAS). NR 45 TC 0 Z9 0 U1 12 U2 12 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2017 VL 19 IS 2 BP 1571 EP 1579 DI 10.1039/c6cp07400f PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EI3OB UT WOS:000392399400069 PM 27990527 ER PT S AU Isaac, DD Prime, MB Arakere, N AF Isaac, Daulton D. Prime, Michael B. Arakere, Nagaraj BE Quinn, S Balandraud, X TI Residual Stress Measurement of Full-Scale Jet-Engine Bearing Elements Using the Contour Method SO RESIDUAL STRESS, THERMOMECHANICS & INFRARED IMAGING, HYBRID TECHNIQUES AND INVERSE PROBLEMS, VOL 9 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT SEM Annual Conference and Exposition on Experimental and Applied Mechanics CY JUN 06-09, 2016 CL Orlando, FL SP Soc Expt Mech DE Rolling contact fatigue; Bearings; Contour method; Residual stress; Finite element model ID ALUMINUM-ALLOY; NEUTRON-DIFFRACTION; BALL-BEARINGS; STEEL; PREDICTION; FATIGUE; COMPONENTS; TENSOR; WELDS; CUT AB Compressive residual stresses provide a well-known advantage to the fatigue life of bearing materials under rolling contact fatigue (RCF), but the stresses change under fatigue loading and may later contribute to failures. Previous measurements of the depth-wise distribution of residual stresses in post-fatigue bearings with X-rays involved the time consuming process of etching to determine subsurface stresses and only in limited locations. By contrast, the contour method determines the 2D residual stress map over a full cross section. The method involves the sectioning of the part using Electrical Discharge Machining, measuring the out of plane displacements of the exposed cross section, and using the afforded field as boundary conditions on a finite element model of the component to back calculate the causative residual stress. For this investigation, the residual hoop stresses in the split inner rings of the main shaft bearing assembly of an aircraft jet engine was mapped using the contour method. Prior to measurement, the full-scale bearing made of hardened AISI M50 was subjected to RCF during engine operation. In this talk, the unique challenges of the particular measurements are discussed. The tested bearings showed effectively no residual stresses induced by the RCF, probably because they were conservatively removed from service prior to sufficient cyclic loading. A more highly loaded bearing will be measured in future work. C1 [Isaac, Daulton D.; Arakere, Nagaraj] Univ Florida, Dept Mech & Aerosp Engn, Gainesville, FL 32610 USA. [Isaac, Daulton D.; Prime, Michael B.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. RP Prime, MB (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87544 USA. EM prime@lanl.gov OI Prime, Michael/0000-0002-4098-5620 FU U.S. Department of Energy [DE-AC52-06NA25396]; Los Alamos National Laboratory FX Los Alamos National Laboratory, an affirmative action/equal opportunity employer, is operated by the Los Alamos National Security, LLC for the National Nuclear Security Administration of the U.S. Department of Energy under contract DE-AC52-06NA25396. By approving this article, the publisher recognizes that the U.S. Government retains nonexclusive, royalty-free license to publish or reproduce the published form of this contribution, or to allow others to do so, for U.S. Government purposes. Los Alamos National Laboratory requests that the publisher identify this article as work performed under the auspices of the U.S. Department of Energy. Los Alamos National Laboratory strongly supports academic freedom and a researcher's right to publish; as an institution, however, the Laboratory does not endorse the viewpoint of a publication or guarantee its technical correctness. NR 60 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-42255-8; 978-3-319-42254-1 J9 C PROC SOC EXP MECH PY 2017 BP 69 EP 81 DI 10.1007/978-3-319-42255-8_10 PG 13 WC Thermodynamics; Engineering, Mechanical; Mechanics SC Thermodynamics; Engineering; Mechanics GA BG8EL UT WOS:000392264100010 ER PT S AU Park, JS Okasinski, J AF Park, Jun-Sang Okasinski, John BE Quinn, S Balandraud, X TI Non-Destructive Internal Lattice Strain Measurement Using High Energy Synchrotron Radiation SO RESIDUAL STRESS, THERMOMECHANICS & INFRARED IMAGING, HYBRID TECHNIQUES AND INVERSE PROBLEMS, VOL 9 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT SEM Annual Conference and Exposition on Experimental and Applied Mechanics CY JUN 06-09, 2016 CL Orlando, FL SP Soc Expt Mech DE Residual stress; Lattice strain; Synchrotron X-ray; Spiral slits; Conical slits ID SLIT AB High energy synchrotron X-rays can penetrate large samples and real engineering components. Taking advantage of this capability, diffraction techniques using monochromatic X-rays have been widely used to measure the residual strains in engineering components. However, isolating a particular volume inside a large component and measuring the residual strain is a challenge when employing typical monochromatic X-ray techniques. In this work we describe a spiral slit system capable of isolating an interior volume in a polycrystalline sample and non-destructively measuring the lattice strains in the volume. An interference fit sample constructed from a Ni-based superalloy is used to demonstrate the capabilities of the system. We compare the strain results to those measured using a conical slit system, a more mature and established device. The results from several polycrystalline samples with non-cubic crystal symmetry are also presented. C1 [Park, Jun-Sang; Okasinski, John] Argonne Natl Lab, Adv Photon Source, 9700 S Cass Ave, Lemont, IL 60439 USA. RP Park, JS (reprint author), Argonne Natl Lab, Adv Photon Source, 9700 S Cass Ave, Lemont, IL 60439 USA. EM parkjs@aps.anl.gov FU DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX The authors appreciate Dr. V. Honkimaki at the European Synchrotron Radiation Facility, France for loaning the spiral slits. This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. NR 6 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-42255-8; 978-3-319-42254-1 J9 C PROC SOC EXP MECH PY 2017 BP 121 EP 126 DI 10.1007/978-3-319-42255-8_16 PG 6 WC Thermodynamics; Engineering, Mechanical; Mechanics SC Thermodynamics; Engineering; Mechanics GA BG8EL UT WOS:000392264100016 ER PT J AU Hernandez-Coronado, H Coronado, M Del-Castillo-Negrete, D AF Hernandez-Coronado, H. Coronado, M. Del-Castillo-Negrete, D. TI On the anisotropic advection-diffusion equation with time dependent coefficients SO REVISTA MEXICANA DE FISICA LA English DT Article DE Time-dependent diffusion; anisotropic media; tracer and pollutant transport ID HETEROGENEOUS POROUS-MEDIA; TRANSPORT; PROBE AB The advection-diffusion equation with time dependent velocity and anisotropic time dependent diffusion tensor is examined in regard to its non-classical transport features and to the use of a non-orthogonal coordinate system. Although this equation appears in diverse physical problems, particularly in particle transport in stochastic velocity fields and in underground porous media, a detailed analysis of its solutions is lacking. In order to study the effects of the time-dependent coefficients and the anisotropic diffusion on transport, we solve analytically the equation for an initial Dirac delta pulse. We discuss the solutions to three cases: one based on power-law correlation functions where the pulse diffuses faster than the classical rate similar to t, a second case specifically designed to display slower rate of diffusion than the classical one, and a third case to describe hydrodynamic dispersion in porous media. C1 [Hernandez-Coronado, H.] Univ Nacl Autonoma Mexico, Fac Ciencias, Dept Fis, Apartado Postal 50-542, Mexico City 04510, DF, Mexico. [Coronado, M.] Inst Mexicano Petr, Lazaro Cardenas 152, Mexico City 07730, DF, Mexico. [Del-Castillo-Negrete, D.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Hernandez-Coronado, H (reprint author), Univ Nacl Autonoma Mexico, Fac Ciencias, Dept Fis, Apartado Postal 50-542, Mexico City 04510, DF, Mexico. FU Conacyt-Sener-Hidrocarburos Fund [143935]; U.S. Department of Energy at Oak Ridge National Laboratory; U.S. Department of Energy [DE-AC05-00OR22725] FX This work has been partially supported by Conacyt-Sener-Hidrocarburos Fund through the project No. 143935. DdCN acknowledges support from the U.S. Department of Energy at Oak Ridge National Laboratory, managed by UT-Battalle, LLC, for the U.S. Department of Energy under contract DE-AC05-00OR22725. NR 26 TC 0 Z9 0 U1 2 U2 2 PU SOC MEXICANA FISICA PI COYOACAN PA APARTADO POSTAL 70-348, COYOACAN 04511, MEXICO SN 0035-001X J9 REV MEX FIS JI Rev. Mex. Fis. PD JAN-FEB PY 2017 VL 63 IS 1 BP 40 EP 48 PG 9 WC Physics, Multidisciplinary SC Physics GA EI3AQ UT WOS:000392362500007 ER PT J AU Ward, JD Bowden, M Resch, CT Eiden, GC Pemmaraju, CD Prendergast, D Duffin, AM AF Ward, Jesse D. Bowden, Mark Resch, C. Tom Eiden, Gregory C. Pemmaraju, C. D. Prendergast, David Duffin, Andrew M. TI Identifying anthropogenic uranium compounds using soft X-ray near-edge absorption spectroscopy SO SPECTROCHIMICA ACTA PART B-ATOMIC SPECTROSCOPY LA English DT Article DE Uranium; Nuclear forensics; X-ray absorption spectroscopy ID URANYL CHLORIDE; NEUTRON-DIFFRACTION; CRYSTAL-STRUCTURE; ULTRAVIOLET; HYDROLYSIS; EXCHANGE; NITRATE; UO2F2 AB Uranium ores mined for industrial use are typically acid-leached to produce yellowcake and then converted into uranium halides for enrichment and purification. These anthropogenic chemical forms of uranium are distinct from their mineral counterparts. The purpose of this study is to use soft X-ray absorption spectroscopy to characterize several common anthropogenic uranium compounds important to the nuclear fuel cycle. Chemical analyses of these compounds are important for process and environmental monitoring. X-ray absorption techniques have several advantages in this regard, including element-specificity, chemical sensitivity, and high spectral resolution. Oxygen K-edge spectra were collected for uranyl nitrate, uranyl fluoride, and uranyl chloride, and fluorine K-edge spectra were collected for uranyl fluoride and uranium tetrafluoride. Interpretation of the data is aided by comparisons to calculated spectra. The effect of hydration state on the sample, a potential complication in interpreting oxygen K-edge spectra, is discussed. These compounds have unique spectral signatures that can be used to identify unknown samples. (C) 2016 Elsevier B.V. All rights reserved. C1 [Ward, Jesse D.; Bowden, Mark; Resch, C. Tom; Eiden, Gregory C.; Pemmaraju, C. D.; Prendergast, David; Duffin, Andrew M.] Pacific Northwest Natl Lab, Mass Spectrometry Instrumentat, 902 Battelle Blvd, Richland, WA 99352 USA. RP Ward, JD (reprint author), Pacific Northwest Natl Lab, Mass Spectrometry Instrumentat, 902 Battelle Blvd, Richland, WA 99352 USA. EM Jesse.Ward@pnnl.gov FU Office of Biological and Environmental Research; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX The research described in this paper is part of the Chemical Imaging Initiative at Pacific Northwest National Laboratory. It was conducted under the Laboratory Directed Research and Development Program at PNNL, a multiprogram national laboratory operated by Battelle for the U.S. Department of Energy. XRD measurements were conducted at the Environmental Molecular Sciences Laboratory, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at PNNL. X-ray absorption simulations were performed as part of a User Project with C.D.P. and D.P. at The Molecular Foundry (TMF), Lawrence Berkeley National Laboratory (LBNL), and calculations were executed on their Vulcan and Nano compute clusters, administered by the High-Performance Computing Services Group at LBNL. TMF is supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy, under Contract No. DE-AC02-05CH11231. The authors would like to thank John Fulton at PNNL for reviewing this document. NR 56 TC 0 Z9 0 U1 5 U2 5 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0584-8547 J9 SPECTROCHIM ACTA B JI Spectroc. Acta Pt. B-Atom. Spectr. PD JAN 1 PY 2017 VL 127 BP 20 EP 27 DI 10.1016/j.sab.2016.11.008 PG 8 WC Spectroscopy SC Spectroscopy GA EJ0KB UT WOS:000392896100003 ER PT J AU Kuntz, TM Gilbert, JA AF Kuntz, Thomas M. Gilbert, Jack A. TI Introducing the Microbiome into Precision Medicine SO TRENDS IN PHARMACOLOGICAL SCIENCES LA English DT Review ID GENE-ENVIRONMENT INTERACTION; ADVERSE DRUG-REACTIONS; HUMAN GUT MICROBIOME; CLOSTRIDIUM-DIFFICILE; SOCIOECONOMIC-STATUS; CLINICAL MICROBIOLOGY; ANTIMICROBIAL PEPTIDE; GENOMIC MEDICINE; RISK-FACTOR; HOST AB Understanding how individual people respond to medical therapy is a key facet of improving the odds ratio that interventions will have a positive impact. Reducing the non-responder rate for an intervention or reducing complications associated with a particular treatment or surgery is the next stage of medical advance. The Precision Medicine Initiative, launched in January 2015, set the stage for enhanced collaboration between researchers and medical professionals to develop next-generation techniques to aid patient treatment and recovery, and increased the opportunities for impactful pre-emptive care. The microbiome plays a crucial role in health and disease, as it influences endocrinology, physiology, and even neurology, altering the outcome of many different disease states, and it augments drug responses and tolerance. We review the implications of the microbiome on precision health initiatives and highlight excellent examples, whereby precision microbiome health has been implemented. C1 [Kuntz, Thomas M.] Univ Chicago, Dept Chem, 929 East 57th St, Chicago, IL 60637 USA. [Kuntz, Thomas M.; Gilbert, Jack A.] Univ Chicago, Dept Surg, Microbiome Ctr, 5841 S Maryland Ave, Chicago, IL 60637 USA. [Gilbert, Jack A.] Argonne Natl Lab, Biosci Div 810, 9700 South Cass Ave, Argonne, IL 60439 USA. [Gilbert, Jack A.] Marine Biol Lab, Woods Hole, MA 02543 USA. RP Gilbert, JA (reprint author), Univ Chicago, Dept Surg, Microbiome Ctr, 5841 S Maryland Ave, Chicago, IL 60637 USA.; Gilbert, JA (reprint author), Argonne Natl Lab, Biosci Div 810, 9700 South Cass Ave, Argonne, IL 60439 USA.; Gilbert, JA (reprint author), Marine Biol Lab, Woods Hole, MA 02543 USA. EM gilbertjack@uchicago.edu NR 105 TC 1 Z9 1 U1 9 U2 9 PU ELSEVIER SCIENCE LONDON PI LONDON PA 84 THEOBALDS RD, LONDON WC1X 8RR, ENGLAND SN 0165-6147 J9 TRENDS PHARMACOL SCI JI Trends Pharmacol. Sci. PD JAN PY 2017 VL 38 IS 1 BP 81 EP 91 DI 10.1016/j.tips.2016.10.001 PG 11 WC Pharmacology & Pharmacy SC Pharmacology & Pharmacy GA EI2XH UT WOS:000392352400010 PM 27814885 ER PT J AU Van Cleve, T Moniri, S Belok, G More, KL Linic, S AF Van Cleve, Tim Moniri, Saman Belok, Gabrielle More, Karren L. Linic, Suljo TI Nanoscale Engineering of Efficient Oxygen Reduction Electrocatalysts by Tailoring the Local Chemical Environment of Pt Surface Sites SO ACS CATALYSIS LA English DT Article DE oxygen reduction; platinum alloy catalysts; core shell nanoparticles; fuel cells; electrocatalysis ID ELECTRONIC-STRUCTURE; FUEL-CELLS; HETEROGENEOUS CATALYSIS; ALLOY NANOPARTICLES; PT-NI; PLATINUM; STABILITY; SHELL; CORE; STABILIZATION AB The oxygen reduction reaction is the limiting half reaction in hydrogen fuel cells. While Pt is the most active single component electrocatalyst for the reaction, it is hampered by high cost and low reaction rates. Most research to overcome these limitations has focused on Pt/3d alloys, which offer higher rates and lower cost. Herein, we have synthesized, characterized, and tested alloy materials belonging to a multilayer family of electrocatalysts. The multilayer alloy materials contain an AuCu alloy core of precise composition, surrounded by Au layers and covered by a catalytically active Pt surface layer. Their performance relative to that of the commercial Pt standards reaches up to 4 times improved area-specific activity. Characterization studies support the hypothesis that the activity improvement originates from a combination of Au-Pt ligand effects and local strain effects manipulated through the AuCu alloy core. The presented approach to control the strain and ligand effects in the synthesis of Pt-based alloys for the ORR is very general and could lead to promising alloy materials. C1 [Van Cleve, Tim; Moniri, Saman; Belok, Gabrielle; Linic, Suljo] Univ Michigan, Dept Chem Engn, Ann Arbor, MI 48109 USA. [More, Karren L.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Linic, S (reprint author), Univ Michigan, Dept Chem Engn, Ann Arbor, MI 48109 USA. EM linic@umich.edu OI Moniri, Saman/0000-0003-0723-5091 FU US DOE Office of Basic Energy Sciences, Division of Chemical Sciences [FG-02-05ER15686]; Oak Ridge National Laboratory (ORNL) Center for Nano phase Materials Sciences, which is an Office of Science User Facility FX We acknowledge support from the US DOE Office of Basic Energy Sciences, Division of Chemical Sciences (FG-02-05ER15686). We also acknowledge the University of Michigan X-ray Micro-Analysis Laboratory and Chemistry Technical Services for use of characterization and analytic facilities. Research was also supported as part of a user project by the Oak Ridge National Laboratory (ORNL) Center for Nano phase Materials Sciences, which is an Office of Science User Facility (K.L.M.). Finally, we acknowledge H. Xin and A. Holewinski for helpful discussions and experimental assistance. NR 51 TC 0 Z9 0 U1 39 U2 39 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2017 VL 7 IS 1 BP 17 EP 24 DI 10.1021/acscatal.6b01565 PG 8 WC Chemistry, Physical SC Chemistry GA EH4ZU UT WOS:000391783200003 ER PT J AU Licht, RB Bell, AT AF Licht, Rachel B. Bell, Alexis T. TI A DFT Investigation of the Mechanism of Propene Ammoxidation over alpha-Bismuth Molybdate SO ACS CATALYSIS LA English DT Article DE ammoxidation; bismuth molybdate; DFT; propene; ammonia; acrylonitrile; acrolein ID VANADIUM MOLYBDENUM OXIDE; MINIMUM ENERGY PATHS; ELASTIC BAND METHOD; SELECTIVE OXIDATION; CATALYTIC-OXIDATION; PROPYLENE OXIDATION; SADDLE-POINTS; KINETICS; FUNCTIONALS; ACRYLONITRILE AB The mechanisms and energetics for the propene oxidation and ammoxidation occurring on the (010) surface of Bi2Mo3O12 were investigated using density functional theory (DFT). An energetically feasible sequence of elementary steps for propene oxidation to acrolein, propene ammoxidation to acrylonitrile, and acrolein ammoxidation to acrylonitrile is proposed. Consistent with experimental findings, the rate-limiting step for both propene oxidation and ammoxidation is the initial hydrogen abstraction from the methyl group of propene, which is calculated to have an apparent activation energy of 27.3 kcal/mol. The allyl species produced in this reaction is stabilized as an allyl alkoxide, which can then undergo hydrogen abstraction to form acrolein or react with ammonia adsorbed on under-coordinated surface Bi3+ cations to form allylamine. Dehydrogenation of allylamine is shown to produce acrylonitrile, whereas reaction with additional adsorbed ammonia leads to the formation of acetonitrile and hydrogen cyanide. The dehydrogenation of allyalkoxide species is found to have a significantly higher activation barrier than reaction with adsorbed ammonia, consistent with the observation that very little acrolein is produced when ammonia is present. Rapid reoxidation of the catalyst surface to release water is found to be the driving force for all reactions involving the cleavage of C-H or N-H bonds, because practically all of these steps are endothermic. C1 [Bell, Alexis T.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Bell, AT (reprint author), Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. EM alexbell@berkeley.edu FU Office of Basic Science of the U.S. Department of Energy [DE-AC02-05CH11231]; NSF [CHE-0840505]; Office of Science, Office of Basic Energy Sciences; Division of Chemical Sciences, Geosciences, and Biosciences of the U.S. Department of Energy at Lawrence Berkeley National Laboratory [DE-AC02-05CH11231] FX Calculations presented in this work were conducted at the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Basic Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Additional calculations were performed at the University of California, Berkeley Molecular Graphics and Computation Facility, which is supported by NSF Grant CHE-0840505. Funding for this work was provided by the Director, Office of Science, Office of Basic Energy Sciences, and by the Division of Chemical Sciences, Geosciences, and Biosciences of the U.S. Department of Energy at Lawrence Berkeley National Laboratory under Contract No. DE-AC02-05CH11231. NR 43 TC 0 Z9 0 U1 13 U2 13 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2017 VL 7 IS 1 BP 161 EP 176 DI 10.1021/acscatal.6b02523 PG 16 WC Chemistry, Physical SC Chemistry GA EH4ZU UT WOS:000391783200019 ER PT J AU Candelaria, SL Bedford, NM Woehl, TJ Rentz, NS Showalter, AR Pylypenko, S Bunker, BA Lee, S Reinhart, B Ren, Y Ertem, SP Coughlin, EB Sather, NA Horan, JL Herring, AM Greenleette, LF AF Candelaria, Stephanie L. Bedford, Nicholas M. Woehl, Taylor J. Rentz, Nikki S. Showalter, Allison R. Pylypenko, Svitlana Bunker, Bruce A. Lee, Sungsik Reinhart, Benjamin Ren, Yang Ertem, S. Piril Coughlin, E. Bryan Sather, Nicholas A. Horan, James L. Herring, Andrew M. Greenleette, Lauren F. TI Multi-Component Fe-Ni Hydroxide Nanocatalyst for Oxygen Evolution and Methanol Oxidation Reactions under Alkaline Conditions SO ACS CATALYSIS LA English DT Article DE electrocatalyst; nonprecious metal; core-shell nanoparticles; oxygen evolution reaction; alcohol oxidation; fuel cell ID TOTAL SCATTERING EXPERIMENTS; NICKEL-OXIDE ELECTRODES; X-RAY-DIFFRACTION; FUEL-CELLS; WATER OXIDATION; CATALYTIC-ACTIVITY; REACTION ELECTROCATALYSTS; METALLIC NANOPARTICLES; MORPHOLOGICAL-CHANGES; HYDROGEN-PRODUCTION AB Iron-incorporated nickel-based materials show promise as catalysts for the oxygen evolution reaction (OER) half-reaction of water electrolysis. Nickel has also exhibited high catalytic activity for methanol oxidation, particularly when in the form of a bimetallic catalyst. In this work, bimetallic iron-nickel nanoparticles were synthesized using a multistep procedure in water under ambient conditions. When compared to monometallic iron and nickel nanoparticles, Fe-Ni nanoparticles show enhanced catalytic activity for both OER and methanol oxidation under alkaline conditions. At 1 mA/cm(2), the overpotential for monometallic iron and nickel nanoparticles was 421 and 476 mV, respectively, while the bimetallic Fe-Ni nanoparticles had a greatly reduced overpotential of 256 mV. At 10 mA/cm(2), bimetallic Fe-Ni nanoparticles had an overpotential of 311 mV. Spectroscopy characterization suggests that the primary phase of nickel in Fe-Ni nanoparticles is the more disordered alpha phase of nickel hydroxide. C1 [Candelaria, Stephanie L.; Bedford, Nicholas M.; Woehl, Taylor J.; Rentz, Nikki S.; Greenleette, Lauren F.] NIST, Appl Chem & Mat Div, Boulder, CO 80305 USA. [Showalter, Allison R.; Bunker, Bruce A.] Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. [Pylypenko, Svitlana] Colorado Sch Mines, Dept Chem, Golden, CO 80401 USA. [Lee, Sungsik; Reinhart, Benjamin; Ren, Yang] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Ertem, S. Piril; Coughlin, E. Bryan] Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA. [Sather, Nicholas A.; Horan, James L.; Herring, Andrew M.] Colorado Sch Mines, Dept Chem & Biol Engn, Golden, CO 80401 USA. [Sather, Nicholas A.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Greenleette, Lauren F.] Univ Arkansas, Ralph E Martin Dept Chem Engn, Fayetteville, AR 72701 USA. RP Greenleette, LF (reprint author), NIST, Appl Chem & Mat Div, Boulder, CO 80305 USA.; Greenleette, LF (reprint author), Univ Arkansas, Ralph E Martin Dept Chem Engn, Fayetteville, AR 72701 USA. EM greenlee@uark.edu OI Ertem, S. Piril/0000-0001-5742-8831 FU NIST Nanomanufacturing Initiative through the NIST Nanoparticle Manufacturing Program; DOE Office of Science [DE-AC02-06CH11357]; National Science Foundation [DMR-1063150]; Army Research Office MURI [W911NF-11-1-0462] FX Funding for this research was provided by the NIST Nanomanufacturing Initiative through the NIST Nanoparticle Manufacturing Program. The authors would like to acknowledge Roy H. Geiss for TEM images of Fe NPs and Ni NPs (Supporting Information, Figure S1). ICP-MS measurements were performed at the Laboratory for Environmental and Geological Studies at the University of Colorado at Boulder. XPS measurements were performed by Rocky Mountain Laboratory, Inc. in Golden, CO. XAFS and HE-XRD measurements were performed in 12-BM and 11-ID-C beamlines at the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract DE-AC02-06CH11357. N.S. acknowledges National Science Foundation award number DMR-1063150, REU Site: Research Experiences for Undergraduates in Renewable Energy. The authors also acknowledge Army Research Office MURI award W911NF-11-1-0462. NR 109 TC 1 Z9 1 U1 54 U2 54 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2017 VL 7 IS 1 BP 365 EP 379 DI 10.1021/acscatal.6b02552 PG 15 WC Chemistry, Physical SC Chemistry GA EH4ZU UT WOS:000391783200044 ER PT J AU Camacho-Bunquin, J Ferrandon, M Das, U Dogan, F Liu, C Larsen, C Platero-Prats, AE Curtiss, LA Hock, AS Miller, JT Nguyen, ST Marshall, CL Delferro, M Stair, PC AF Camacho-Bunquin, Jeffrey Ferrandon, Magali Das, Ujjal Dogan, Fulya Liu, Cong Larsen, Casey Platero-Prats, Ana E. Curtiss, Larry A. Hock, Adam S. Miller, Jeffrey T. Nguyen, SonBinh T. Marshall, Christopher L. Delferro, Massimiliano Stair, Peter C. TI Supported Aluminum Catalysts for Olefin Hydrogenation SO ACS CATALYSIS LA English DT Article DE alkene hydrogenation; organoaluminum; porous organic polymer; surface organometallics; heterogeneous catalysis ID FRUSTRATED LEWIS PAIRS; POROUS ORGANIC POLYMERS; SELECTIVE PROPANE DEHYDROGENATION; GAMMA-ALUMINA; ASYMMETRIC HYDROGENATION; HYDRIDE COMPLEXES; SURFACE; SILICA; TRIMETHYLALUMINUM; REDUCTION AB Three-coordinate alkylaluminum sites were developed on a catechol-containing porous organic polymer support (CatPOP A(2)B(1)). The CatPOP-based alkylaluminum sites were characterized by solid-state attenuated total reflectance IR spectroscopy, H-1 and Al-27 magic-angle-spinning NMR spectroscopy, pair-distribution function X-ray absorption spectroscopy, and elemental analysis. The low-coordinate organoaluminum sites can hydrogenate and isomerize a range of mono- and disubstituted alkenes and alkynes under mild conditions (75-100 degrees C, 5-14 bar H-2, 20 h). Results of experimental and computational mechanistic investigations suggest a heterolytic mechanism for the observed hydrogenation-isomerization activity. C1 [Camacho-Bunquin, Jeffrey; Ferrandon, Magali; Das, Ujjal; Dogan, Fulya; Liu, Cong; Larsen, Casey; Platero-Prats, Ana E.; Curtiss, Larry A.; Hock, Adam S.; Nguyen, SonBinh T.; Marshall, Christopher L.; Delferro, Massimiliano; Stair, Peter C.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Platero-Prats, Ana E.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. [Hock, Adam S.] IIT, Dept Chem, Chicago, IL 60616 USA. [Miller, Jeffrey T.] Purdue Univ, Davidson Sch Chem Engn, W Lafayette, IN 47907 USA. [Nguyen, SonBinh T.; Stair, Peter C.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. RP Camacho-Bunquin, J; Stair, PC (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.; Stair, PC (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. EM bunquin@anl.gov; pstair@northwestern.edu RI Platero-Prats, Ana Eva/B-2870-2017; OI Platero-Prats, Ana Eva/0000-0002-2248-2739; Liu, Cong/0000-0002-2145-5034 FU U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-AC02-06CH11357]; Beatriu de Pinos Fellowship from the Catalan Agency for Administration of University and Research (AGAUR) [BP-DGR 2014]; DOE Office of Science [DE-AC02-06CH11357] FX This work was supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, under Contract DE-AC02-06CH11357. A.E.P-.P. acknowledges a Beatriu de Pinos Fellowship (BP-DGR 2014) from the Catalan Agency for Administration of University and Research (AGAUR). Theoretical calculations were performed using the computational resources at the Argonne National Laboratory (ANL) Center for Nanoscale Materials and resources provided on Fusion and Blues, two high-performance computing clusters operated by the Laboratory Computing Resource Center at ANL. High-energy X-ray scattering data suitable for PDF analyses were collected at beamline 11-ID-B at the Advanced Photon Source (APS) at ANL. APS is a U.S. DOE User Facility operated for the DOE Office of Science by ANL under Contract DE-AC02-06CH11357. We also thank Dr. Javier Bareno for the assistance with the air-sensitive XPS experiments. NR 50 TC 0 Z9 0 U1 26 U2 26 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2017 VL 7 IS 1 BP 689 EP 694 DI 10.1021/acscatal.6b02771 PG 6 WC Chemistry, Physical SC Chemistry GA EH4ZU UT WOS:000391783200076 ER PT J AU McCloskey, BD Addison, D AF McCloskey, Bryan D. Addison, Dan TI A Viewpoint on Heterogeneous Electrocatalysis and Redox Mediation in Nonaqueous Li-O-2 Batteries SO ACS CATALYSIS LA English DT Editorial Material ID LITHIUM-OXYGEN BATTERIES; LI-AIR BATTERIES; KINETIC OVERPOTENTIALS; OVERCHARGE PROTECTION; CHARGE-TRANSPORT; METAL-SURFACES; ELECTROLYTE; REDUCTION; CELLS; STABILITY C1 [McCloskey, Bryan D.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [McCloskey, Bryan D.] Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA. [Addison, Dan] Liox Power Inc, 129 N Hill Ave, Pasadena, CA 91106 USA. RP McCloskey, BD (reprint author), Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.; McCloskey, BD (reprint author), Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA. EM bmcclosk@berkeley.edu FU Vehicle Technologies Program Wide Funding Opportunity Announcement Award by U.S. Department of Energy (DOE) [DE FOA-0000991 (0991-1872)]; National Energy Technology Laboratory (NETL) of the Office of Energy Efficiency and Renewable Energy (EERE) FX This work was financially supported as part of the FY 2014 Vehicle Technologies Program Wide Funding Opportunity Announcement under Award DE FOA-0000991 (0991-1872) by the U.S. Department of Energy (DOE) and National Energy Technology Laboratory (NETL) on behalf of the Office of Energy Efficiency and Renewable Energy (EERE). NR 71 TC 1 Z9 1 U1 23 U2 23 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD JAN PY 2017 VL 7 IS 1 BP 772 EP 778 DI 10.1021/acscatal.6b02866 PG 7 WC Chemistry, Physical SC Chemistry GA EH4ZU UT WOS:000391783200083 ER PT J AU Fang, Y Liu, W Teat, SJ Dey, G Shen, ZQ An, LT Yu, DC Wang, L O'Carroll, DM Li, J AF Fang, Yang Liu, Wei Teat, Simon J. Dey, Gangotri Shen, Zeqing An, Litao Yu, Dechao Wang, Lu O'Carroll, Deirdre M. Li, Jing TI A Systematic Approach to Achieving High Performance Hybrid Lighting Phosphors with Excellent Thermal- and Photostability SO ADVANCED FUNCTIONAL MATERIALS LA English DT Article ID WHITE-LIGHT; COORDINATION POLYMERS; QUANTUM EFFICIENCY; EMITTING-DIODES; CU4I4 CLUSTERS; 3D NETWORK; 1D CHAIN; EMISSION; SEMICONDUCTORS; NANOCRYSTALS AB The authors have designed and synthesized a family of high-performance inorganic-organic hybrid phosphor materials composed of extended and robust networks of one, two, and three dimensions. Following a bottom-up solution-based synthetic approach, these structures are constructed by connecting highly emissive Cu4I4 cubic clusters via carefully selected ligands that form strong Cu-N bonds. They emit intensive yellow-orange light with high luminescence quantum efficiency, coupled with large Stokes shift, which greatly reduces self-absorption. They also demonstrate exceptionally high framework-and photostability, comparable to those of commercial phosphors. The high stabilities are the result of significantly enhanced Cu-N bonds, as confirmed by the density functional theory (DFT) binding energy and electron density calculations. Possible emission mechanisms are analyzed based on the results of theoretical calculations and optical experiments. Two-component white phosphors obtained by blending blue and yellow emitters reach an internal quantum yield as high as 82% and correlated color temperature as low as 2534 K. The performance level of this subfamily exceeds all other types of Cu-I based hybrid systems. The combined advantages make them excellent candidates as alternative rare-earth element-free phosphors for possible use in energy-efficient lighting devices. C1 [Fang, Yang; Liu, Wei; Shen, Zeqing; An, Litao; Wang, Lu; O'Carroll, Deirdre M.; Li, Jing] Rutgers State Univ, Dept Chem & Chem Biol, 610 Taylor Rd, Piscataway, NJ 08854 USA. [Teat, Simon J.] Lawrence Berkeley Natl Lab, Adv Light Source, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Dey, Gangotri] George Washington Univ, IMPACT, 2121 1st St NW, Washington, DC 20052 USA. [Yu, Dechao; O'Carroll, Deirdre M.] Rutgers State Univ, Dept Mat Sci & Engn, 607 Taylor Rd, Piscataway, NJ 08854 USA. RP Li, J (reprint author), Rutgers State Univ, Dept Chem & Chem Biol, 610 Taylor Rd, Piscataway, NJ 08854 USA. EM jingli@rutgers.edu FU National Science Foundation [DMR-1507210]; Office of Science, Office of Basic Energy Science, of the U.S. Department of Energy [DE-AC02-05CH11231]; U.S. DOE Office of Science Facility at Brookhaven National Laboratory [DE-SC0012704] FX Y.F. and W.L. contributed equally to this work. Financial support from the National Science Foundation (Grant No. DMR-1507210) is gratefully acknowledged. The Advanced Light Source (ALS) was supported by the Director, Office of Science, Office of Basic Energy Science, of the U.S. Department of Energy, under contract DE-AC02-05CH11231. The temperature-dependent photoluminescence lifetime measurements were performed at the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility at Brookhaven National Laboratory under Contract No. DE-SC0012704. The authors thank Dr. Mircea Cotlet and Dr. Matthew Sfeir for their help with these measurements. NR 56 TC 0 Z9 0 U1 12 U2 12 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1616-301X EI 1616-3028 J9 ADV FUNCT MATER JI Adv. Funct. Mater. PD JAN PY 2017 VL 27 IS 3 AR 1603444 DI 10.1002/adfm.201603444 PG 10 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EH7BB UT WOS:000391926700003 ER PT J AU Liu, G Kong, LP Gong, J Yang, WG Mao, HK Hu, QY Liu, ZX Schaller, RD Zhang, DZ Xu, T AF Liu, Gang Kong, Lingping Gong, Jue Yang, Wenge Mao, Ho-Kwang Hu, Qingyang Liu, Zhenxian Schaller, Richard D. Zhang, Dongzhou Xu, Tao TI Pressure-Induced Bandgap Optimization in Lead-Based Perovskites with Prolonged Carrier Lifetime and Ambient Retainability SO ADVANCED FUNCTIONAL MATERIALS LA English DT Article ID TO-BLACK PIEZOCHROMISM; SOLAR-CELLS; HALIDE PEROVSKITE; HYBRID PEROVSKITES; TRIHALIDE PEROVSKITES; OPTICAL-PROPERTIES; IODIDE PEROVSKITE; FORMAMIDINIUM; EFFICIENCY; DIFFUSION AB Bond length and bond angle exhibited by valence electrons is essential to the core of chemistry. Using lead-based organic-inorganic perovskite compounds as an exploratory platform, it is demonstrated that the modulation of valence electrons by compression can lead to discovery of new properties of known compounds. Yet, despite its unprecedented progress, further efficiency boost of lead-based organic-inorganic perovskite solar cells is hampered by their wider bandgap than the optimum value according to the Shockley-Queisser limit. By modulating the valence electron wavefunction with modest hydraulic pressure up to 2.1 GPa, the optimized bandgap for single-junction solar cells in lead-based perovskites, for the first time, is achieved by narrowing the bandgap of formamidinium lead triiodide (HC(NH2)(2)PbI3) from 1.489 to 1.337 eV. Strikingly, such bandgap narrowing is partially retained after the release of pressure to ambient, and the bandgap narrowing is also accompanied with double-prolonged carrier lifetime. With First-principles simulation, this work opens a new dimension in basic chemical understanding of structural photonics and electronics and paves an alternative pathway toward better photovoltaic materials-by-design. C1 [Liu, Gang; Kong, Lingping; Yang, Wenge; Mao, Ho-Kwang] Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China. [Liu, Gang; Kong, Lingping; Yang, Wenge; Mao, Ho-Kwang; Hu, Qingyang; Liu, Zhenxian] Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA. [Gong, Jue; Xu, Tao] Northern Illinois Univ, Dept Chem & Biochem, De Kalb, IL 60115 USA. [Schaller, Richard D.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. [Zhang, Dongzhou] Univ Hawaii Manoa, Sch Ocean & Earth Sci & Technol, Hawaii Inst Geophys & Planetol, Honolulu, HI 96822 USA. RP Liu, G; Mao, HK (reprint author), Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China.; Liu, G; Mao, HK (reprint author), Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA.; Xu, T (reprint author), Northern Illinois Univ, Dept Chem & Biochem, De Kalb, IL 60115 USA. EM liugang@hpstar.ac.cn; mao@gl.ciw.edu; txu@niu.edu RI Zhang, Dongzhou/D-9604-2017; OI Zhang, Dongzhou/0000-0002-6679-892X; Gong, Jue/0000-0001-8089-5796 FU NSAF [U1530402]; National Science Foundation [CBET-1150617, EAR 1606856]; DOE-NNSA [DE-NA0001974]; DOE-BES [DE-FG02-99ER45775]; National Science Foundation (NSF); U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; DOE/NNSA [DE-NA-0002006] FX This project was supported by NSAF (Grant No. U1530402) and National Science Foundation (Grant No. CBET-1150617). High pressure powder structure characterizations were performed at beamline 16-BM-D at HPCAT, APS, ANL. HPCAT operations were supported by DOE-NNSA under Award No. DE-NA0001974 and DOE-BES under Award No. DE-FG02-99ER45775, with partial instrumentation funding by the National Science Foundation (NSF). Part of this work was also performed at the Center for Nanoscale Materials (CNM), ANL, and the Infrared Lab of the National Synchrotron Light Source (NSLS II), Brookhaven National Laboratory (BNL). The use of APS and CNM facilities was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences (DE-AC02-06CH11357). The Infrared Lab was supported by National Science Foundation (EAR 1606856, COMPRES) and DOE/NNSA (DE-NA-0002006, CDAC). The authors also thank Dr. Victor V. Ryzhov for his experimental support and Dr. H. Sheng for useful discussions. The computational work was conducted on the SR10000-K1/52 supercomputing facilities of the Institute for Materials Research, Tohoku University. NR 55 TC 1 Z9 1 U1 26 U2 26 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1616-301X EI 1616-3028 J9 ADV FUNCT MATER JI Adv. Funct. Mater. PD JAN PY 2017 VL 27 IS 3 AR 1604208 DI 10.1002/adfm.201604208 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EH7BB UT WOS:000391926700007 ER PT J AU Hong, R Sternberg, MG Garcia, A AF Hong, Ran Sternberg, Matthew G. Garcia, Alejandro TI Helicity and nuclear beta decay correlations SO AMERICAN JOURNAL OF PHYSICS LA English DT Article ID NEUTRINO ANGULAR CORRELATION; PARITY CONSERVATION; POLARIZATION; TESTS AB We present simple derivations of nuclear beta-decay correlations with an emphasis on the special role of helicity. This topic provides a good opportunity to teach students about helicity and chirality in particle physics with exercises that use simple aspects of quantum mechanics. In addition, this paper serves as an introduction to nuclear beta-decay correlations from both a theoretical and experimental perspective. This article can be used to introduce students to ongoing experiments searching for hints of new physics in the low-energy precision frontier. (C) 2017 American Association of Physics Teachers. C1 [Hong, Ran] Univ Washington, Dept Phys, Seattle, WA 98195 USA. Univ Washington, CENPA, Seattle, WA 98195 USA. [Hong, Ran] Argonne Natl Lab, 9700 S Cass Ave,Bldg 362, Argonne, IL 60439 USA. RP Hong, R (reprint author), Univ Washington, Dept Phys, Seattle, WA 98195 USA.; Hong, R (reprint author), Argonne Natl Lab, 9700 S Cass Ave,Bldg 362, Argonne, IL 60439 USA. EM hongran@uw.edu FU U.S. Department of Energy [DE-FG02-97ER41020] FX The authors acknowledge the support of the U.S. Department of Energy under Grant No. DE-FG02-97ER41020. The authors thank Steve Ellis, Jerry Miller, Ann Nelson, and Derek Storm for helpful comments. NR 49 TC 0 Z9 0 U1 2 U2 2 PU AMER ASSOC PHYSICS TEACHERS PI COLLEGE PARK PA ONE PHYSICS ELLIPSE, COLLEGE PARK, MD 20740-3845 USA SN 0002-9505 EI 1943-2909 J9 AM J PHYS JI Am. J. Phys. PD JAN PY 2017 VL 85 IS 1 BP 45 EP 53 DI 10.1119/1.4966197 PG 9 WC Education, Scientific Disciplines; Physics, Multidisciplinary SC Education & Educational Research; Physics GA EH7GU UT WOS:000391941800008 ER PT J AU Awwal, AAS Bliss, E Brunton, G Kamm, VM Leach, RR Lowe-Webb, R Roberts, R Wilhelmsen, K AF Awwal, Abdul A. S. Bliss, Erlan Brunton, Gordon Kamm, Victoria Miller Leach, Richard R., Jr. Lowe-Webb, Roger Roberts, Randy Wilhelmsen, Karl TI Centroid stabilization for laser alignment to corner cubes: designing a matched filter SO APPLIED OPTICS LA English DT Article ID NATIONAL IGNITION FACILITY; PATTERN-RECOGNITION; PHASE; SYSTEM; AMPLITUDE; HARDWARE; SIGNAL AB Automation of image-based alignment of National Ignition Facility high energy laser beams is providing the capability of executing multiple target shots per day. One important alignment is beam centration through the second and third harmonic generating crystals in the final optics assembly (FOA), which employs two retroreflecting corner cubes as centering references for each beam. Beam-to-beam variations and systematic beam changes over time in the FOA corner cube images can lead to a reduction in accuracy as well as increased convergence durations for the template-based position detector. A systematic approach is described that maintains FOA corner cube templates and guarantees stable position estimation. (C) 2016 Optical Society of America C1 [Awwal, Abdul A. S.; Bliss, Erlan; Brunton, Gordon; Kamm, Victoria Miller; Leach, Richard R., Jr.; Lowe-Webb, Roger; Roberts, Randy; Wilhelmsen, Karl] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Awwal, AAS (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. EM awwal1@llnl.gov FU U.S. Department of Energy (DOE) [DE-AC52-07NA27344] FX Lawrence Livermore National Laboratory operated by U.S. Department of Energy (DOE) (DE-AC52-07NA27344). NR 24 TC 0 Z9 0 U1 0 U2 0 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 1559-128X EI 2155-3165 J9 APPL OPTICS JI Appl. Optics PD JAN 1 PY 2017 VL 56 IS 1 BP A41 EP A51 DI 10.1364/AO.56.000A41 PG 11 WC Optics SC Optics GA EH9KW UT WOS:000392091200007 ER PT J AU Meisner, AM Lang, D Schlegel, DJ AF Meisner, Aaron M. Lang, Dustin Schlegel, David J. TI FULL-DEPTH COADDS OF THE WISE AND FIRST-YEAR NEOWISE-REACTIVATION IMAGES SO ASTRONOMICAL JOURNAL LA English DT Article DE infrared: general; methods: data analysis; surveys; techniques: image processing ID INFRARED-SURVEY-EXPLORER; TARGET SELECTION; PERFORMANCE; MISSION; SKY AB The Near Earth Object Wide-field Infrared Survey Explorer (NEOWISE) Reactivation mission released data from its first full year of observations in 2015. This data set includes similar to 2.5 million exposures in each of W1 and W2, effectively doubling the amount of WISE imaging available at 3.4 mu m and 4.6 mu m relative to the AllWISE release. We have created the first ever full-sky set of coadds combining all publicly available W1 and W2 exposures from both the AllWISE and NEOWISE-Reactivation (NEOWISER) mission phases. We employ an adaptation of the unWISE image coaddition framework, which preserves the native WISE angular resolution and is optimized for forced photometry. By incorporating two additional scans of the entire sky, we not only improve the W1/W2 depths, but also largely eliminate time-dependent artifacts such as off-axis scattered moonlight. We anticipate that our new coadds will have a broad range of applications, including target selection for upcoming spectroscopic cosmology surveys, identification of distant/massive galaxy clusters, and discovery of high-redshift quasars. In particular, our full-depth AllWISE+NEOWISER coadds will be an important input for the Dark Energy Spectroscopic Instrument selection of luminous red galaxy and quasar targets. Our full-depth W1/W2 coadds are already in use within the DECam Legacy Survey (DECaLS) and Mayall z-band Legacy Survey (MzLS) reduction pipelines. Much more work still remains in order to fully leverage NEOWISER imaging for astrophysical applications beyond the solar system. C1 [Meisner, Aaron M.] Berkeley Ctr Cosmol Phys, Berkeley, CA 94720 USA. [Meisner, Aaron M.; Schlegel, David J.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Lang, Dustin] Univ Toronto, Dept Astron & Astrophys, Toronto, ON M5S 3H4, Canada. [Lang, Dustin] Univ Toronto, Dunlap Inst, Toronto, ON M5S 3H4, Canada. [Lang, Dustin] Univ Waterloo, Dept Phys & Astron, 200 Univ Ave West, Waterloo, ON N2L 3G1, Canada. RP Meisner, AM (reprint author), Berkeley Ctr Cosmol Phys, Berkeley, CA 94720 USA.; Meisner, AM (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. FU National Aeronautics and Space Administration; Planetary Science Division of the National Aeronautics and Space Administration FX This research makes use of data products from the Wide-field Infrared Survey Explorer, which is a joint project of the University of California, Los Angeles, and the Jet Propulsion Laboratory/California Institute of Technology, funded by the National Aeronautics and Space Administration. This research also makes use of data products from NEOWISE, which is a project of the Jet Propulsion Laboratory/California Institute of Technology, funded by the Planetary Science Division of the National Aeronautics and Space Administration. NR 15 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-6256 EI 1538-3881 J9 ASTRON J JI Astron. J. PD JAN PY 2017 VL 153 IS 1 AR 38 DI 10.3847/1538-3881/153/1/38 PG 10 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EH7RP UT WOS:000391970500001 ER PT J AU Goldstein, DA Nugent, PE AF Goldstein, Daniel A. Nugent, Peter E. TI HOW TO FIND GRAVITATIONALLY LENSED TYPE Ia SUPERNOVAE SO ASTROPHYSICAL JOURNAL LETTERS LA English DT Article DE methods: observational; supernovae: general; surveys ID DIGITAL SKY SURVEY; HIGHLY MAGNIFIED SUPERNOVA; EARLY-TYPE GALAXIES; TIME DELAYS; HUBBLE CONSTANT; EXTERNAL SHEAR; COSMOGRAIL; SAMPLE; POPULATIONS; QUASARS AB Type Ia supernovae (SNe Ia) that are multiply imaged by gravitational lensing can extend the SN Ia Hubble diagram to very high redshifts (z greater than or similar to 2), probe potential SN Ia evolution, and deliver high-precision constraints on H-0, , w and Omega(m) via time delays. However, only one, iPTF16geu, has been found to date, and many more are needed to achieve these goals. To increase the multiply imaged SN Ia discovery rate, we present a simple algorithm for identifying gravitationally lensed SN Ia candidates in cadenced, wide-field optical imaging surveys. The technique is to look for supernovae that appear to be hosted by elliptical galaxies, but that have absolute magnitudes implied by the apparent hosts' photometric redshifts that are far brighter than the absolute magnitudes of normal SNe Ia (the brightest type of supernovae found in elliptical galaxies). Importantly, this purely photometric method does not require the ability to resolve the lensed images for discovery. Active galactic nuclei, the primary sources of contamination that affect the method, can be controlled using catalog cross-matches and color cuts. Highly magnified core-collapse SNe will also be discovered as a byproduct of the method. Using a Monte Carlo simulation, we forecast that the Large Synoptic Survey Telescope can discover up to 500 multiply imaged SNe Ia using this technique in a 10 year z-band search, more than an order of magnitude improvement over previous estimates. We also predict that the Zwicky Transient Facility should find up to 10 multiply imaged SNe Ia using this technique in a 3 year R-band search-despite the fact that this survey will not resolve a single system. C1 [Goldstein, Daniel A.; Nugent, Peter E.] Univ Calif Berkeley, Dept Astron, 601 Campbell Hall, Berkeley, CA 94720 USA. [Goldstein, Daniel A.; Nugent, Peter E.] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd,MS 50B-4206, Berkeley, CA 94720 USA. RP Goldstein, DA (reprint author), Univ Calif Berkeley, Dept Astron, 601 Campbell Hall, Berkeley, CA 94720 USA.; Goldstein, DA (reprint author), Lawrence Berkeley Natl Lab, 1 Cyclotron Rd,MS 50B-4206, Berkeley, CA 94720 USA. OI Goldstein, Daniel/0000-0003-3461-8661 FU DOE [DE-AC02-05CH11231]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX P.E.N. thanks the Berkeley Astronomy Department for asking him to give a last-minute Departmental Lunch Talk on iPTF16geu, where he first proposed the main idea behind this Letter. The authors thank Ariel Goobar, Joshua Bloom, Jessica Lu, and Peter Behroozi for useful discussions, and they acknowledge support from the DOE under grant DE-AC02-05CH11231, Analytical Modeling for Extreme-Scale Computing Environments. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 44 TC 1 Z9 1 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 2041-8205 EI 2041-8213 J9 ASTROPHYS J LETT JI Astrophys. J. Lett. PD JAN 1 PY 2017 VL 834 IS 1 AR L5 DI 10.3847/2041-8213/834/1/L5 PG 7 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EH7XN UT WOS:000391986000001 ER PT J AU Sehaqui, H Kulasinski, K Pfenninger, N Zimmermann, T Tingaut, P AF Sehaqui, H. Kulasinski, K. Pfenninger, N. Zimmermann, T. Tingaut, P. TI Highly Carboxylated Cellulose Nanofibers via Succinic Anhydride Esterification of Wheat Fibers and Facile Mechanical Disintegration SO BIOMACROMOLECULES LA English DT Article ID TEMPO-MEDIATED OXIDATION; NANOFIBRILLATED CELLULOSE; NATIVE CELLULOSE; ADSORPTION; WATER; MICROFIBRILS; NANOPAPER; NANOCELLULOSES; TRANSPARENT; ENHANCEMENT AB We report herein the preparation of 4-6 nm wide carboxyl-functionalized cellulose nanofibers (CNF) via the esterification of wheat fibers with cyclic anhydrides (maleic, phtalic, and succinic) followed by an energy-efficient mechanical disintegration process. Remarkable results were achieved via succinic anhydride esterification that enabled CNF isolation by a single pass through the microfluidizer yielding a transparent and thick gel. These CNF carry the highest content of carboxyl groups ever reported for native cellulose nanofibers (3.8 mmol g(-1)). Compared to conventional carboxylated cellulose nanofibers prepared via Tempo-mediated oxidation of wheat fibers, the present esterified CNF display a higher molar-mass and a better thermal stability. Moreover, highly carboxylated CNF from succinic anhydride esterification were effectively integrated into paper filters for the removal of lead from aqueous solution and are potentially of interest as carrier of active molecules or as transparent films for packaging, biomedical or electronic applications. C1 [Sehaqui, H.; Zimmermann, T.; Tingaut, P.] Empa, Swiss Fed Labs Mat Sci & Technol, Appl Wood Mat Lab, Uberlandstr 129, CH-8600 Dubendorf, Switzerland. [Kulasinski, K.] Lawrence Berkeley Natl Lab, Dept Geochem, Berkeley, CA 94720 USA. [Pfenninger, N.] Eawag, Uberlandstr 133, CH-8600 Dubendorf, Switzerland. RP Sehaqui, H (reprint author), Empa, Swiss Fed Labs Mat Sci & Technol, Appl Wood Mat Lab, Uberlandstr 129, CH-8600 Dubendorf, Switzerland. EM houssine.sehaqui@empa.ch OI Kulasinski, Karol/0000-0002-7704-7048 FU European project NanoSelect, FP7 Collaborative project [280519] FX Anja Huch, Esther Strub, Beatrice Fischer, Benjamin Michen, and Arndt Remhof are thanked for their support for TEM, DPv, TGA, zeta-potential, and XRD analyses, respectively. This work was supported by the European project NanoSelect, FP7 Collaborative project, Grant Agreement 280519. NR 46 TC 0 Z9 0 U1 14 U2 14 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1525-7797 EI 1526-4602 J9 BIOMACROMOLECULES JI Biomacromolecules PD JAN PY 2017 VL 18 IS 1 BP 242 EP 248 DI 10.1021/acs.biomac.6b01548 PG 7 WC Biochemistry & Molecular Biology; Chemistry, Organic; Polymer Science SC Biochemistry & Molecular Biology; Chemistry; Polymer Science GA EH4YZ UT WOS:000391781100023 PM 27958715 ER PT J AU Stouffer, RJ Eyring, V Meehl, GA Bony, S Senior, C Stevens, B Taylor, KE AF Stouffer, R. J. Eyring, V. Meehl, G. A. Bony, S. Senior, C. Stevens, B. Taylor, K. E. TI CMIP5 SCIENTIFIC GAPS AND RECOMMENDATIONS FOR CMIP6 SO BULLETIN OF THE AMERICAN METEOROLOGICAL SOCIETY LA English DT Article ID MODEL INTERCOMPARISON PROJECT; CLIMATE-CHANGE RESEARCH; CARBON-CYCLE FEEDBACKS; EARTH SYSTEM MODELS; SATELLITE-OBSERVATIONS; SOUTHERN-OCEAN; SIMULATIONS; SENSITIVITY; CLOUDS; DESIGN AB The scientific gaps identified in the fifth phase of the Coupled Model Intercomparison Project (CMIP5) that guided the experiment for its next phase, CMIP6, are identified. C1 [Stouffer, R. J.] NOAA, Geophys Fluid Dynam Lab, Princeton, NJ 08540 USA. [Eyring, V.] Deutsch Zentrum Luft & Raumfahrt DLR, Inst Phys Atmosphare, Oberpfaffenhofen, Germany. [Meehl, G. A.] Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA. [Bony, S.] CNRS, Lab Meteorol Dynam, IPSL, Paris, France. [Senior, C.] Hadley Ctr, Met Off, Exeter, Devon, England. [Stevens, B.] Max Planck Inst Meteorol, Hamburg, Germany. [Taylor, K. E.] Lawrence Livermore Natl Lab, Program Climate Model Diag & Intercomparison, Livermore, CA USA. RP Stouffer, RJ (reprint author), NOAA, Geophys Fluid Dynam Lab, Princeton, NJ 08540 USA. EM ronald.stouffer@noaa.gov RI Stevens, Bjorn/A-1757-2013 OI Stevens, Bjorn/0000-0003-3795-0475 FU French CNRS; German Ministry of Education and Research (BMBF); Max Planck Society; Regional and Global Climate Modeling Program (RGCM) of the U.S. Department of Energy's Biological and Environmental Research (BER) program [DE-FC02-97ER62402, DE-AC52-07NA27344]; UK DECC/DEFRA Met Office Hadley Centre Programme [GA01101]; CNRS; UPMC; Labex L-IPSL [ANR-10-LABX-0018] FX We acknowledge the World Climate Research Programme's (WCRP's) Working Group on Coupled Modelling (WGCM), which is responsible for CMIP, and we thank the climate modeling groups for producing and making available their model output. For CMIP the U.S. Department of Energy's Program for Climate Model Diagnosis and Intercomparison provides coordinating support and led development of software infrastructure in partnership with the Global Organization for Earth System Science Portals. National funding through the French CNRS, the German Ministry of Education and Research (BMBF), and the Max Planck Society has also made important infrastructural contributions to the success of CMIP. Portions of this study were supported by the Regional and Global Climate Modeling Program (RGCM) of the U.S. Department of Energy's Biological and Environmental Research (BER) program through Cooperative Agreement DE-FC02-97ER62402 to NCAR and under Contract DE-AC52-07NA27344 at LLNL), UK DECC/DEFRA Met Office Hadley Centre Programme (Grant GA01101) and CNRS, UPMC and Labex L-IPSL (Grant ANR-10-LABX-0018). NR 71 TC 1 Z9 1 U1 10 U2 10 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0003-0007 EI 1520-0477 J9 B AM METEOROL SOC JI Bull. Amer. Meteorol. Soc. PD JAN PY 2017 VL 98 IS 1 BP 95 EP + DI 10.1175/BAMS-D-15-00013.1 PG 12 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EH6UW UT WOS:000391910400014 ER PT J AU Darawsheh, MD Barrios, LA Roubeau, O Teat, SJ Aromi, G AF Darawsheh, M. D. Barrios, L. A. Roubeau, O. Teat, S. J. Aromi, G. TI Guest-tuned spin crossover in flexible supramolecular assemblies templated by a halide (Cl-, Br- or I-) SO CHEMICAL COMMUNICATIONS LA English DT Article ID COORDINATION CHEMISTRY; MOLECULAR MACHINES; COMPLEXES; LIGHT AB Ligand 1,3-bis(3-(pyridin-2-yl)-1H-pyrazol-5-yl) benzene, L, forms mononuclear spin crossover complexes [FeL3](2+) with pendant arms that cause them to dimerize through numerous intermolecular interactions forming supramolecular (X@[FeL3](3+) cations. They have the flexibility to encapsulate Cl-, Br- or I-), which allow tuning the magnetic properties, in the solid state and in solution. C1 [Darawsheh, M. D.; Barrios, L. A.; Aromi, G.] Univ Barcelona, Dept Quim Inorgan, Diagonal 645, E-08028 Barcelona, Spain. [Darawsheh, M. D.; Barrios, L. A.; Aromi, G.] Univ Barcelona, IN2UB, Diagonal 645, E-08028 Barcelona, Spain. [Roubeau, O.] CSIC, ICMA, Plaza San Francisco S-N, E-50009 Zaragoza, Spain. [Roubeau, O.] Univ Zaragoza, Plaza San Francisco S-N, E-50009 Zaragoza, Spain. [Teat, S. J.] Berkeley Lab, Adv Light Source, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Aromi, G (reprint author), Univ Barcelona, Dept Quim Inorgan, Diagonal 645, E-08028 Barcelona, Spain.; Aromi, G (reprint author), Univ Barcelona, IN2UB, Diagonal 645, E-08028 Barcelona, Spain. RI Roubeau, Olivier/A-6839-2010; BARRIOS MORENO, LEONI ALEJANDRA/E-5413-2017; Aromi, Guillem/I-2483-2015 OI Roubeau, Olivier/0000-0003-2095-5843; BARRIOS MORENO, LEONI ALEJANDRA/0000-0001-7075-9950; Aromi, Guillem/0000-0002-0997-9484 FU ERC [258060]; Spanish MINECO [CTQ2012-32247, CTQ2015-68370-P, MAT2014-53961-R]; Avempace II Erasmus Mundus Action 2 program; Office of Science, Office of Basic Energy Sciences of the U. S. Department of Energy [DE-AC02-05CH11231] FX GA thanks the Generalitat de Catalunya for the prize ICREA Academia 2008 and 2013 and the ERC for a Starting Grant (258060 FuncMolQIP). The authors thank the Spanish MINECO for funding through CTQ2012-32247, CTQ2015-68370-P (GA, LAB, MD) and MAT2014-53961-R (OR). MD thanks Avempace II Erasmus Mundus Action 2 program for a PhD scholarship. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences of the U. S. Department of Energy under contract no. DE-AC02-05CH11231. NR 27 TC 0 Z9 0 U1 19 U2 19 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2017 VL 53 IS 3 BP 569 EP 572 DI 10.1039/c6cc08906b PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EH7LH UT WOS:000391954000018 PM 27975092 ER PT J AU Zheng, HY Wang, LJ Li, K Yang, YY Wang, YJ Wu, JJ Dong, X Wang, CH Tulk, CA Molaison, JJ Ivanov, IN Feygenson, M Yang, WG Guthrie, M Zhao, YS Mao, HK Jin, CQ AF Zheng, Haiyan Wang, Lijuan Li, Kuo Yang, Youyou Wang, Yajie Wu, Jiajia Dong, Xiao Wang, Chun-Hai Tulk, Christopher A. Molaison, Jamie J. Ivanov, Ilia N. Feygenson, Mikhail Yang, Wenge Guthrie, Malcolm Zhao, Yusheng Mao, Ho-Kwang Jin, Changqing TI Pressure induced polymerization of acetylide anions in CaC2 and 10(7) fold enhancement of electrical conductivity SO CHEMICAL SCIENCE LA English DT Article ID CALCIUM CARBIDE; CRYSTAL-STRUCTURE AB Transformation between different types of carbon-carbon bonding in carbides often results in a dramatic change of physical and chemical properties. Under external pressure, unsaturated carbon atoms form new covalent bonds regardless of the electrostatic repulsion. It was predicted that calcium acetylide (also known as calcium carbide, CaC2) polymerizes to form calcium polyacetylide, calcium polyacenide and calcium graphenide under high pressure. In this work, the phase transitions of CaC2 under external pressure were systematically investigated, and the amorphous phase was studied in detail for the first time. Polycarbide anions like C-6(6-) are identified with gas chromatography-mass spectrometry and several other techniques, which evidences the pressure induced polymerization of the acetylide anions and suggests the existence of the polyacenide fragment. Additionally, the process of polymerization is accompanied with a 10(7) fold enhancement of the electrical conductivity. The polymerization of acetylide anions demonstrates that high pressure compression is a viable route to synthesize novel metal polycarbides and materials with extended carbon networks, while shedding light on the synthesis of more complicated metal organics. C1 [Zheng, Haiyan; Wang, Lijuan; Li, Kuo; Wang, Yajie; Dong, Xiao; Yang, Wenge; Mao, Ho-Kwang] Ctr High Pressure Sci & Technol Adv Res HPSTAR, POB 8009, Beijing 100088, Peoples R China. [Li, Kuo; Yang, Wenge; Guthrie, Malcolm; Mao, Ho-Kwang] Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA. [Yang, Youyou; Wang, Chun-Hai] COFCO Nutr & Hlth Res Inst, Beijing Key Lab Nutr Hlth & Food Safety, Beijing 100209, Peoples R China. [Wu, Jiajia] Agilent Technol China Co Ltd, Wangjingbei Rd, Beijing 100102, Peoples R China. [Wang, Chun-Hai] Univ Durham, Dept Chem, South Rd, Durham DH1 3LE, England. [Tulk, Christopher A.; Molaison, Jamie J.; Feygenson, Mikhail] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37830 USA. [Ivanov, Ilia N.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Yang, Wenge] Carnegie Inst Sci, Geophys Lab, HPSynC, Argonne, IL 60439 USA. [Zhao, Yusheng] Southern Univ Sci & Technol, Dept Phys, Shenzhen, Peoples R China. [Jin, Changqing] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. [Jin, Changqing] Collaborat Innovat Ctr Quantum Matter, Beijing, Peoples R China. [Guthrie, Malcolm] European Spallat Source ERIC, Lund, Sweden. RP Li, K (reprint author), Ctr High Pressure Sci & Technol Adv Res HPSTAR, POB 8009, Beijing 100088, Peoples R China.; Li, K (reprint author), Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA. EM likuo@hpstar.ac.cn RI Dong, Xiao/D-3984-2017; OI Dong, Xiao/0000-0003-4533-1914; ivanov, ilia/0000-0002-6726-2502; Feygenson, Mikhail /0000-0002-0316-3265 FU NSAF [U1530402]; NSFC [21501162]; Energy Frontier Research in Extreme Environment Center (Efree), an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0001057]; DOE-NNSA [DE-NA0001974]; DOE-BES [DE-FG02-99ER45775, DE-AC02-06CH11357]; NSF; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; NSF MOST; Special Program for Applied Research on Super Computation of NSFC-Guangdong Joint Fund FX The authors acknowledge the support of NSAF (Grant No. U1530402) and NSFC (Grant No. 21501162). This work was supported as part of the Energy Frontier Research in Extreme Environment Center (Efree), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award DE-SC0001057. A portion of this research was performed at HPCAT (Sector 16), Advanced Photon Source (APS), Argonne National Laboratory. HPCAT (Geophysical Lab) operations are supported by DOE-NNSA under Award No. DE-NA0001974 and DOE-BES under Award No. DE-FG02-99ER45775, with partial instrumentation funding by NSF. APS is supported by DOE-BES, under Contract No. DE-AC02-06CH11357. A portion of this research was conducted at the Center for Nanophase Materials Sciences and Spallation Neutron Source, which are sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. The authors thank Dr Antonio F. Moreira dos Santos for the help in the neutron diffraction experiment, Dr Hongping Yan for the help in the in situ XRD experiment and Dr George Cody for valuable discussion. SNAP pressure cells were used to synthesize many of the in situ and ex situ samples used in this study. Work at IOPCAS was supported by NSF & MOST through research projects. The authors thank Agilent Technologies (China), Inc. for assistance in the GC-MS experiment. The metadynamic calculations were performed at Tianhe II in Guangzhou which is supported by Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase). NR 17 TC 0 Z9 0 U1 13 U2 13 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 EI 2041-6539 J9 CHEM SCI JI Chem. Sci. PY 2017 VL 8 IS 1 BP 298 EP 304 DI 10.1039/c6sc02830f PG 7 WC Chemistry, Multidisciplinary SC Chemistry GA EH0LC UT WOS:000391454500033 ER PT J AU Zhang, WK Kjaer, KS Alonso-Mori, R Bergmann, U Chollet, M Fredin, LA Hadt, RG Hartsock, RW Harlang, T Kroll, T Kubicek, K Lemke, HT Liang, HW Liu, YZ Nielsen, MM Persson, P Robinson, JS Solomon, EI Sun, Z Sokaras, D van Driel, TB Weng, TC Zhu, DL Warnmark, K Sundstromb, V Gaffney, KJ AF Zhang, Wenkai Kjaer, Kasper S. Alonso-Mori, Roberto Bergmann, Uwe Chollet, Matthieu Fredin, Lisa A. Hadt, Ryan G. Hartsock, Robert W. Harlang, Tobias Kroll, Thomas Kubicek, Katharina Lemke, Henrik T. Liang, Huiyang W. Liu, Yizhu Nielsen, Martin M. Persson, Petter Robinson, Joseph S. Solomon, Edward I. Sun, Zheng Sokaras, Dimosthenis van Driel, Tim B. Weng, Tsu-Chien Zhu, Diling Warnmark, Kenneth Sundstromb, Villy Gaffney, Kelly J. TI Manipulating charge transfer excited state relaxation and spin crossover in iron coordination complexes with ligand substitution SO CHEMICAL SCIENCE LA English DT Article ID X-RAY-EMISSION; TRANSITION-METAL-COMPLEXES; ABSORPTION SPECTROSCOPY; STRUCTURAL DYNAMICS; LIGHT; TIO2; RESOLUTION; PHOTOSENSITIZATION; RUTHENIUM(II); PERSPECTIVE AB Developing light-harvesting and photocatalytic molecules made with iron could provide a cost effective, scalable, and environmentally benign path for solar energy conversion. To date these developments have been limited by the sub-picosecond metal-to-ligand charge transfer (MLCT) electronic excited state lifetime of iron based complexes due to spin crossover - the extremely fast intersystem crossing and internal conversion to high spin metal-centered excited states. We revitalize a 30 year old synthetic strategy for extending the MLCT excited state lifetimes of iron complexes by making mixed ligand iron complexes with four cyanide (CN-) ligands and one 2,2'-bipyridine (bpy) ligand. This enables MLCT excited state and metal-centered excited state energies to be manipulated with partial independence and provides a path to suppressing spin crossover. We have combined X-ray Free-Electron Laser (XFEL) K beta hard X-ray fluorescence spectroscopy with femtosecond time-resolved UV-visible absorption spectroscopy to characterize the electronic excited state dynamics initiated by MLCT excitation of [Fe(CN)(4)(bpy)](2-). The two experimental techniques are highly complementary; the time-resolved UV-visible measurement probes allowed electronic transitions between valence states making it sensitive to ligand-centered electronic states such as MLCT states, whereas the Kb fluorescence spectroscopy provides a sensitive measure of changes in the Fe spin state characteristic of metal-centered excited states. We conclude that the MLCT excited state of [Fe(CN)(4)(bpy)](2-) decays with roughly a 20 ps lifetime without undergoing spin crossover, exceeding the MLCT excited state lifetime of [Fe(2,2'-bipyridine)(3)](2+) by more than two orders of magnitude. C1 [Zhang, Wenkai; Kjaer, Kasper S.; Bergmann, Uwe; Hartsock, Robert W.; Liang, Huiyang W.; Sun, Zheng; Gaffney, Kelly J.] Stanford Univ, SLAC Natl Accelerator Lab, PULSE Inst, Menlo Pk, CA 94025 USA. [Kjaer, Kasper S.; Harlang, Tobias; Liu, Yizhu; Sundstromb, Villy] Lund Univ, Dept Chem Phys, POB 12 4, S-22100 Lund, Sweden. [Kjaer, Kasper S.; Fredin, Lisa A.; Nielsen, Martin M.; van Driel, Tim B.] Tech Univ Denmark, Dept Phys, Ctr Mol Movies, DK-2800 Lyngby, Denmark. [Alonso-Mori, Roberto; Bergmann, Uwe; Chollet, Matthieu; Kroll, Thomas; Lemke, Henrik T.; Liang, Huiyang W.; Robinson, Joseph S.; Solomon, Edward I.; Zhu, Diling] SLAC Natl Accelerator Lab, LCLS, Menlo Pk, CA 94025 USA. [Persson, Petter] Lund Univ, Theoret Chem Div, POB 124, S-22100 Lund, Sweden. [Hadt, Ryan G.; Hartsock, Robert W.; Kroll, Thomas; Solomon, Edward I.] Stanford Univ, Dept Chem, Stanford, CA 94305 USA. [Kubicek, Katharina] Max Planck Inst Biophys Chem, D-37077 Gottingen, Germany. [Sokaras, Dimosthenis; Weng, Tsu-Chien] SLAC Natl Accelerator Lab, SSRL, Menlo Pk, CA 94025 USA. [Warnmark, Kenneth] Lund Univ, Dept Chem, Ctr Anal & Synth, POB 124, S-22100 Lund, Sweden. RP Kjaer, KS; Gaffney, KJ (reprint author), Stanford Univ, SLAC Natl Accelerator Lab, PULSE Inst, Menlo Pk, CA 94025 USA.; Kjaer, KS (reprint author), Lund Univ, Dept Chem Phys, POB 12 4, S-22100 Lund, Sweden.; Kjaer, KS (reprint author), Tech Univ Denmark, Dept Phys, Ctr Mol Movies, DK-2800 Lyngby, Denmark. EM kaspersk@gmail.com; kgaffney@slac.stanford.edu RI Kroll, Thomas/D-3636-2009; Nielsen, Martin/A-5133-2009; Lemke, Henrik Till/N-7419-2016 OI Nielsen, Martin/0000-0002-8135-434X; Lemke, Henrik Till/0000-0003-1577-8643 FU AMOS program within the Chemical Sciences, Geosciences, and Biosciences Division of the Office of Basic Energy Sciences, Office of Science, U. S. Department of Energy; NSF [CHE-0948211]; German Research Foundation (DFG) [KR3611/2-1]; Danish National Research Foundation; DAN-SCATT; Carlsberg Foundation; Danish Council for Independent Research; Crafoord Foundation; Swedish Research Council (VR); Knut and Alice Wallenberg (KAW) Foundation; European Research Council (ERC) [226136-VISCHEM]; Swedish Energy Agency; Volkswagen Foundation under Peter Paul Ewald fellowship program [Az.: I/85832]; Swedish National Supercomputing Centre; Lund University Intensive Computation Application Research Center supercomputing facilities FX Experiments were carried out at LCLS and SSRL, National User Facilities operated for DOE, OBES by Stanford University. WZ, RWH, HWL, ZS, and KJG acknowledge support from the AMOS program within the Chemical Sciences, Geosciences, and Biosciences Division of the Office of Basic Energy Sciences, Office of Science, U. S. Department of Energy. EIS acknowledges support from the NSF CHE-0948211. RGH acknowledges a Gerhard Casper Stanford Graduate Fellowship and the Achievements Rewards for College Scientists (ARCS) Foundation. TK acknowledges the German Research Foundation (DFG), grant KR3611/2-1. KSK, MMN, and TBvD acknowledge support from the Danish National Research Foundation and from DAN-SCATT. KSK gratefully acknowledge the support of the Carlsberg Foundation and the Danish Council for Independent Research. YL, TH, KW, LF, PP, and VS acknowledge support from the Crafoord Foundation, the Swedish Research Council (VR), the Knut and Alice Wallenberg (KAW) Foundation, the European Research Council (ERC, 226136-VISCHEM) and the Swedish Energy Agency. KK thanks the Volkswagen Foundation for support under the Peter Paul Ewald fellowship program (Az.: I/85832). PP acknowledges support from the Swedish National Supercomputing Centre and the Lund University Intensive Computation Application Research Center supercomputing facilities. NR 57 TC 2 Z9 2 U1 38 U2 38 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 EI 2041-6539 J9 CHEM SCI JI Chem. Sci. PY 2017 VL 8 IS 1 BP 515 EP 523 DI 10.1039/c6sc03070j PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA EH0LC UT WOS:000391454500060 ER PT J AU Sciortino, NF Zenere, KA Corrigan, ME Halder, GJ Chastanet, G Letard, JF Kepert, CJ Neville, SM AF Sciortino, Natasha F. Zenere, Katrina A. Corrigan, Maggie E. Halder, Gregory J. Chastanet, Guillaume Letard, Jean-Francois Kepert, Cameron J. Neville, Suzanne M. TI Four-step iron(II) spin state cascade driven by antagonistic solid state interactions SO CHEMICAL SCIENCE LA English DT Article ID COORDINATION-COMPOUNDS; CROSSOVER MATERIALS; INTERMEDIATE PHASE; 2-STEP; TRANSITION; COMPOUND; COMPLEX; FRAMEWORK; BISTABILITY; CONVERSION AB A four-stepped cascade of Fe(II) high spin (HS) to low spin (LS) states is demonstrated in a family of 2-D Hofmann materials, [Fe-3(II)(saltrz)(6)(M-II(CN)(4))(3)].8(H2O) (M-II = Pd(1(Pd)), Pt(1(Pt)); saltrz = (E)-2-(((4H-1,2,4-triazol- 4-yl) imino) methyl) phenol). Alongside the fully HS and LS Fe(II) states, fractional spin state stabilization occurs at HS/LS values of 5/6, 2/3, and 1/6. This unconventional spin state periodicity is driven by the presence of multiple spin crossover (SCO) active Fe(II) sites which are in subtly distinct environments driven by a network of antagonistic host-host and host-guest interactions. Alternating long-and short-range magnetostructural ordering is achieved over the five distinct spin state ratios (HSLS0.0)-L-1.0, (HSLS0.167)-L-0.833, (HSLS0.333)-L-0.667, (HSLS0.833)-L-0.167, and (HSLS1.0)-L-0.0 owing to the flexibility of this 2-D interdigitated lattice topology interconnected by intermolecular interactions. A distinct wave-like spin state patterning is structurally evidenced for each intermediate phase. C1 [Sciortino, Natasha F.; Zenere, Katrina A.; Corrigan, Maggie E.; Kepert, Cameron J.; Neville, Suzanne M.] Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia. [Halder, Gregory J.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. [Chastanet, Guillaume; Letard, Jean-Francois] Univ Bordeaux, ICMCB, CNRS, UPR 9048, F-33600 Pessac, France. RP Kepert, CJ; Neville, SM (reprint author), Univ Sydney, Sch Chem, Sydney, NSW 2006, Australia. EM suzanne.neville@sydney.edu.au OI Kepert, Cameron/0000-0002-6105-9706 FU Australian Research Council; USA Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; International Synchrotron Access Program (ISAP); Australian Government FX CJK and SMN acknowledge support from Fellowships and Discovery Project funding from the Australian Research Council. GC and JFL thank the Aquitaine Region for supporting the development of the international platform of photomagnetism. Access and use of the facilities of the Advanced Photon Source (APS) was supported by the USA Department of Energy, Office of Science, Office of Basic Energy Sciences (Contract No. DE-AC02-06CH11357). Travel to the APS was funded by the International Synchrotron Access Program (ISAP) managed by the Australian Synchrotron and funded by the Australian Government. NR 33 TC 3 Z9 3 U1 9 U2 9 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 EI 2041-6539 J9 CHEM SCI JI Chem. Sci. PY 2017 VL 8 IS 1 BP 701 EP 707 DI 10.1039/c6sc03114e PG 7 WC Chemistry, Multidisciplinary SC Chemistry GA EH0LC UT WOS:000391454500087 ER PT J AU Palipane, E Lu, J Staten, P Chen, G Schneider, EK AF Palipane, Erool Lu, Jian Staten, Paul Chen, Gang Schneider, Edwin K. TI Investigating the zonal wind response to SST warming using transient ensemble AGCM experiments SO CLIMATE DYNAMICS LA English DT Article DE Greenhouse warming; Finite amplitude wave activity; Wave reflection; Phase speed; Effective diffusivity ID MIDLATITUDE JET VARIABILITY; GENERAL-CIRCULATION MODELS; MEAN FLOW INTERACTION; CLIMATE-CHANGE; ATMOSPHERIC CIRCULATION; SURFACE WESTERLIES; SENSITIVITY; PARAMETERIZATION; DIFFUSIVITY; INSTABILITY AB The response of the atmospheric circulation to greenhouse gas-induced SST warming is investigated using large ensemble experiments with two AGCMs, with a focus on the robust feature of the poleward shift of the eddy driven jet. In these experiments, large ensembles of simulations are conducted by abruptly switching the SST forcing on from January 1st to focus on the wintertime circulation adjustment. A hybrid, finite amplitude wave activity budget analysis is performed to elucidate the nonlinear and irreversible aspects of the eddy-mean flow interaction during the adjustment of the zonal wind towards a poleward shifted state. The results confirm the results from earlier more idealized studies, particularly the importance of reduced dissipation of wave activity, in which the midlatitude decrease of effective diffusivity appears to be dominant. This reduction in dissipation increases the survival of midlatitude waves. These surviving waves, when reaching the upper propagation level in the upper troposphere, are subject to the influence of the increase of reflection phase speed at the poleward side of the mean jet, and thus more waves are reflected equatorward across the jet, giving rise to a poleward transport of momentum and thus an eddy momentum flux convergence for the poleward shift. The relative importance of wave breaking-induced PV mixing versus diabatic PV source in the evolution of the Lagrangian PV gradient is also investigated. The former plays the dominant role in the PV gradient formation during the initial phase of the jet shift, while the latter actually opposes the evolution of the Lagrangian PV gradient at times. C1 [Palipane, Erool] George Mason Univ, Dept Atmospher Ocean & Earth Sci, Fairfax, VA 22030 USA. [Lu, Jian] Pacific Northwest Natl Lab, Richland, WA 99352 USA. [Staten, Paul] Indiana Univ, Dept Geol Sci, Bloomington, IN 47405 USA. [Chen, Gang] Cornell Univ, Dept Atmospher & Earth Sci, Ithaca, NY USA. [Schneider, Edwin K.] Inst Global Environm & Soc, Ctr Ocean Land Atmosphere Studies, Fairfax, VA USA. RP Lu, J (reprint author), Pacific Northwest Natl Lab, Richland, WA 99352 USA. EM jian.lu@pnnl.gov FU NSF [AGS-1064045, ATM-1064079]; Office of Science of the U.S. Department of Energy as part of the Regional and Global Climate Modeling Program; DOE [DE-FOA-0001036] FX E.P. and E.K.S. are supported by NSF Grant AGS-1064045. J.L. is also partly supported by the Office of Science of the U.S. Department of Energy as part of the Regional and Global Climate Modeling Program. G.C. is supported by NSF Grant ATM-1064079 and DOE Grant DE-FOA-0001036. NR 52 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0930-7575 EI 1432-0894 J9 CLIM DYNAM JI Clim. Dyn. PD JAN PY 2017 VL 48 IS 1-2 BP 523 EP 540 DI 10.1007/s00382-016-3092-9 PG 18 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EI2HK UT WOS:000392307300030 ER PT J AU Habib, S Morozov, V Frontiere, N Finkel, H Pope, A Heitmann, K Kumaran, K Vishwanath, V Peterka, T Insley, J Daniel, D Fasel, P Lukic, Z AF Habib, Salman Morozov, Vitali Frontiere, Nicholas Finkel, Hal Pope, Adrian Heitmann, Katrin Kumaran, Kalyan Vishwanath, Venkatram Peterka, Tom Insley, Joe Daniel, David Fasel, Patricia Lukic, Zarija TI HACC: Extreme Scaling and Performance Across Diverse Architectures SO COMMUNICATIONS OF THE ACM LA English DT Article ID COSMOLOGICAL SIMULATIONS; CODE; HYDRODYNAMICS; UNIVERSE; MATTER; POWER AB Supercomputing is evolving toward hybrid and accelerator-based architectures with millions of cores. The Hardware/Hybrid Accelerated Cosmology Code (HACC) framework exploits this diverse landscape at the largest scales of problem size, obtaining high scalability and sustained performance. Developed to satisfy the science requirements of cosmological surveys, HACC melds particle and grid methods using a novel algorithmic structure that flexibly maps across architectures, including CPU/GPU, multi/many-core, and Blue Gene systems. In this Research Highlight, we demonstrate the success of HACC on two very different machines, the CPU/GPU system Titan and the BG/Q systems Sequoia and Mira, attaining very high levels of scalable performance. We demonstrate strong and weak scaling on Titan, obtaining up to 99.2% parallel efficiency, evolving 1.1 trillion particles. On Sequoia, we reach 13.94 PFlops (69.2% of peak) and 90% parallel efficiency on 1,572,864 cores, with 3.6 trillion particles, the largest cosmological benchmark yet performed. HACC design concepts are applicable to several other supercomputer applications. C1 [Habib, Salman; Morozov, Vitali; Frontiere, Nicholas; Finkel, Hal; Pope, Adrian; Heitmann, Katrin; Kumaran, Kalyan; Vishwanath, Venkatram; Peterka, Tom; Insley, Joe] Argonne Natl Lab, Lemont, IL 60439 USA. [Daniel, David; Fasel, Patricia] Los Alamos Natl Lab, Los Alamos, NM USA. [Lukic, Zarija] Lawrence Berkeley Natl Lab, Berkeley, CA USA. RP Habib, S (reprint author), Argonne Natl Lab, Lemont, IL 60439 USA. EM habib@anl.gov; morozov@anl.gov; nfrontiere@anl.gov; hfinkel@anl.gov; apope@anl.gov; heitmann@anl.gov; kumaran@anl.gov; venkat@anl.gov; tpeterka@anl.gov; insley@anl.gov; ddd@lanl.gov; pfj@lanl.gov; zarija@lbl.gov FU DOE/SC [DE-AC02-06CH11357, DE-AC05-00OR22725] FX We are indebted to Bob Walkup for running HACC on a prototype BG/Q system at IBM and to Dewey Dasher for help in arranging access. At ANL, we thank Susan Coghlan, Paul Messina, Mike Papka, Rick Stevens, and Tim Williams for obtaining allocations on different Blue Gene systems. At LLNL, we are grateful to Brian Carnes, Kim Cupps, David Fox, and Michel McCoy for providing access to Sequoia. At ORNL, we thank Bronson Messer and Jack Wells for assistance with Titan. This research used resources of the ALCF, which is supported by DOE/SC under contract DE-AC02-06CH11357 and resources of the OLCF, which is supported by DOE/SC under contract DE-AC05-00OR22725. NR 28 TC 0 Z9 0 U1 0 U2 0 PU ASSOC COMPUTING MACHINERY PI NEW YORK PA 2 PENN PLAZA, STE 701, NEW YORK, NY 10121-0701 USA SN 0001-0782 EI 1557-7317 J9 COMMUN ACM JI Commun. ACM PD JAN PY 2017 VL 60 IS 1 BP 97 EP 104 DI 10.1145/3015569 PG 8 WC Computer Science, Hardware & Architecture; Computer Science, Software Engineering; Computer Science, Theory & Methods SC Computer Science GA EH2ZX UT WOS:000391638400023 ER PT J AU Eisenbach, M AF Eisenbach, Markus TI Large-Scale Calculations for Material Sciences Using Accelerators to Improve Time- and Energy-to-Solution SO COMPUTING IN SCIENCE & ENGINEERING LA English DT Editorial Material C1 [Eisenbach, Markus] Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA. RP Eisenbach, M (reprint author), Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA. EM eisenbachm@ornl.gov FU US Department of Energy, Office of Science, Basic Energy Sciences, Material Sciences and Engineering Division; Office of Advanced Scientific Computing Research; Office of Science of the US Department of Energy [DE-AC05-00OR22725] FX This work has been sponsored by the US Department of Energy, Office of Science, Basic Energy Sciences, Material Sciences and Engineering Division (basic theory and applications) and by the Office of Advanced Scientific Computing Research (software optimization and performance measurements). This research used resources of the Oak Ridge Leadership Computing Facility, which is supported by the Office of Science of the US Department of Energy under contract no. DE-AC05-00OR22725. I thank Eric D. Gedenk of Oak Ridge National Laboratory for his help in editing this article. Additional editorial assistance provided by Laura Wolf of Argonne National Laboratory. NR 0 TC 0 Z9 0 U1 2 U2 2 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1521-9615 EI 1558-366X J9 COMPUT SCI ENG JI Comput. Sci. Eng. PD JAN-FEB PY 2017 VL 19 IS 1 BP 83 EP 85 PG 3 WC Computer Science, Interdisciplinary Applications SC Computer Science GA EH6UJ UT WOS:000391909100012 ER PT J AU Maheshwari, K Katz, D Olabarriaga, SD Wozniak, J Thain, D AF Maheshwari, Ketan Katz, Daniel Olabarriaga, Silvia D. Wozniak, Justin Thain, Douglas TI Report on the first workshop on negative and null results in eScience SO CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE LA English DT Editorial Material C1 [Maheshwari, Ketan] Univ Pittsburgh, Ctr Simulat & Modeling, Pittsburgh, PA 15260 USA. [Katz, Daniel] Univ Illinois, Urbana, IL USA. [Olabarriaga, Silvia D.] Univ Amsterdam, Amsterdam, Netherlands. [Wozniak, Justin] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Thain, Douglas] Notre Dame Univ, South Bend, IN USA. RP Maheshwari, K (reprint author), Univ Pittsburgh, Ctr Simulat & Modeling, Pittsburgh, PA 15260 USA. EM ketancmaheshwari@gmail.com FU National Science Foundation FX We are grateful to the program committee members, the panelists, and the authors who supported the realization of this first workshop. We also thank the reviewers of this special issue. The work by Katz was supported in part by the National Science Foundation while working at the Foundation. Any opinion, finding, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation. NR 21 TC 0 Z9 0 U1 0 U2 0 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1532-0626 EI 1532-0634 J9 CONCURR COMP-PRACT E JI Concurr. Comput.-Pract. Exp. PD JAN PY 2017 VL 29 IS 2 AR UNSP e3908 DI 10.1002/cpe.3908 PG 8 WC Computer Science, Software Engineering; Computer Science, Theory & Methods SC Computer Science GA EH7GI UT WOS:000391940500010 ER PT J AU Mathis, SR Golafale, ST Bacsa, J Steiner, A Ingram, CW Doty, FP Auden, E Hattar, K AF Mathis, Stephan R., II Golafale, Saki T. Bacsa, John Steiner, Alexander Ingram, Conrad W. Doty, F. Patrick Auden, Elizabeth Hattar, Khalid TI Mesoporous stilbene-based lanthanide metal organic frameworks: synthesis, photoluminescence and radioluminescence characteristics SO DALTON TRANSACTIONS LA English DT Article ID COORDINATION POLYMERS; SORPTION PROPERTIES; MAGNETIC-PROPERTIES; COMPUTER-PROGRAM; LUMINESCENCE; PHOTOISOMERIZATION; ENTANGLEMENT; CHROMOPHORE; ADSORPTION; COMPLEXES AB Ultra large pore isostructural metal organic frameworks (MOFs) which exhibit both photoluminescence and scintillation properties, were synthesized from trans-4,4'-stilbenedicarboxylic acid (H2L) and trivalent lanthanide (Ln) metal salts under solvothermal conditions (Ln = Er3+ (1) and Tm3+ (2)). This new class of mesoporous materials is a non-interpenetrating network that features ultra-large diamond shaped pores of dimensions with approximate cross-sectional dimensions of 28 angstrom x 12 angstrom. The fully deprotonated ligand, L, is isolated and rigidified as it serves as the organic linker component of the MOF structure. Its low density unit cells possess asymmetric units with two crystallographically independent Ln(3+) ions in seven coordinate arrangements. A distinct feature of the structure is the bis-bidentate carboxylate groups. They serve as a ligand that coordinates two Ln(III) ions while each L connects four Ln(III) ions yielding an exceptionally large diamond-shaped rectangular network. The structure exhibits ligand-based photoluminescence with increased lifetime compared to free stilbene molecules on exposure to UV radiation, and also exhibits strong scintillation characteristics, comprising of both prompt and delayed radioluminescence features, on exposure to ionizing radiation. C1 [Mathis, Stephan R., II; Golafale, Saki T.; Ingram, Conrad W.] Clark Atlanta Univ, Dept Chem, Ctr Funct Nanoscale Mat, Atlanta, GA 30314 USA. [Bacsa, John] Emory Univ, Dept Chem, Atlanta, GA 30322 USA. [Steiner, Alexander] Univ Liverpool, Dept Chem, Liverpool L69 7ZD, Merseyside, England. [Doty, F. Patrick] Sandia Natl Labs, Livermore, CA 94550 USA. [Auden, Elizabeth; Hattar, Khalid] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Ingram, CW (reprint author), Clark Atlanta Univ, Dept Chem, Ctr Funct Nanoscale Mat, Atlanta, GA 30314 USA. EM cingram@cau.edu OI Golafale, Saki/0000-0003-3215-5202 FU United States National Science Foundation [HRD-0630456, HRD-1305041]; National Nuclear Security Administration [NA0000979]; Department of Energy [DE-FE0022952]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by United States National Science Foundation Grants No. HRD-0630456, HRD-1305041, and National Nuclear Security Administration Grant No. NA0000979 and Department of Energy Grant No. DE-FE0022952. We thank Dr Mark Allendorf and Dr John Perry IV, currently and formerly of Sandia National Laboratories, Livermore, CA, respectively, for their assistance on and insights into the synthesis of MOFs. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 60 TC 0 Z9 0 U1 19 U2 19 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1477-9226 EI 1477-9234 J9 DALTON T JI Dalton Trans. PY 2017 VL 46 IS 2 BP 491 EP 500 DI 10.1039/c6dt03755k PG 10 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EH4FH UT WOS:000391726400020 PM 27966707 ER PT J AU Buchanan, BP Auerbach, DA McManamay, RA Taylor, JM Flecker, AS Archibald, JA Fuka, DR Walter, MT AF Buchanan, Brian P. Auerbach, Daniel A. McManamay, Ryan A. Taylor, Jason M. Flecker, Alexander S. Archibald, Josephine A. Fuka, Daniel R. Walter, M. Todd TI Environmental flows in the context of unconventional natural gas development in the Marcellus Shale SO ECOLOGICAL APPLICATIONS LA English DT Article DE Appalachia; environmental flows; fish; flow regime; hydraulic fracturing; Marcellus Shale ID HYDROLOGIC ALTERATION; WATER WITHDRAWALS; FISH ASSEMBLAGES; RIVER-BASIN; STREAMS; REGIMES; DROUGHT; IMPACTS; HABITAT; RESOURCES AB Quantitative flow-ecology relationships are needed to evaluate how water withdrawals for unconventional natural gas development may impact aquatic ecosystems. Addressing this need, we studied current patterns of hydrologic alteration in the Marcellus Shale region and related the estimated flow alteration to fish community measures. We then used these empirical flow-ecology relationships to evaluate alternative surface water withdrawals and environmental flow rules. Reduced high-flow magnitude, dampened rates of change, and increased low-flow magnitudes were apparent regionally, but changes in many of the flow metrics likely to be sensitive to withdrawals also showed substantial regional variation. Fish community measures were significantly related to flow alteration, including declines in species richness with diminished annual runoff, winter low-flow, and summer median-flow. In addition, the relative abundance of intolerant taxa decreased with reduced winter high-flow and increased flow constancy, while fluvial specialist species decreased with reduced winter and annual flows. Stream size strongly mediated both the impact of withdrawal scenarios and the protection-afforded by environmental flow standards. Under the most intense withdrawal-scenario, 75% of reference headwaters and creeks (drainage areas < 99 km(2)) experienced at least 78% reduction in summer flow, whereas little change was predicted for larger rivers. Moreover, the least intense withdrawal scenario still-reduced summer flows by at least 21% for 50% of headwaters and creeks. The observed 90th quantile flow-ecology relationships indicate that such alteration could reduce species richness by 23% or more. Seasonally varying environmental flow standards and high fixed minimum flows protected the most streams from hydrologic alteration, but common minimum flow standards left numerous locations vulnerable to substantial flow alteration. This study clarifies how additional water demands in the region may adversely affect freshwater biological integrity. The-results make clear that policies to limit or prevent water withdrawals from smaller streams can reduce the risk of ecosystem impairment. C1 [Buchanan, Brian P.; Walter, M. Todd] Cornell Univ, Dept Biol & Environm Engn, Ithaca, NY 14853 USA. [Auerbach, Daniel A.; Flecker, Alexander S.] Cornell Univ, Dept Ecol & Evolutionary Biol, Ithaca, NY 14853 USA. [McManamay, Ryan A.] Oak Ridge Natl Lab, Div Environm Sci, POB 2008, Oak Ridge, TN 37831 USA. [Taylor, Jason M.] USDA ARS, Water Qual & Ecol Res Unit, Natl Sedimentat Lab, Oxford, MS 38655 USA. [Archibald, Josephine A.] Univ Washington, Dept Civil & Environm Engn, Seattle, WA 98195 USA. [Fuka, Daniel R.] Virginia Tech, Biol Syst Engn, Blacksburg, VA 24061 USA. RP Buchanan, BP (reprint author), Cornell Univ, Dept Biol & Environm Engn, Ithaca, NY 14853 USA. EM bb386@cornell.edu FU Appalachian Landscape Conservation Cooperative [2012-03]; NatureNet Fellowship from The Nature Conservancy; Department of Energy, Energy Efficiency and Renewable Energy Office, through Oak Ridge National Laboratory; U.S. Department of Energy [DE-AC05-00OR22725] FX We thank Drs. Jean Brennan, Paul Seelbach, J. R. Rigby, and two anonymous reviewers for insightful conceptual and editorial suggestions that strengthened the manuscript. Robert Miltner of Ohio EPA contributed fish data to the database. M. Weltman-Fahs provided GIS support. We also thank W. Fisher for initiating and managing the early phases of this project. Brian Buchanan, Jason Taylor, and Todd Walter were supported by grant# 2012-03 from the Appalachian Landscape Conservation Cooperative. Dan Auerbach was supported by a NatureNet Fellowship from The Nature Conservancy. Ryan McManamay was supported through a grant with the Department of Energy, Energy Efficiency and Renewable Energy Office, through Oak Ridge National Laboratory, managed by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). NR 78 TC 0 Z9 0 U1 12 U2 12 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1051-0761 EI 1939-5582 J9 ECOL APPL JI Ecol. Appl. PD JAN PY 2017 VL 27 IS 1 BP 37 EP 55 DI 10.1002/eap.1425 PG 19 WC Ecology; Environmental Sciences SC Environmental Sciences & Ecology GA EH7XG UT WOS:000391985300004 PM 28052494 ER PT J AU Bhattarai, BP Myers, KS Bak-Jensen, B Paudyal, S AF Bhattarai, Bishnu P. Myers, Kurt S. Bak-Jensen, Birgitte Paudyal, Sumit TI Multi-Time Scale Control of Demand Flexibility in Smart Distribution Networks SO ENERGIES LA English DT Article DE congestion management; demand response; electric vehicle; hierarchical control; microgrid; smart charging; smart grid ID LOAD FREQUENCY CONTROL; ELECTRIC VEHICLES; WATER-HEATERS; POWER-SYSTEMS; MANAGEMENT; IMPACT; GRIDS AB This paper presents a multi-timescale control strategy to deploy electric vehicle (EV) demand flexibility for simultaneously providing power balancing, grid congestion management, and economic benefits to participating actors. First, an EV charging problem is investigated from consumer, aggregator, and distribution system operator's perspectives. A hierarchical control architecture (HCA) comprising scheduling, coordinative, and adaptive layers is then designed to realize their coordinative goal. This is realized by integrating multi-time scale controls that work from a day-ahead scheduling up to real-time adaptive control. The performance of the developed method is investigated with high EV penetration in a typical residential distribution grid. The simulation results demonstrate that HCA efficiently utilizes demand flexibility stemming from EVs to solve grid unbalancing and congestions with simultaneous maximization of economic benefits to the participating actors. This is ensured by enabling EV participation in day-ahead, balancing, and regulation markets. For the given network configuration and pricing structure, HCA ensures the EV owners to get paid up to five times the cost they were paying without control. C1 [Bhattarai, Bishnu P.; Myers, Kurt S.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Bak-Jensen, Birgitte] Aalborg Univ, Dept Energy Technol, DK-9220 Aalborg, Denmark. [Paudyal, Sumit] Michigan Technol Univ, Dept Elect & Comp Engn, Houghton, MI 49931 USA. RP Bhattarai, BP (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA. EM bishnu.bhattarai@inl.gov; kurt.myers@inl.gov; bbj@et.aau.dk; sumitp@mtu.edu OI Bak-Jensen, Birgitte/0000-0001-8271-1356 FU Laboratory Directed Research and Development fund from Idaho National Laboratory; 'Work for Others' projects for U.S. Army, Navy, and AirForce; Idaho National Laboratory's Program Development Funds FX This work was supported by Laboratory Directed Research and Development fund from Idaho National Laboratory, 'Work for Others' projects for U.S. Army, Navy, and AirForce, and Idaho National Laboratory's Program Development Funds. The authors would like to acknowledge all the funding sources for providing financial supports. NR 41 TC 0 Z9 0 U1 9 U2 9 PU MDPI AG PI BASEL PA ST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLAND SN 1996-1073 J9 ENERGIES JI Energies PD JAN PY 2017 VL 10 IS 1 AR 37 DI 10.3390/en10010037 PG 18 WC Energy & Fuels SC Energy & Fuels GA EI3WG UT WOS:000392422500037 ER PT J AU Zhang, YJ Peng, YL Ma, CQ Shen, B AF Zhang, Yue-Jun Peng, Yu-Lu Ma, Chao-Qun Shen, Bo TI Can environmental innovation facilitate carbon emissions reduction? Evidence from China SO ENERGY POLICY LA English DT Article DE Environmental innovation; Carbon emissions trading; China; SGMM; PSM-DID ID FOREIGN DIRECT-INVESTMENT; RESEARCH-AND-DEVELOPMENT; UNIT-ROOT TESTS; ECO-INNOVATION; PANEL-DATA; ECONOMIC-GROWTH; EMPIRICAL-EVIDENCE; CO2 EMISSIONS; EU ETS; STRUCTURAL DECOMPOSITION AB Environmental innovation has been recognized as an efficient way of addressing environmental problems. However, how environmental innovation may affect carbon emissions in China and whether the effect may differ among various environmental innovation variables remain to be investigated. Therefore, based on the panel data of China's 30 provinces during 2000-2013, we use a system generalized method of moments (SGMM) technique to estimate the effect of environmental innovation on carbon emissions in China. Also, we evaluate the effect on carbon emission reduction of China's initial carbon emissions trading (CET) scheme. Empirical results indicate that, most environmental innovation measures in China reduce carbon emissions effectively. Among the various environmental innovation factors, energy efficiency exerts the most evident effect on carbon emissions abatement in China; meanwhile, resources for innovation and knowledge innovation also play prominent roles in this regard. However, the impact of governmental environmental policies on curbing carbon emissions reduction suffers from a lag effect, which mainly occurred during 2006-2013. Finally, despite the short time of operation and incomplete market mechanism, the pilot CET in China has appeared relatively promising with regard to carbon emissions reduction. C1 [Zhang, Yue-Jun; Peng, Yu-Lu; Ma, Chao-Qun] Hunan Univ, Sch Business, Changsha 410082, Hunan, Peoples R China. [Zhang, Yue-Jun; Peng, Yu-Lu; Ma, Chao-Qun] Hunan Univ, Ctr Resource & Environm Management, Changsha 410082, Hunan, Peoples R China. [Shen, Bo] Lawrence Berkeley Natl Lab, Energy Anal & Environm Impacts Div, Berkeley, CA 94720 USA. RP Zhang, YJ (reprint author), Hunan Univ, Sch Business, Changsha 410082, Hunan, Peoples R China. EM zyjmis@l26.com FU National Natural Science Foundation of China [71273028, 71322103, 71431008]; National Special Support Program for High-Level Personnel from the Central Government of China; Hunan Youth Talent Program FX We gratefully acknowledge the financial support from the National Natural Science Foundation of China (nos. 71273028, 71322103 and 71431008), National Special Support Program for High-Level Personnel from the Central Government of China and Hunan Youth Talent Program. We would also like to thank the seminar participants at the Center for Resource and Environmental Management of Hunan University for their insightful comments. NR 84 TC 0 Z9 0 U1 22 U2 22 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0301-4215 EI 1873-6777 J9 ENERG POLICY JI Energy Policy PD JAN PY 2017 VL 100 BP 18 EP 28 DI 10.1016/j.enpol.2016.10.005 PG 11 WC Energy & Fuels; Environmental Sciences; Environmental Studies SC Energy & Fuels; Environmental Sciences & Ecology GA EH6SJ UT WOS:000391903900003 ER PT J AU McGrail, BP Schaef, HT Spane, FA Cliff, JB Qafoku, O Horner, JA Thompson, CJ Owen, AT Sullivan, CE AF McGrail, B. Peter Schaef, Herbert T. Spane, Frank A. Cliff, John B. Qafoku, Odeta Horner, Jake A. Thompson, Christopher J. Owen, Antoinette T. Sullivan, Charlotte E. TI Field Validation of Supercritical CO2 Reactivity with Basalts SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LETTERS LA English DT Article ID CARBON-DIOXIDE; RATES; DISPOSAL; STORAGE AB Continued global use of fossil fuels places a premium on developing technology solutions to minimize increases in atmospheric CO2 levels. CO2 storage in reactive basalts might be one of these solutions by permanently converting injected gaseous CO2 into solid carbonates. Herein, we report results from a field demonstration in which similar to 1000 metric tons of CO2 was injected into a natural basalt formation in eastern Washington state. Following post-injection monitoring for 2 years, cores were obtained from within the injection zone and subjected to detailed physical and chemical analysis. Nodules found in vesicles throughout the cores were identified as the carbonate mineral, ankerite Ca[Fe,Mg,Mr](CO3)(2). Carbon isotope analysis showed the nodules are chemically distinct compared with natural carbonates present in the basalt and in clear correlation with the isotopic signature of the injected CO2. These findings provide field validation of rapid mineralization rates observed from years of laboratory testing with basalts. C1 [McGrail, B. Peter; Schaef, Herbert T.; Spane, Frank A.; Cliff, John B.; Qafoku, Odeta; Horner, Jake A.; Thompson, Christopher J.; Owen, Antoinette T.; Sullivan, Charlotte E.] Pacific Northwest Natl Lab, POB 999,MS-K4-18, Richland, WA 99352 USA. RP McGrail, BP (reprint author), Pacific Northwest Natl Lab, POB 999,MS-K4-18, Richland, WA 99352 USA. EM pete.mcgrail@pnnl.gov FU U.S. Department of Energy (DOE), Office of Fossil Energy, through the National Energy Technology Laboratory (Morgantown, WV); Big Sky Regional Carbon Partnership; U.S. Department of Energy Regional Carbon Sequestration Partnership Program; Shell Exploration Production Co.; Portland General Electric; Schlumberger, Inc.; DOE's Office of Biological and Environmental Research; DOE by Battelle [DE-AC05-76RL01830]; Boise, Inc. FX This work was supported by the U.S. Department of Energy (DOE), Office of Fossil Energy, through the National Energy Technology Laboratory (Morgantown, WV), the Big Sky Regional Carbon Partnership, the U.S. Department of Energy Regional Carbon Sequestration Partnership Program, Boise, Inc., Shell Exploration & Production Co., Portland General Electric, and Schlumberger, Inc. Several of the analyses were performed at EMSL, the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research, and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated for DOE by Battelle under Contract DE-AC05-76RL01830. NR 17 TC 2 Z9 2 U1 9 U2 9 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2328-8930 J9 ENVIRON SCI TECH LET JI Environ. Sci. Technol. Lett. PD JAN PY 2017 VL 4 IS 1 BP 6 EP 10 DI 10.1021/acs.estlett.6b00387 PG 5 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EH6VH UT WOS:000391911500002 ER PT J AU Moore, CM Staples, O Jenkins, RW Brooks, TJ Semelsberger, TA Sutton, AD AF Moore, Cameron M. Staples, Orion Jenkins, Rhodri W. Brooks, Ty J. Semelsberger, Troy A. Sutton, Andrew D. TI Acetaldehyde as an ethanol derived bio-building block: an alternative to Guerbet chemistry SO GREEN CHEMISTRY LA English DT Article ID ALDOL CONDENSATION; FERMENTATION; ALCOHOLS; DEHYDROGENATION; HYDROCARBONS; BIOETHANOL; CONVERSION; CATALYSTS; DIOXIDE; FUELS AB In this work, we describe a highly selective poly-aldol condensation of acetaldehyde, which can readily be obtained via dehydrogenation of ethanol. The process operates under mild temperatures (100 degrees C or less) using commercially available catalysts and exhibits excellent total carbon yield of C4+ products with good selectivity for C-6 products. The products derived from the reactions described herein are shown to be candidate drop-in fuel replacements for compression ignition engines and precursors to valuable chemicals. C1 [Moore, Cameron M.; Staples, Orion; Jenkins, Rhodri W.; Brooks, Ty J.; Sutton, Andrew D.] Div Chem, MS K558, Los Alamos, NM USA. [Semelsberger, Troy A.] Los Alamos Natl Lab, Mat Phys Applicat Div, MS K793, Los Alamos, NM 87545 USA. RP Sutton, AD (reprint author), Div Chem, MS K558, Los Alamos, NM USA. EM adsutton@lanl.gov OI Sutton, Andrew/0000-0001-7984-1715 FU LANL Laboratory Directed Research and Development (LDRD) program [LDRD20160095ER]; Office of Energy Efficiency & Renewable Energy (EERE) Bioenergy Technology Office (BETO); LANL LDRD program; U.S. Department of Energy [DE-AC5206NA25396] FX We thank the LANL Laboratory Directed Research and Development (LDRD) program (LDRD20160095ER) and the Office of Energy Efficiency & Renewable Energy (EERE) Bioenergy Technology Office (BETO) for financial support. Additionally we thank the LANL LDRD program for a Director's Postdoctoral Fellowship to CMM. Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy under contract DE-AC5206NA25396. NR 35 TC 0 Z9 0 U1 10 U2 10 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9262 EI 1463-9270 J9 GREEN CHEM JI Green Chem. PY 2017 VL 19 IS 1 BP 169 EP 174 DI 10.1039/c6gc02507b PG 6 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA EH4GE UT WOS:000391728900019 ER PT J AU Kim, KH Simmons, BA Singh, S AF Kim, Kwang Ho Simmons, Blake A. Singh, Seema TI Catalytic transfer hydrogenolysis of ionic liquid processed biorefinery lignin to phenolic compounds SO GREEN CHEMISTRY LA English DT Article ID TRANSFER HYDROGENATION; LIGNOCELLULOSIC BIOMASS; ENZYMATIC-HYDROLYSIS; RENEWABLE CHEMICALS; METAL-CATALYSTS; RU/C CATALYST; DEPOLYMERIZATION; PRETREATMENT; CONVERSION; CELLULOSE AB Lignocellulosic biomass has the potential to play a significant role in the global bioeconomy for the production of renewable fuels and chemicals. It has been estimated that there are roughly a billion tons of lignocellulose available annually in the United States alone. Valorization of residual lignin streams generated from lignocellulosic biorefineries is key for economic viability and sustainability. In this work, catalytic transfer hydrogenolysis using isopropyl alcohol (IPA) as a hydrogen-donor solvent was employed at 300 degrees C to valorize lignin-enriched residues obtained from an ionic liquid (IL) conversion process. This process results in high liquid yields (65.5 wt%) with a significant amount of monomers present (27 wt%) and low char formation. Compositional analysis of the process streams indicates that alkyl-substituted phenols are the main products. Lignin depolymerization was enhanced at longer reaction times and in the presence of Ru/C, producing more, low molecular weight products with a greater extent of alkylation on the aromatic rings. This work suggests that residual lignin fractions from IL-based lignocellulosic conversion technologies can be depolymerized to value-added products and low molecular weight platform chemicals for the renewable fuels and chemicals sector. C1 [Kim, Kwang Ho; Simmons, Blake A.; Singh, Seema] Joint BioEnergy Inst, Biomass Pretreatment, Emeryville, CA 94608 USA. [Kim, Kwang Ho; Singh, Seema] Sandia Natl Labs, Biomass Sci & Convers Technol Dept, Livermore, CA 94551 USA. [Simmons, Blake A.] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA USA. RP Singh, S (reprint author), Joint BioEnergy Inst, Biomass Pretreatment, Emeryville, CA 94608 USA.; Singh, S (reprint author), Sandia Natl Labs, Biomass Sci & Convers Technol Dept, Livermore, CA 94551 USA. EM seesing@sandia.gov FU U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231] FX This work was conducted by the DOE Joint BioEnergy Institute (http://www.jbei.org) and supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, through contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. NR 40 TC 0 Z9 0 U1 27 U2 27 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9262 EI 1463-9270 J9 GREEN CHEM JI Green Chem. PY 2017 VL 19 IS 1 BP 215 EP 224 DI 10.1039/c6gc02473d PG 10 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA EH4GE UT WOS:000391728900024 ER PT J AU Xu, ZW Hu, ZC Song, YH Wang, JH AF Xu, Zhiwei Hu, Zechun Song, Yonghua Wang, Jianhui TI Risk-Averse Optimal Bidding Strategy for Demand-Side Resource Aggregators in Day-Ahead Electricity Markets Under Uncertainty SO IEEE TRANSACTIONS ON SMART GRID LA English DT Article DE Aggregator; conditional value-at-risk (CVaR); optimal day-ahead bidding; regret; risk-averse; value-at-risk (VaR) ID ROBUST UNIT COMMITMENT; REGRET; LOADS AB This paper first presents a generic model to characterize a variety of flexible demand-side resources (e.g., plug-in electric vehicles and distributed generation). Key sources of uncertainty affecting the modeling results are identified and are characterized via multiple stochastic scenarios. We then propose a risk-averse optimal bidding formulation for the resource aggregator at the demand side based on the conditional value-at-risk (VaR) theory. Specifically, this strategy seeks to minimize the expected regret value over a subset of worst-case scenarios whose collective probability is no more than a threshold value. Our approach ensures the robustness of the day-ahead (DA) bidding strategy while considering the uncertainties associated with the renewable generation, real-time price, and electricity demand. We carry out numerical simulations against three benchmark bidding strategies, including a VaR-based approach and a traditional scenario based stochastic programming approach. We find that the proposed strategy outperforms the benchmark strategies in terms of hedging high regret risks, and results in computational efficiency and DA bidding costs that are comparable to the benchmarks. C1 [Xu, Zhiwei; Hu, Zechun; Song, Yonghua] Tsinghua Univ, Dept Elect Engn, Beijing 100084, Peoples R China. [Wang, Jianhui] Argonne Natl Lab, Lemont, IL 60439 USA. RP Hu, ZC (reprint author), Tsinghua Univ, Dept Elect Engn, Beijing 100084, Peoples R China. EM xu-zw07@mails.tsinghua.edu.cn; zechhu@tsinghua.edu.cn; yhsong@tsinghua.edu.cn FU National Natural Science Foundation of China [51477082] FX This work was supported by the National Natural Science Foundation of China under Grant 51477082. NR 30 TC 0 Z9 0 U1 2 U2 2 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3053 EI 1949-3061 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD JAN PY 2017 VL 8 IS 1 BP 96 EP 105 DI 10.1109/TSG.2015.2477101 PG 10 WC Engineering, Electrical & Electronic SC Engineering GA EH4EP UT WOS:000391724500009 ER PT J AU Li, CJ Yu, XH Yu, WW Chen, G Wang, JH AF Li, Chaojie Yu, Xinghuo Yu, Wenwu Chen, Guo Wang, Jianhui TI Efficient Computation for Sparse Load Shifting in Demand Side Management SO IEEE TRANSACTIONS ON SMART GRID LA English DT Article DE Sparse load shifting; demand-side management; game theory; smart appliances scheduling; Newton method; fast gradient ID SMART GRIDS; FRAMEWORK AB This paper introduces a distributed algorithm for sparse load shifting in demand-side management with a focus on the scheduling problem of residential smart appliances. By the sparse load shifting strategy, customers' discomfort is reduced. Although there are many game theoretic models for the demand-side management problem, the computational efficiency of finding Nash equilibrium that globally minimizes the total energy consumption cost and the peak-to-average ratio is still an outstanding issue. We develop a bidirectional framework for solving the demand-side management problem in a distributed way to substantially improve the search efficiency. A Newton method is employed to accelerate the centralized coordination of demand side management strategies that super-linearly converge to a better Nash equilibrium minimizing the peak-to-average ratio. Furthermore, dual fast gradient and convex relaxation are applied to tackle the sub-problem for customers' best response, which is able to relieve customers' discomfort from load shifting or interrupting. Detailed results from illustrative case studies are presented and discussed, which shows the costs of energy consumption and daily peak demand by our algorithm are reduced. Finally, some conclusions are drawn. C1 [Li, Chaojie; Yu, Xinghuo] RMIT Univ, Sch Elect & Comp Engn, Melbourne, Vic 3000, Australia. [Yu, Wenwu] Southeast Univ, Dept Math, Nanjing 210096, Jiangsu, Peoples R China. [Chen, Guo] Univ Newcastle, Sch Elect Engn & Comp Sci, Callaghan, NSW 2308, Australia. [Wang, Jianhui] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA. RP Chen, G (reprint author), Univ Newcastle, Sch Elect Engn & Comp Sci, Callaghan, NSW 2308, Australia. EM cjlee.cqu@163.com; x.yu@rmit.edu.au; wwyu@seu.edu.cn; guochen@ieee.org; jianhui.wang@anl.gov RI Yu, Wenwu/G-5496-2012 OI Yu, Wenwu/0000-0003-3755-179X FU Australian Research Council (ARC) [140100544, 130102244]; ARC [160100675]; National Natural Science Foundation of China [61322302]; National Ten Thousand Talent Program for Young Top-Notch Talents; Six Talent Peaks of Jiangsu Province of China [2014-DZXX-004] FX This work was supported in part by the Australian Research Council (ARC) Discovery Scheme under Grant 140100544 and Grant 130102244, in part by the ARC Discovery Early Career Researcher Award Scheme under Grant 160100675, in part by the National Natural Science Foundation of China under Grant 61322302, in part by the National Ten Thousand Talent Program for Young Top-Notch Talents, and in part by the Six Talent Peaks of Jiangsu Province of China under Grant 2014-DZXX-004. Paper no. TSG-00084-2015. NR 30 TC 0 Z9 0 U1 4 U2 4 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3053 EI 1949-3061 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD JAN PY 2017 VL 8 IS 1 BP 250 EP 261 DI 10.1109/TSG.2016.2521377 PG 12 WC Engineering, Electrical & Electronic SC Engineering GA EH4EP UT WOS:000391724500024 ER PT J AU Kim, K Yang, F Zavala, VM Chien, AA AF Kim, Kibaek Yang, Fan Zavala, Victor M. Chien, Andrew A. TI Data Centers as Dispatchable Loads to Harness Stranded Power SO IEEE TRANSACTIONS ON SUSTAINABLE ENERGY LA English DT Article DE Cloud computing; energy markets; green computing; power grid; renewable portfolio standard (RPS); renewable power AB We analyze how traditional data center placement and optimal placement of dispatchable data centers affect power grid efficiency. We use detailed network models, stochastic optimization formulations, and diverse renewable generation scenarios to perform our analysis. Our results reveal that significant spillage and stranded power will persist in power grids as wind power levels are increased. A counter-intuitive finding is that collocating data centers with inflexible loads next to wind farms has limited impacts on renewable portfolio standard (RPS) goals because it provides limited system-level flexibility. Such an approach can, in fact, increase stranded power and fossil-fueled generation. In contrast, optimally placing data centers that are dispatchable provides system-wide flexibility, reduces stranded power, and improves efficiency. In short, optimally placed dispatchable computing loads can enable better scaling to high RPS. In our case study, we find that these dispatchable computing loads are powered to 60-80% of their requested capacity, indicating that there are significant economic incentives provided by stranded power. C1 [Kim, Kibaek] Argonne Natl Lab, Math & Comp Sci Div, Lemont, IL 60439 USA. [Yang, Fan; Chien, Andrew A.] Univ Chicago, Dept Comp Sci, Chicago, IL 60637 USA. [Zavala, Victor M.] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA. [Zavala, Victor M.; Chien, Andrew A.] Argonne Natl Lab, MCS Div, Lemont, IL 60439 USA. RP Kim, K (reprint author), Argonne Natl Lab, Math & Comp Sci Div, Lemont, IL 60439 USA. EM kimk@anl.gov; fanyang@cs.uchicago.edu; victor.zavala@wisc.edu; achien@cs.uchicago.edu FU U.S. Department of Energy, Office of Science [DE-AC02-06CH11357]; National Science Foundation [CNS-1405959] FX This work was supported in part by the U.S. Department of Energy, Office of Science, under contract number DE-AC02-06CH11357 and in part by the National Science Foundation under Award CNS-1405959. Paper no. TSTE-00188-2016. NR 33 TC 0 Z9 0 U1 4 U2 4 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3029 J9 IEEE T SUSTAIN ENERG JI IEEE Trans. Sustain. Energy PD JAN PY 2017 VL 8 IS 1 BP 208 EP 218 DI 10.1109/TSTE.2016.2593607 PG 11 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Electrical & Electronic SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA EH0SD UT WOS:000391473100021 ER PT J AU Baker, K Hug, G Li, X AF Baker, Kyri Hug, Gabriela Li, Xin TI Energy Storage Sizing Taking Into Account Forecast Uncertainties and Receding Horizon Operation SO IEEE TRANSACTIONS ON SUSTAINABLE ENERGY LA English DT Article DE Batteries; energy storage; optimal scheduling; power system planning; wind energy AB Energy storage systems (ESS) have the potential to be very beneficial for applications such as reducing the ramping of generators, peak shaving, and balancing not only the variability introduced by renewable energy sources, but also the uncertainty introduced by errors in their forecasts. Optimal usage of storage may result in reduced generation costs and an increased use of renewable energy. However, optimally sizing these devices is a challenging problem. This paper aims to provide the tools to optimally size an ESS under the assumption that it will be operated under a model predictive control scheme and that the forecast of the renewable energy resources include prediction errors. A two-stage stochastic model predictive control is formulated and solved, where the optimal usage of the storage is simultaneously determined along with the optimal generation outputs and size of the storage. Wind forecast errors are taken into account in the optimization problem via probabilistic constraints for which an analytical form is derived. This allows for the stochastic optimization problem to be solved directly, without using sampling-based approaches, and sizing the storage to account not only for a wide range of potential scenarios, but also for a wide range of potential forecast errors. In the proposed formulation, we account for the fact that errors in the forecast affect how the device is operated later in the horizon and that a receding horizon scheme is used in operation to optimally use the available storage. C1 [Baker, Kyri] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Hug, Gabriela] Swiss Fed Inst Technol, Dept Informat Technol & Elect Engn, CH-8092 Zurich, Switzerland. [Li, Xin] Carnegie Mellon Univ, Dept Elect & Comp Engn, Pittsburgh, PA 15213 USA. RP Baker, K (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM kyri.baker@nrel.gov; ghug@ethz.ch; xinli@ece.cmu.edu OI Baker, Kyri/0000-0002-6854-9134 FU Grid Technologies Collaborative; National Science Foundation [ECCS-1027576]; National Energy Technology Laboratory; SYSU-CMU Joint Institute of Engineering FX This work was supported in part by the Grid Technologies Collaborative, in part by the National Science Foundation under Grant ECCS-1027576, in part by the National Energy Technology Laboratory, and in part by the SYSU-CMU Joint Institute of Engineering. NR 23 TC 0 Z9 0 U1 2 U2 2 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3029 J9 IEEE T SUSTAIN ENERG JI IEEE Trans. Sustain. Energy PD JAN PY 2017 VL 8 IS 1 BP 331 EP 340 DI 10.1109/TSTE.2016.2599074 PG 10 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Electrical & Electronic SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA EH0SD UT WOS:000391473100032 ER PT J AU McGovern, ME Balch, DK Reis, H AF McGovern, M. E. Balch, D. K. Reis, H. TI Non-destructive evaluation and characterisation of high-temperature hydrogen attack in carbon steel pressure vessels SO INSIGHT LA English DT Article DE high-temperature hydrogen attack; carbon steels; Nelson curves; damage; decarburisation; non-collinear wave mixing ID CR-1 MO STEEL; 3-PHONON INTERACTIONS; ELASTIC WAVES; KINETICS; CAVITY; GROWTH AB A non-destructive testing approach capable of evaluating high-temperature hydrogen attack (HTHA) in pressure vessels made of carbon steel is presented. The approach, involving non-collinear wave mixing of ultrasonic waves, is applied to a test sample extracted from a retired pressure vessel exposed to hydrogen. Results show that the non-linear ultrasonic approach is capable of detecting and assessing HTHA damage through the thickness of the pressure vessels. The method only requires access to the vessels' outside surface, which makes it very attractive for field inspections. C1 [McGovern, M. E.; Reis, H.] Univ Illinois, Dept Ind & Enterprise Syst Engn, 104 S Mathews Ave, Urbana, IL 61801 USA. [Balch, D. K.] Sandia Natl Labs, Livermore, CA 94550 USA. RP Reis, H (reprint author), Univ Illinois, Dept Ind & Enterprise Syst Engn, 104 S Mathews Ave, Urbana, IL 61801 USA. EM h-reis@uiuc.edu NR 27 TC 0 Z9 0 U1 5 U2 5 PU BRITISH INST NON-DESTRUCTIVE TESTING PI NORTHAMPTON PA 1 SPENCER PARADE, NORTHAMPTON NN1 5AA, NORTHANTS, ENGLAND SN 1354-2575 EI 1754-4904 J9 INSIGHT JI Insight PD JAN PY 2017 VL 59 IS 1 BP 11 EP 16 DI 10.1784/insi.2017.59.1.11 PG 6 WC Instruments & Instrumentation; Materials Science, Characterization & Testing SC Instruments & Instrumentation; Materials Science GA EH4IR UT WOS:000391735400005 ER PT J AU Deelman, E Carothers, C Mandal, A Tierney, B Vetter, JS Baldin, I Castillo, C Juve, G Krol, D Lynch, V Mayer, B Meredith, J Proffen, T Ruth, P da Silva, RF AF Deelman, Ewa Carothers, Christopher Mandal, Anirban Tierney, Brian Vetter, Jeffrey S. Baldin, Ilya Castillo, Claris Juve, Gideon Krol, Dariusz Lynch, Vickie Mayer, Ben Meredith, Jeremy Proffen, Thomas Ruth, Paul da Silva, Rafael Ferreira TI PANORAMA: An approach to performance modeling and diagnosis of extreme-scale workflows SO INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS LA English DT Article DE Performance modeling; extreme scale; scientific workflow ID PARALLEL COMPUTATION; SCIENTIFIC WORKFLOWS; SYSTEM; INFRASTRUCTURE; SCIENCE AB Computational science is well established as the third pillar of scientific discovery and is on par with experimentation and theory. However, as we move closer toward the ability to execute exascale calculations and process the ensuing extreme-scale amounts of data produced by both experiments and computations alike, the complexity of managing the compute and data analysis tasks has grown beyond the capabilities of domain scientists. Thus, workflow management systems are absolutely necessary to ensure current and future scientific discoveries. A key research question for these workflow management systems concerns the performance optimization of complex calculation and data analysis tasks. The central contribution of this article is a description of the PANORAMA approach for modeling and diagnosing the run-time performance of complex scientific workflows. This approach integrates extreme-scale systems testbed experimentation, structured analytical modeling, and parallel systems simulation into a comprehensive workflow framework called Pegasus for understanding and improving the overall performance of complex scientific workflows. C1 [Deelman, Ewa; Juve, Gideon; Krol, Dariusz; da Silva, Rafael Ferreira] Univ Southern Calif, Inst Informat Sci, Los Angeles, CA 90089 USA. [Carothers, Christopher] Rensselaer Polytech Inst, Troy, NY 12181 USA. [Mandal, Anirban; Baldin, Ilya; Castillo, Claris; Ruth, Paul] RENCI UNC Chapel Hill, Chapel Hill, NC USA. [Tierney, Brian] Lawrence Berkeley Natl Lab, Berkeley, CA USA. [Vetter, Jeffrey S.; Lynch, Vickie; Mayer, Ben; Meredith, Jeremy; Proffen, Thomas] Oak Ridge Natl Lab, One Bethel Valley Rd,MS 6173, Oak Ridge, TN 37831 USA. [Krol, Dariusz] AGH Univ Sci & Technol, Krakow, Poland. RP Vetter, JS (reprint author), Oak Ridge Natl Lab, One Bethel Valley Rd,MS 6173, Oak Ridge, TN 37831 USA. EM vetter@computer.org RI Proffen, Thomas/B-3585-2009; OI Proffen, Thomas/0000-0002-1408-6031; Ferreira da Silva, Rafael/0000-0002-1720-0928; Lynch, Vickie/0000-0002-5836-7636 FU DOE [DE-SC0012636]; US Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; Scientific User Facilities Division, Office of Basic Energy Sciences; US Department of Energy [DE-AC05-00OR22725] FX This work was funded by the DOE (contract number DE-SC0012636, "Panorama - Predictive Modeling and Diagnostic Monitoring of Extreme Science Workflows''). The development of the neutron scattering simulation workflow was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. The use of Oak Ridge National Laboratory's Spallation Neutron was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences. This manuscript has been authored, in part, by Oak Ridge National Laboratory, which is managed bb UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the US Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). This research is sponsored by the Office of Advanced Scientific Computing Research in the US Department of Energy. NR 68 TC 0 Z9 0 U1 1 U2 1 PU SAGE PUBLICATIONS LTD PI LONDON PA 1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND SN 1094-3420 EI 1741-2846 J9 INT J HIGH PERFORM C JI Int. J. High Perform. Comput. Appl. PD JAN PY 2017 VL 31 IS 1 BP 4 EP 18 DI 10.1177/1094342015594515 PG 15 WC Computer Science, Hardware & Architecture; Computer Science, Interdisciplinary Applications; Computer Science, Theory & Methods SC Computer Science GA EH2BI UT WOS:000391571800002 ER PT J AU Teodoro, G Kurc, T Andrade, G Kong, J Ferreira, R Saltz, J AF Teodoro, George Kurc, Tahsin Andrade, Guilherme Kong, Jun Ferreira, Renato Saltz, Joel TI Application performance analysis and efficient execution on systems with multi-core CPUs, GPUs and MICs: a case study with microscopy image analysis SO INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS LA English DT Article DE Hybrid systems; GPGPU; Intel Xeon Phi; cooperative execution; image analysis ID MODEL; ARCHITECTURES; ALGORITHMS AB We carry out a comparative performance study of multi-core CPUs, GPUs and Intel Xeon Phi (Many Integrated Core (MIC)) with a microscopy image analysis application. We experimentally evaluate the performance of computing devices on core operations of the application. We correlate the observed performance with the characteristics of computing devices and data access patterns, computation complexities, and parallelization forms of the operations. The results show a significant variability in the performance of operations with respect to the device used. The performances of operations with regular data access are comparable or sometimes better on a MIC than that on a GPU. GPUs are more efficient than MICs for operations that access data irregularly, because of the lower bandwidth of the MIC for random data accesses. We propose new performance-aware scheduling strategies that consider variabilities in operation speedups. Our scheduling strategies significantly improve application performance compared with classic strategies in hybrid configurations. C1 [Teodoro, George] Univ Brasilia, Dept Comp Sci, Brasilia, DF, Brazil. [Kurc, Tahsin; Saltz, Joel] SUNY Stony Brook, Dept Biomed Informat, Stony Brook, NY 11794 USA. [Kurc, Tahsin; Saltz, Joel] Oak Ridge Natl Lab, Sci Data Grp, Oak Ridge, TN USA. [Andrade, Guilherme; Ferreira, Renato] Univ Fed Minas Gerais, Dept Comp Sci, Belo Horizonte, MG, Brazil. [Kong, Jun] Emory Univ, Dept Biomed Informat, Atlanta, GA 30322 USA. RP Teodoro, G (reprint author), Univ Brasilia, Inst Exact Sci, Dept Comp Sci, POB 4466, BR-70904970 Brasilia, DF, Brazil. EM teodoro@unb.br FU NCI [HHSN261200800001E, 1U24CA180924-01A1]; NLM [R01LM011119-01, R01LM009239]; National Institutes of Health (NIH) [RC4MD005964, K25CA181503]; CNPq; CAPES; FINEP; Fapemig; INWEB; NSF [OCI-0910735] FX This work was supported in part by the NCI (grant numbers HHSN261200800001E and 1U24CA180924-01A1), the NLM (grant numbers R01LM011119-01 and R01LM009239), and the National Institutes of Health (NIH) (grant numbers RC4MD005964 and K25CA181503), the CNPq, CAPES, FINEP, Fapemig, and INWEB. This research used resources provided by the XSEDE Science Gateways program and the Keeneland Computing Facility at the Georgia Institute of Technology, which is supported by the NSF under contract OCI-0910735. NR 51 TC 0 Z9 0 U1 2 U2 2 PU SAGE PUBLICATIONS LTD PI LONDON PA 1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND SN 1094-3420 EI 1741-2846 J9 INT J HIGH PERFORM C JI Int. J. High Perform. Comput. Appl. PD JAN PY 2017 VL 31 IS 1 BP 32 EP 51 DI 10.1177/1094342015594519 PG 20 WC Computer Science, Hardware & Architecture; Computer Science, Interdisciplinary Applications; Computer Science, Theory & Methods SC Computer Science GA EH2BI UT WOS:000391571800004 PM 28239253 ER PT J AU Geist, A Reed, DA AF Geist, Al Reed, Daniel A. TI A survey of high-performance computing scaling challenges SO INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS LA English DT Article DE Reliability; exascale systems; cloud computing; energy efficiency; data center AB Commodity clusters revolutionized high-performance computing when they first appeared two decades ago. As scale and complexity have grown, new challenges in reliability and systemic resilience, energy efficiency and optimization and software complexity have emerged that suggest the need for re-evaluation of current approaches. This paper reviews the state of the art and reflects on some of the challenges likely to be faced when building trans-petascale computing systems, using insights and perspectives drawn from operational experience and community debates. C1 [Geist, Al] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Reed, Daniel A.] Univ Iowa, Dept Comp Sci, Iowa City, IA 52242 USA. RP Reed, DA (reprint author), Univ Iowa, Dept Comp Sci, Iowa City, IA 52242 USA. EM dan-reed@uiowa.edu FU US Department of Energy Office of Science [DE-AC0500OR22725]; National Science Foundation (NSF) [ACI-1349521] FX Al Geist acknowledges support from the US Department of Energy Office of Science (contract DE-AC0500OR22725). Daniel A Reed acknowledges support from the National Science Foundation (NSF grant ACI-1349521). NR 24 TC 0 Z9 0 U1 1 U2 1 PU SAGE PUBLICATIONS LTD PI LONDON PA 1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND SN 1094-3420 EI 1741-2846 J9 INT J HIGH PERFORM C JI Int. J. High Perform. Comput. Appl. PD JAN PY 2017 VL 31 IS 1 BP 104 EP 113 DI 10.1177/1094342015597083 PG 10 WC Computer Science, Hardware & Architecture; Computer Science, Interdisciplinary Applications; Computer Science, Theory & Methods SC Computer Science GA EH2BI UT WOS:000391571800009 ER PT J AU Hammetter, CI Jones, RL Stauffacher, HL Schoenherr, TF AF Hammetter, C. I. Jones, R. L. Stauffacher, H. L. Schoenherr, T. F. TI Measurement and modeling of supersonic hailstone impacts SO INTERNATIONAL JOURNAL OF IMPACT ENGINEERING LA English DT Article DE Hailstone; Impact; Impulse; Model; Supersonic ID ICE IMPACTS; KINEMATICS AB Hailstone impacts can be detrimental to the lightweight structures of aerofoils from ground-based wind turbine blades to supersonic aircraft wings. Hailstone impacts have been studied and modeled in recent years but the work has not yet reached a higher-velocity regime that is relevant to many current applications. We have pushed higher into this regime with new approaches in both modeling and experimental measurement of hailstone impacts. The impulses of hailstone impacts on a flat plate were measured up through supersonic velocities and over a range of impact angles using the Sum of Weighted Accelerations Technique (SWAT) developed at Sandia National Laboratories. These results are compared with the impulses predicted by finite element simulations that improve upon existing material models from literature. The result of this work is a hailstone impact model, calibrated by experiments, that is capable of capturing the impulses imparted on structures by hailstones traveling up to supersonic velocities and impacting over a range of angles. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Hammetter, C. I.; Jones, R. L.; Stauffacher, H. L.; Schoenherr, T. F.] Sandia Natl Labs, POB 5800,Mail Stop 0840, Albuquerque, NM 87185 USA. RP Hammetter, CI (reprint author), Sandia Natl Labs, POB 5800,Mail Stop 0840, Albuquerque, NM 87185 USA. EM cihamme@sandia.gov NR 21 TC 0 Z9 0 U1 1 U2 1 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0734-743X EI 1879-3509 J9 INT J IMPACT ENG JI Int. J. Impact Eng. PD JAN PY 2017 VL 99 BP 48 EP 57 DI 10.1016/j.ijimpeng.2016.09.001 PG 10 WC Engineering, Mechanical; Mechanics SC Engineering; Mechanics GA EH6SM UT WOS:000391904200005 ER PT J AU Tomar, V Sachan, R AF Tomar, Vikas Sachan, Ritesh TI Interface Strength Measurements SO JOM LA English DT Editorial Material C1 [Tomar, Vikas] Purdue Univ, W Lafayette, IN 47907 USA. [Sachan, Ritesh] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Tomar, V (reprint author), Purdue Univ, W Lafayette, IN 47907 USA. EM Tomar@purdue.edu; sachanr@ornl.gov NR 0 TC 0 Z9 0 U1 4 U2 4 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD JAN PY 2017 VL 69 IS 1 BP 12 EP 12 DI 10.1007/s11837-016-2158-9 PG 1 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA EH0MM UT WOS:000391458200001 ER PT J AU Lawrence, SK Somerday, BP Karnesky, RA AF Lawrence, S. K. Somerday, B. P. Karnesky, R. A. TI Elastic Property Dependence on Mobile and Trapped Hydrogen in Ni-201 SO JOM LA English DT Article ID SINGLE-CRYSTALS; STAINLESS-STEEL; NICKEL; EMBRITTLEMENT; VACANCIES; FRACTURE; CRACKING; EQUILIBRIUM; SEGREGATION; FAILURE AB Enhanced dislocation processes can accompany decohesion mechanisms during hydrogen degradation of ductile structural metals. However, hydrogen-deformation interactions and the role of defects in degradation processes remain poorly understood. In the current study, nanoindentation within specifically oriented grains in as-received, hydrogen-charged, aged, and hydrogen re-charged conditions revealed a "hysteresis" of indentation modulus, while the indentation hardness varied minimally. Thermal pre-charging with approximately 2000 appm hydrogen decreases the indentation modulus by similar to 20%, aging leads to a slight recovery, but re-charging drives the modulus back down to values similar to those measured in the hydrogen-charged condition. This "hysteresis" indicates that dissolved interstitial hydrogen is not solely responsible for mechanical property alterations; hydrogen trapped at defects also contributes to elastic property variation. C1 [Lawrence, S. K.; Karnesky, R. A.] Sandia Natl Labs, Livermore, CA 94550 USA. [Somerday, B. P.] Southwest Res Inst, 6220 Culebra Rd, San Antonio, TX 78238 USA. [Somerday, B. P.] Kyushu Univ, Int Inst Carbon Neutral Energy Res WPI I2CNER, Nishi Ku, 744 Moto Oka, Fukuoka 8190395, Japan. [Lawrence, S. K.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Lawrence, SK (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA.; Lawrence, SK (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM slawrence@lanl.gov OI Karnesky, Richard/0000-0003-4717-457X; Lawrence, Samantha/0000-0002-7900-4391 FU DOE NNSA Stewardship Science Graduate Fellowship [DE-NA0002135]; Laboratory Directed Research and Development program at Sandia National Laboratories [SNL-LDRD-173116]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by the DOE NNSA Stewardship Science Graduate Fellowship [Grant DE-NA0002135] (SKL) and the Laboratory Directed Research and Development program at Sandia National Laboratories [Grant SNL-LDRD-173116], a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. NR 31 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD JAN PY 2017 VL 69 IS 1 BP 45 EP 50 DI 10.1007/s11837-016-2157-x PG 6 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA EH0MM UT WOS:000391458200006 ER PT J AU Boudreaux, P Pallin, S Jackson, R AF Boudreaux, Philip Pallin, Simon Jackson, Roderick TI Investigation of the proposed solar-driven moisture phenomenon in asphalt shingle roofs SO JOURNAL OF BUILDING PHYSICS LA English DT Article DE Building envelope; hygrothermal analysis; attics; roofs; moisture; unvented; sealed; semi-conditioned AB Unvented attics are an energy-efficiency measure to reduce the thermal load of the conditioned space and decrease the space conditioning energy consumption by about 10%. This retrofit is usually done by spraying polyurethane foam underneath the roof sheathing, and on the gables and soffits of an attic to provide an air barrier and a thermal control layer. Unvented attics perform well from this perspective, but from a moisture perspective sometimes homes with unvented attics have high interior humidity or moisture damage to the roof. As homes become more air tight and energy efficient, a better understanding of the hygrothermal dynamics of homes with energy-efficient envelopes becomes more important. One proposed reason for high unvented attic humidity has been that moisture can come through the asphalt shingle roof system and increase the moisture content of the roof sheathing and attic air. This has been called solar-driven moisture. Oak Ridge National Laboratory investigated this proposed phenomenon by examining the physical properties of a roof and the physics required for the phenomenon. Results showed that there are not favorable conditions for solar-driven moisture to occur. Oak Ridge National Laboratory also conducted an experimental study in a home with an unvented attic and compared the humidity below the roof sheathing before and after a vapor impermeable underlayment was installed. There was no statistically significant difference in absolute humidity before and after the impermeable underlayment was installed. The outcomes of the theoretical and experimental studies suggest that solar-driven moisture does not occur in any significant amount. C1 [Boudreaux, Philip; Pallin, Simon; Jackson, Roderick] Oak Ridge Natl Lab, Bldg Technol Res & Integrat Ctr, Oak Ridge, TN 37831 USA. RP Boudreaux, P (reprint author), Oak Ridge Natl Lab, Bldg Technol Res & Integrat Ctr, Oak Ridge, TN 37831 USA. EM boudreauxpr@ornl.gov FU Tennessee Valley Authority; US Department of Energy Building America Program FX The author(s) disclosed receipt of the following financial support for the research, authorship, and/or publication of this article: This study was supported through funding provided by Tennessee Valley Authority and the US Department of Energy Building America Program. NR 16 TC 0 Z9 0 U1 3 U2 3 PU SAGE PUBLICATIONS LTD PI LONDON PA 1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND SN 1744-2591 EI 1744-2583 J9 J BUILD PHYS JI J. Build Phys. PD JAN PY 2017 VL 40 IS 4 BP 311 EP 323 DI 10.1177/1744259115624183 PG 13 WC Construction & Building Technology SC Construction & Building Technology GA EH5AF UT WOS:000391784300002 ER PT J AU Richard, R Santos-Lozada, AR Dewey, WS Chung, KK AF Richard, Reg Santos-Lozada, Alexis R. Dewey, W. Scott Chung, Kevin K. TI Profile of Patients Without Burn Scar Contracture Development SO JOURNAL OF BURN CARE & RESEARCH LA English DT Article ID CUTANEOUS FUNCTIONAL UNITS; INJURY; REHABILITATION; THERAPY; RISK AB Burn scar contractures (BSCs) are a frequently recognized problem for survivors of burn injury. In the burn literature, many reports focus on the frequency and factors associated with the BSC development. To the contrary, few burn rehabilitation publications report on patients who are able to successfully avoid developing BSC. From a prospective, multicenter study, data were extracted and reviewed on a group of 56 adult burn survivors who were discharged from their acute hospitalization without any measured BSCs. Forty-three variables with a recognized or presumed association with the development of BSCs were analyzed and are reported. Highlighted features of the noncontracted group included being an adult male with an educated background and few associated physical, medical, or social problems. The group had relatively small burn sizes that nonetheless required hospitalization. Despite the overall TBSA, the majority of the burn areas required skin grafting, although this area also represented a small area. The patient group had a longer than expected hospital stay. Rehabilitation was provided to patients on 80% of their hospital days. In addition, patients received sufficient rehabilitation treatment based on the number of cutaneous functional units involved in the burn injury. Patients were judged to have a high pain tolerance and compliant with rehabilitation. The results of this study document the clinical circumstances that patients with burn injury can be discharged from their acute hospitalization with the development of BSC. This study challenges the rehabilitation personnel to expand the upper limit of burn severity that can result in similar positive outcomes. C1 [Richard, Reg; Santos-Lozada, Alexis R.; Dewey, W. Scott; Chung, Kevin K.] US Army Inst Surg Res Burn Ctr, San Antonio, TX USA. [Santos-Lozada, Alexis R.] Oak Ridge Inst Sci & Educ, San Antonio, TX USA. [Santos-Lozada, Alexis R.] Penn State Univ, State Coll, PA USA. RP Richard, R (reprint author), 3698 Chambers Pass, Jbsa Ft Sam Houston, TX 78234 USA. EM eg.l.richard.ctr@mail.mil NR 31 TC 0 Z9 0 U1 1 U2 1 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA TWO COMMERCE SQ, 2001 MARKET ST, PHILADELPHIA, PA 19103 USA SN 1559-047X EI 1559-0488 J9 J BURN CARE RES JI J. Burn Care Res. PD JAN-FEB PY 2017 VL 38 IS 1 BP E62 EP E69 DI 10.1097/BCR.0000000000000418 PG 8 WC Emergency Medicine; Dermatology; Surgery SC Emergency Medicine; Dermatology; Surgery GA EH6FF UT WOS:000391867500010 PM 27505046 ER PT J AU Jasperson, LV McDougal, RJ Diky, V Paulechka, E Chirico, RD Kroenlein, K Iisa, K Dutta, A AF Jasperson, Louis V. McDougal, Rubin J. Diky, Vladimir Paulechka, Eugene Chirico, Robert D. Kroenlein, Kenneth Iisa, Kristiina Dutta, Abhijit TI Liquid-Liquid Equilibrium Measurements for Model Systems Related to Catalytic Fast Pyrolysis of Biomass SO JOURNAL OF CHEMICAL AND ENGINEERING DATA LA English DT Article ID MODIFIED UNIFAC DORTMUND; SCREENING MODEL; COSMO-RS; REAL SOLVENTS; PERFORMANCE; PREDICTION; SOLVATION; REVISION; OPPORTUNITIES; HYDROCARBONS AB We report liquid-liquid mutual solubilities for binary aqueous mixtures involving 2-, 3-, and 4-ethylphenol, 2-, 3-, and 4-methoxyphenol, benzofuran, and 1H-indene for the temperature range (300 < T/K < 360). Measurements in the water rich phase for (2-ethylphenol + water) and (4-ethylphenol + water) were extended to T = 440 K and T = 380 K, respectively, to facilitate comparison with literature values. Liquid liquid equilibrium tie-line determinations were made for four ternary systems involving (water + toluene) mixed with a third component: phenol, 3-ethylphenol, 4-methoxyphenol, or 2,4-dimethylphenol. Literature values at higher temperatures are available for the three (ethylphenol + water) systems, and in general, good agreement is seen. The ternary system (water + toluene + phenol) has been studied previously with inconsistent results reported in the literature, and one report is shown to be anomalous. All systems are modeled with the predictive methods NIST-modified-UNIFAC and NIST-COSMO-SAC, with generally good success (i.e., within 0.05 mole fraction) in the temperature range of interest (300 < T/K < 360). This work is part of a larger project on the testing and development of predictive phase equilibrium models for compound types occurring in catalytic fast,pyrolysis of biomass, and background information for that project is provided. C1 [Jasperson, Louis V.; McDougal, Rubin J.] Wiltec Res Co, 488 S 500 W, Provo, UT 84601 USA. [Diky, Vladimir; Paulechka, Eugene; Chirico, Robert D.; Kroenlein, Kenneth] NIST, Thermodynam Res Ctr, Appl Chem & Mat Div, 325 Broadway, Boulder, CO 80305 USA. [Iisa, Kristiina; Dutta, Abhijit] Natl Renewable Energy Lab, Natl Bioenergy Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. RP Jasperson, LV (reprint author), Wiltec Res Co, 488 S 500 W, Provo, UT 84601 USA.; Kroenlein, K (reprint author), NIST, Thermodynam Res Ctr, Appl Chem & Mat Div, 325 Broadway, Boulder, CO 80305 USA.; Dutta, A (reprint author), Natl Renewable Energy Lab, Natl Bioenergy Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM jasperlv@wiltecresearch.com; kenneth.kroenlein@nist.gov; abhijit.dutta@nrel.gov FU U.S. Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory; U.S. DOE Office of Energy Efficiency and Renewable Energy, Bioenergy Technologies Office (BETO) FX This work was supported by the U.S. Department of Energy under Contract No. DE-AC36-08GO28308 with the National Renewable Energy Laboratory. Funding provided by U.S. DOE Office of Energy Efficiency and Renewable Energy, Bioenergy Technologies Office (BETO). NR 47 TC 0 Z9 0 U1 9 U2 9 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0021-9568 J9 J CHEM ENG DATA JI J. Chem. Eng. Data PD JAN PY 2017 VL 62 IS 1 BP 243 EP 252 DI 10.1021/acs.jced.6b00625 PG 10 WC Thermodynamics; Chemistry, Multidisciplinary; Engineering, Chemical SC Thermodynamics; Chemistry; Engineering GA EH8PR UT WOS:000392035300028 ER PT J AU Koziol, L Fried, LE Goldman, N AF Koziol, Lucas Fried, Laurence E. Goldman, Nir TI Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID MOLECULAR-DYNAMICS SIMULATION; AUGMENTED-WAVE METHOD; LIQUID WATER; BASIS-SET; HYDROCARBONS; CARBON; TEMPERATURE; PRESSURE; REAXFF; METHANE AB We present a method for the creation of classical force fields for water under dissociative thermodynamic conditions by force matching to molecular dynamics trajectories from Kohn-Sham density functional theory (DFT). We apply our method to liquid water under dissociative conditions, where molecular lifetimes are less than 1 ps, and superionic water, where hydrogen ions diffuse at liquid-like rates through an oxygen lattice. We find that, in general, our new models are capable of accurately reproducing the structural and dynamic properties computed from DFT, as well as the molecular concentrations and lifetimes. Overall, our force-matching approach presents a relatively simple way to create classical reactive force fields for a single thermodynamic state point that largely retains the accuracy of DFT while having the potential to access experimental time and length scales. C1 [Koziol, Lucas; Fried, Laurence E.; Goldman, Nir] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94550 USA. [Koziol, Lucas] ExxonMobil Res & Engn Co, 1545 Route 22 East, Annandale, NJ 08801 USA. RP Goldman, N (reprint author), Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94550 USA. EM ngoldman@llnl.gov FU U.S. Department of Energy [DE-AC52-07NA27344]; Laboratory Directed Research and Development Program at LLNL [16-LW-020] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The project 16-LW-020 was funded by the Laboratory Directed Research and Development Program at LLNL with N.G. as principal investigator. NR 74 TC 0 Z9 0 U1 9 U2 9 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9618 EI 1549-9626 J9 J CHEM THEORY COMPUT JI J. Chem. Theory Comput. PD JAN PY 2017 VL 13 IS 1 BP 135 EP 146 DI 10.1021/acs.jctc.6b00707 PG 12 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EH6QE UT WOS:000391898200014 PM 28004938 ER PT J AU Ramezani-Dakhel, H Sadati, M Rahimi, M Ramirez-Hernandez, A Roux, B de Pablo, JJ AF Ramezani-Dakhel, Hadi Sadati, Monirosadat Rahimi, Mohammad Ramirez-Hernandez, Abelardo Roux, Benoit de Pablo, Juan J. TI Understanding Atomic-Scale Behavior of Liquid Crystals at Aqueous Interfaces SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; NEMATIC FILM; THIN-FILM; SURFACE; MONOLAYERS; 5CB; POLARIZATION; ORGANIZATION; ORIENTATION; TRANSITION AB The ordered environment presented by liquid crystals at interfaces enables a range of novel functionalities that is only now beginning to be exploited in applications ranging from light focusing devices to biosensors. One key feature of liquid crystals is that molecular events occurring at an interface propagate over large distances through the bulk. In spite of their importance, our fundamental understanding of liquid crystal-water and liquid crystal-air interfaces remains limited. In this work, we present results from large-scale atomistic molecular dynamics simulations on the organization of the nematic and isotropic phases of the nitrile-containing mesogenic molecule 4-cyano-4'-pentylbiphenyl (5CB) in the vicinity of vacuum and aqueous interfaces. Hybrid boundary conditions are imposed by confining 5CB films between vacuum and an aqueous medium to examine how those two types of interfaces influence the specific structural arrangement and ordering of 5CB. Consistent with experiments, our results indicate that 5CB exhibits homeotropic anchoring at the vacuum interface, and planar alignment at aqueous interfaces. Two-dimensional molecular dynamics potential of mean force calculations and average polarization densities show that the polar nitrile group of 5CB remains hydrated near the aqueous interface, where it modulates the orientation of water molecules. Estimates of the anchoring strength reveal an oscillatory decay and a semilinear decay with distance from the interface in vacuum and water, respectively. C1 [Ramezani-Dakhel, Hadi; Sadati, Monirosadat; Rahimi, Mohammad; de Pablo, Juan J.] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. [Ramezani-Dakhel, Hadi; Roux, Benoit] Univ Chicago, Dept Biochem & Mol Biol, 920 E 58Th St, Chicago, IL 60637 USA. [Ramirez-Hernandez, Abelardo; de Pablo, Juan J.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP de Pablo, JJ (reprint author), Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA.; Roux, B (reprint author), Univ Chicago, Dept Biochem & Mol Biol, 920 E 58Th St, Chicago, IL 60637 USA.; de Pablo, JJ (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM roux@uchicago.edu; depablo@uchicago.edu RI Ramirez-Hernandez, Abelardo/A-1717-2011 OI Ramirez-Hernandez, Abelardo/0000-0002-3569-5223 FU NSF [DMR-1410674]; U.S. Army Research Office through the MURI program [W911NF-15-1-0568] FX We acknowledge the University of Chicago Research Computing Center (RCC) for allocation of computing resources. We further acknowledge the computing resources provided on Blues, a high-performance computing cluster operated by the Laboratory Computing Resource Center (LCRC) at Argonne National Laboratory. The large-scale simulations presented in this work were supported by an NSF grant through DMR-1410674. The analysis of polarization of liquid crystal interfaces and their effect in the bulk was supported by the U.S. Army Research Office through the MURI program (W911NF-15-1-0568). The development of software for analysis of ultra-large molecular dynamics trajectories was supported by DOE, Basic Energy Sciences, Materials Science and Engineering, through MICCoM. NR 50 TC 1 Z9 1 U1 8 U2 8 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9618 EI 1549-9626 J9 J CHEM THEORY COMPUT JI J. Chem. Theory Comput. PD JAN PY 2017 VL 13 IS 1 BP 237 EP 244 DI 10.1021/acs.jctc.6b00844 PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EH6QE UT WOS:000391898200022 PM 27936703 ER PT J AU Angelil, O Stone, D Wehner, M Paciorek, CJ Krishnan, H Collins, W AF Angelil, Oliver Stone, Daithi Wehner, Michael Paciorek, Christopher J. Krishnan, Harinarayan Collins, William TI An Independent Assessment of Anthropogenic Attribution Statements for Recent Extreme Temperature and Rainfall Events SO JOURNAL OF CLIMATE LA English DT Article ID CLIMATE-CHANGE; HEAT-WAVE; PRECIPITATION; RECORD; WEATHER; PERSPECTIVE; CALIFORNIA; EMISSIONS; DROUGHT; CONTEXT AB The annual "State of the Climate'' report, published in the Bulletin of the American Meteorological Society (BAMS), has included a supplement since 2011 composed of brief analyses of the human influence on recent major extreme weather events. There are now several dozen extreme weather events examined in these supplements, but these studies have all differed in their data sources as well as their approaches to defining the events, analyzing the events, and the consideration of the role of anthropogenic emissions. This study reexamines most of these events using a single analytical approach and a single set of climate model and observational data sources. In response to recent studies recommending the importance of using multiple methods for extreme weather event attribution, results are compared from these analyses to those reported in the BAMS supplements collectively, with the aim of characterizing the degree to which the lack of a common methodological framework may or may not influence overall conclusions. Results are broadly similar to those reported earlier for extreme temperature events but disagree for a number of extreme precipitation events. Based on this, it is advised that the lack of comprehensive uncertainty analysis in recent extreme weather attribution studies is important and should be considered when interpreting results, but as yet it has not introduced a systematic bias across these studies. C1 [Angelil, Oliver; Stone, Daithi; Wehner, Michael; Krishnan, Harinarayan; Collins, William] Lawrence Berkeley Natl Lab, Berkeley, CA USA. [Paciorek, Christopher J.] Univ Calif Berkeley, Dept Stat, Berkeley, CA 94720 USA. RP Angelil, O (reprint author), UNSW Australia, Climate Change Res Ctr, Sydney, NSW 2052, Australia. EM molofishy@gmail.com FU Regional and Global Climate Modeling Program of the Office of Biological and Environmental Research in the Department of Energy Office of Science [DE-AC02-05CH11231] FX This work was supported by the Regional and Global Climate Modeling Program of the Office of Biological and Environmental Research in the Department of Energy Office of Science under Contract DE-AC02-05CH11231. Calculations were performed at the National Energy Research Supercomputing Center (NERSC) at the Lawrence Berkeley National Laboratory. We thank Chris Funk, Shreyas Cholia, and Prabhat for helpful discussion. NR 64 TC 0 Z9 0 U1 10 U2 10 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 EI 1520-0442 J9 J CLIMATE JI J. Clim. PD JAN PY 2017 VL 30 IS 1 BP 5 EP 16 DI 10.1175/JCLI-D-16-0077.1 PG 12 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EH6AW UT WOS:000391855700002 ER PT J AU Schiemann, R Demory, ME Shaffrey, LC Strachan, J Vidale, PL Mizielinski, MS Roberts, MJ Matsueda, M Wehner, MF Jung, T AF Schiemann, Reinhard Demory, Marie-Estelle Shaffrey, Len C. Strachan, Jane Vidale, Pier Luigi Mizielinski, Matthew S. Roberts, Malcolm J. Matsueda, Mio Wehner, Michael F. Jung, Thomas TI The Resolution Sensitivity of Northern Hemisphere Blocking in Four 25-km Atmospheric Global Circulation Models SO JOURNAL OF CLIMATE LA English DT Article ID SEA-SURFACE TEMPERATURE; EURO-ATLANTIC REGION; CLIMATE SIMULATIONS; PROJECT ATHENA; ECMWF MODEL; BIASES; VARIABILITY; REANALYSIS; SYSTEM; STREAM AB The aim of this study is to investigate if the representation of Northern Hemisphere blocking is sensitive to resolution in current-generation atmospheric global circulation models (AGCMs). An evaluation is conducted of how well atmospheric blocking is represented in four AGCMs whose horizontal resolution is increased from a grid spacing of more than 100km to about 25 km. It is shown that Euro-Atlantic blocking is simulated overall more credibly at higher resolution (i.e., in better agreement with a 50-yr reference blocking climatology created from the reanalyses ERA-40 and ERA-Interim). The improvement seen with resolution depends on the season and to some extent on the model considered. Euro-Atlantic blocking is simulated more realistically at higher resolution in winter, spring, and autumn, and robustly so across the model ensemble. The improvement in spring is larger than that in winter and autumn. Summer blocking is found to be better simulated at higher resolution by one model only, with little change seen in the other three models. The representation of Pacific blocking is not found to systematically depend on resolution. Despite the improvements seen with resolution, the 25-km models still exhibit large biases in Euro-Atlantic blocking. For example, three of the four 25-km models underestimate winter northern European blocking frequency by about one-third. The resolution sensitivity and biases in the simulated blocking are shown to be in part associated with the mean-state biases in the models' midlatitude circulation. C1 [Schiemann, Reinhard; Demory, Marie-Estelle; Shaffrey, Len C.; Strachan, Jane; Vidale, Pier Luigi] Univ Reading, Dept Meteorol, Natl Ctr Atmospher Sci, Earley Gate,POB 243, Reading RG6 6BB, Berks, England. [Strachan, Jane; Mizielinski, Matthew S.; Roberts, Malcolm J.] Hadley Ctr, Met Off, Exeter, Devon, England. [Matsueda, Mio] Univ Tsukuba, Ctr Computat Sci, Tsukuba, Ibaraki, Japan. [Matsueda, Mio] Univ Oxford, Dept Phys, Oxford, England. [Wehner, Michael F.] Lawrence Berkeley Natl Lab, Berkeley, CA USA. [Jung, Thomas] European Ctr Medium Range Weather Forecasts, Reading, Berks, England. [Jung, Thomas] Alfred Wegener Inst, Bremerhaven, Germany. RP Schiemann, R (reprint author), Univ Reading, Dept Meteorol, Natl Ctr Atmospher Sci, Earley Gate,POB 243, Reading RG6 6BB, Berks, England. EM r.k.schiemann@reading.ac.uk RI Jung, Thomas/J-5239-2012 OI Jung, Thomas/0000-0002-2651-1293 FU NERC-Met Office JWCRP HRCM; NCAS Climate [R8/H12/83/001]; Willis Chair in Climate System Science and Climate Hazards; European Union [641811]; Joint U.K. DECC/DEFRA Met Office Hadley Centre Climate Programme [GA01101]; National Science Foundation (NSF); NICS; NSF; Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan; Regional and Global Climate Modeling Program of the Office of Biological and Environmental Research in the U.S. Department of Energy Office of Science [DE-AC02-05CH11231] FX RS acknowledges NERC-Met Office JWCRP HRCM funding. PLV, MED, and JS acknowledge NCAS Climate Contract R8/H12/83/001 for the High Resolution Climate Modelling program. PLV (UPSCALE PI) acknowledges the Willis Chair in Climate System Science and Climate Hazards that supports his research. The work of LCS was supported by funding from the European Union's Horizon 2020 research and innovation program under the IMPREX Grant Agreement 641811. MJR and MSM were supported by the Joint U.K. DECC/DEFRA Met Office Hadley Centre Climate Programme (GA01101). We thank the team of model developers and infrastructure experts required to conduct the large UPSCALE simulation campaign and acknowledge use of the MONSooN system, a collaborative facility supplied under the JWCRP; the PRACE infrastructure; the Stuttgart HLRS supercomputing center; and the STFC CEDA service for data storage and analysis using the JASMIN platform. The IFS results described herein were obtained during the 2009/10 Athena Project, a computationally intensive project that was carried out using the Athena supercomputer at the University of Tennessee's National Institute for Computational Sciences (NICS), under the auspices of the National Science Foundation (NSF). Support provided by NICS and the NSF are gratefully acknowledged. The MRI model integrations were performed using the Earth Simulator under the framework of the project "Projection of the Change in Future Weather Extremes using Super-High-Resolution Atmospheric Models" supported by the SOUSEI programs of the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan. MFW was supported by the Regional and Global Climate Modeling Program of the Office of Biological and Environmental Research in the U.S. Department of Energy Office of Science under Contract DE-AC02-05CH11231. We thank Olivia Romppainen-Martius and Daniela Domeisen for discussion. NR 43 TC 1 Z9 1 U1 1 U2 1 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 EI 1520-0442 J9 J CLIMATE JI J. Clim. PD JAN PY 2017 VL 30 IS 1 BP 337 EP 358 DI 10.1175/JCLI-D-16-0100.1 PG 22 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EH6AW UT WOS:000391855700020 ER PT J AU Santer, BD Solomon, S Pallotta, G Mears, C Po-Chedley, S Fu, Q Wentz, F Zou, CZ Painter, J Cvijanovic, I Bonfils, C AF Santer, Benjamin D. Solomon, Susan Pallotta, Giuliana Mears, Carl Po-Chedley, Stephen Fu, Qiang Wentz, Frank Zou, Cheng-Zhi Painter, Jeffrey Cvijanovic, Ivana Bonfils, Celine TI Comparing Tropospheric Warming in Climate Models and Satellite Data SO JOURNAL OF CLIMATE LA English DT Article ID MICROWAVE SOUNDING UNIT; OBSERVED TEMPERATURE TRENDS; STRATOSPHERIC AEROSOL; ATMOSPHERIC-TEMPERATURE; TROPICAL TROPOSPHERE; GLOBAL TEMPERATURE; NATURAL INFLUENCES; OZONE DEPLETION; DECADAL CHANGES; MSU CHANNEL-2 AB Updated and improved satellite retrievals of the temperature of the mid-to-upper troposphere (TMT) are used to address key questions about the size and significance of TMT trends, agreement with model-derived TMT values, and whether models and satellite data show similar vertical profiles of warming. A recent study claimed that TMT trends over 1979 and 2015 are 3 times larger in climate models than in satellite data but did not correct for the contribution TMT trends receive from stratospheric cooling. Here, it is shown that the average ratio of modeled and observed TMT trends is sensitive to both satellite data uncertainties and model-data differences in stratospheric cooling. When the impact of lower-stratospheric cooling on TMT is accounted for, and when the most recent versions of satellite datasets are used, the previously claimed ratio of three between simulated and observed near-global TMT trends is reduced to approximately 1.7. Next, the validity of the statement that satellite data show no significant tropospheric warming over the last 18 years is assessed. This claim is not supported by the current analysis: in five out of six corrected satellite TMT records, significant global-scale tropospheric warming has occurred within the last 18 years. Finally, long-standing concerns are examined regarding discrepancies in modeled and observed vertical profiles of warming in the tropical atmosphere. It is shown that amplification of tropical warming between the lower and mid-to-upper troposphere is now in close agreement in the average of 37 climate models and in one updated satellite record. C1 [Santer, Benjamin D.; Pallotta, Giuliana; Painter, Jeffrey; Cvijanovic, Ivana; Bonfils, Celine] Lawrence Livermore Natl Lab, Program Climate Model Diag & Intercomparison, Livermore, CA 94550 USA. [Solomon, Susan] MIT, Earth Atmospher & Planetary Sci, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Mears, Carl; Wentz, Frank] Remote Sensing Syst, Santa Rosa, CA USA. [Po-Chedley, Stephen; Fu, Qiang] Univ Washington, Dept Atmospher Sci, Seattle, WA 98195 USA. [Zou, Cheng-Zhi] NOAA, NESDIS, Ctr Satellite Applicat & Res, Camp Springs, MD USA. RP Santer, BD (reprint author), Lawrence Livermore Natl Lab, Program Climate Model Diag & Intercomparison, Livermore, CA 94550 USA. EM santer1@llnl.gov RI Santer, Benjamin/F-9781-2011 FU U.S. Department of Energy [DE-AC52-07NA27344, LDRD14-ERD-095]; DOE/OBER [SCW1295]; Ellen Swallow Richards Professorship at MIT; UW IGERT Program on Ocean Change [NSF 1068838]; NASA [NNX13AN49G]; NASA Earth Science Directorate under the Satellite Calibration Interconsistency Studies program, NASA [NNH12CF05C]; NOAA [NESDIS-NESDISPO-2009-2001589 (SDS-09-15)]; NOAA/STAR CalVal Program through the Satellite Meteorology and Climatology Division FX We acknowledge the World Climate Research Programme's Working Group on Coupled Modelling, which is responsible for CMIP, and we thank the climate modeling groups for producing and making available their model output. For CMIP, the U.S. Department of Energy's Program for Climate Model Diagnosis and Intercomparison (PCMDI) provides coordinating support and led development of software infrastructure in partnership with the Global Organization for Earth System Science Portals. At LLNL, Philip Cameron-Smith and Paul Durack provided helpful comments, and Charles Doutriaux and Tony Hoang supplied computational support. Work at LLNL was performed under the auspices of the U.S. Department of Energy under Contract DE-AC52-07NA27344 (B.D.S. and J.P.) and under LDRD14-ERD-095 (B.D.S. and G.P.); C.B. and I.C. were supported by the DOE/OBER Early Career Research Program Award SCW1295. Outside of LLNL, support was provided by the Ellen Swallow Richards Professorship at MIT (S.S.); the UW IGERT Program on Ocean Change, NSF 1068838 (S.P-C.); NASA Grant NNX13AN49G (Q.F.); the NASA Earth Science Directorate under the Satellite Calibration Interconsistency Studies program, NASA Grant NNH12CF05C (C.M. and F.J.W.); and NOAA Grant NESDIS-NESDISPO-2009-2001589 (SDS-09-15) and the NOAA/STAR CalVal Program through the Satellite Meteorology and Climatology Division (C-Z.Z). NR 87 TC 0 Z9 0 U1 5 U2 5 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 EI 1520-0442 J9 J CLIMATE JI J. Clim. PD JAN PY 2017 VL 30 IS 1 BP 373 EP 392 DI 10.1175/JCLI-D-16-0333.1 PG 20 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EH6AW UT WOS:000391855700022 ER PT J AU Adak, S Hartl, M Daemen, L Fohtung, E Nakotte, H AF Adak, S. Hartl, M. Daemen, L. Fohtung, E. Nakotte, H. TI Study of oxidation states of the transition metals in a series of Prussian blue analogs using x-ray absorption near edge structure (XANES) spectroscopy SO JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA LA English DT Article DE XANES; Oxidation states; Prussian blue analogs; Hexacyanometallates ID THERMAL-EXPANSION; FINE-STRUCTURE; K-EDGE; COMPLEXES; SPECTRA; COPPER; MECHANISM; SYSTEM; COBALT; XAS AB There have been renewed interests in metal-organic framework classes of materials such as Prussian blue analogues (PBAs) due to their potential usage in energy storage applications. In particular, due to their high surface areas, controllable structures and excellent electrochemical properties, PBAs such as hexacyanometalates M-3(II)[A(III)(CN)(6)]2(*).nH(2)O (M=Mn, Fe, Co, Ni, Cu, Zn; A = Co, Fe, Cr; n= no. of water molecules present), M-2(II)[Fe-II(CN)(6)]2(*).nH(2)O (M=Mn, Co, Ni, Cu, Zn) and mixed hexacyanometalates(III) (Fe1-XCox)(3)[B-III(CN)(6)](2.)nH(2)O (x=0.25, 0.5, 0.75; B= Co, Fe) could have possible usage as a new class of cathode and even anode materials for rechargeable batteries. Detailed knowledge of the oxidation states of the transition metals in PBAs is required to improve efficiency and durability of such devices. Furthermore, a link between the thermal expansion observed in these materials and the oxidation state of the transition metal is of interest to synthesize materials with a desired thermal expansion behavior, Here we demonstrate the use of Synchrotron based X-ray absorption near-edge structure (XANES) spectra to identify transition metal oxidation states. Our analysis reveals the presence of divalent, trivalent and/or mixed valence transition metals in the materials as well as high-spin and low-spin complexes. (C) 2016 Elsevier B.V. All rights reserved. C1 [Adak, S.; Fohtung, E.; Nakotte, H.] New Mexico State Univ, Dept Phys, Las Cruces, NM 88003 USA. [Hartl, M.] European Spallat Source ESS AB, S-22100 Lund, Sweden. [Daemen, L.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37830 USA. [Hartl, M.; Daemen, L.] Los Alamos Natl Lab, Manuel Lujan Jr Neutron Scattering Ctr LANSCE LC, Los Alamos, NM 87545 USA. RP Hartl, M (reprint author), European Spallat Source ESS ERIC, S-22100 Lund, Sweden. EM monika.hartl@esss.se OI Fohtung, Edwin/0000-0001-5598-0446 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Department of Energy's (DOE) Office of Basic Energy Sciences; DOE Office of Basic Energy Sciences; Los Alamos National Security, LLC, under DOE Contract [DE-AC52-06NA2539] FX This work has benefitted from the use of Advanced Photon Source at Argonne National Laboratory which is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. We would like to thank Dr. Trudy Bolin for her help with experiments at the 9-BM-B beamline at Advanced Photon Source. This research work has been supported by Department of Energy's (DOE) Office of Basic Energy Sciences and has made use of Manuel Lujan, Jr. Neutron Scattering Center at Los Alamos National Laboratory which is funded by DOE Office of Basic Energy Sciences. Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, under DOE Contract DE-AC52-06NA2539. NR 40 TC 0 Z9 0 U1 19 U2 19 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0368-2048 EI 1873-2526 J9 J ELECTRON SPECTROSC JI J. Electron Spectrosc. Relat. Phenom. PD JAN PY 2017 VL 214 BP 8 EP 19 DI 10.1016/j.elspec.2016.11.011 PG 12 WC Spectroscopy SC Spectroscopy GA EH8QP UT WOS:000392037700002 ER PT J AU Moser, S AF Moser, Simon TI An experimentalist's guide to the matrix element in angle resolved photoemission SO JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA LA English DT Review DE ARPES; Intensity distribution; Matrix elements; Dichroism; Fourier transform; Tight binding ID X-RAY PHOTOEMISSION; LOCALIZED WANNIER FUNCTIONS; BULK ELECTRONIC-STRUCTURE; TIGHT-BINDING MODEL; SINGLE DIRAC CONE; MEAN FREE PATHS; PHOTOELECTRON-SPECTROSCOPY; TOPOLOGICAL-INSULATOR; CIRCULAR-DICHROISM; SYNCHROTRON-RADIATION AB Angle resolved photoemission spectroscopy (ARPES) is commonly known as a powerful probe of the one-electron removal spectral function in ordered solid state. With increasing efficiency of light sources and spectrometers, experiments over a wide range of emission angles become more and more common. Consequently, the angular variation of ARPES spectral weight - often times termed "matrix element effect"- enters as an additional source of information. In this tutorial, we develop a simple but instructive free electron final state approach based on the three-step model to describe the intensity distribution in ARPES. We find a compact expression showing that the ARPES spectral weight of a given Bloch band is essentially determined by the momentum distribution (the Fourier transform) of its associated Wannier orbital - times a polarization dependent pre-factor. While the former is giving direct information on the symmetry and shape of the electronic wave function, the latter can give rise to surprising geometric effects. We discuss a variety of modern and instructive experimental showcases for which this simplistic formalism works astonishingly well and discuss the limits of this approach. (C) 2016 Elsevier B.V. All rights reserved. C1 [Moser, Simon] Adv Light Source, Berkeley, CA 94720 USA. [Moser, Simon] Ecole Polytech Fed Lausanne, Inst Phys IPHYS, CH-1015 Lausanne, Switzerland. RP Moser, S (reprint author), Adv Light Source, Berkeley, CA 94720 USA. EM skmoser@lbl.gov FU Swiss National Science Foundation [P2ELP2-155357]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX I would like to thank Hendrik Bentmann, Mona Berciu, Silke Biermann, Aaron Bostwick, Ashish Chainani, Young Jun Chang, Federico Cilento, Ralph Claessen, Alberto Crepaldi, Chuck Fadley, Sara Fatale, Emmanouil Frantzeskakis, Martin Graus, Michael Greif, Marco Grioni, Yoshihisa Harada, Karsten Horn, Jens Johannsen, Beomyoung Kim, Roland Koch, Peter Kruger, Mathieu Leclerc, Jose Lorenzana, Chris Jozwiak, Peter Lutz, Henriette Maass, Daniel Malterre, Giulia Manzoni, Andrea Marini, Luca Moreschini, Ngoc Linh Nguyen, Yusuke Nomura, Luca Perfetti, Fulvio Parmigiani, Friedel Reinert, Tobias Rodel, Victor Rogalev, Eli Rotenberg, Andres Santander-Syro, Achim Scholl, Daniel Schwarz, Denys Sutter, Cedric Tournier-Colletta, Soren Ulstrup, Guillaume Vasseur and HyangKeun Yoo for many helpful discussions and lots of constructive feedback on this topic. This research was supported by the Swiss National Science Foundation, in particular through Grant No. P2ELP2-155357. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 227 TC 0 Z9 0 U1 13 U2 13 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0368-2048 EI 1873-2526 J9 J ELECTRON SPECTROSC JI J. Electron Spectrosc. Relat. Phenom. PD JAN PY 2017 VL 214 BP 29 EP 52 DI 10.1016/j.elspec.2016.11.007 PG 24 WC Spectroscopy SC Spectroscopy GA EH8QP UT WOS:000392037700004 ER PT J AU Chumbley, S Zhang, S Morris, M Spotts, R Macziewski, C AF Chumbley, Scott Zhang, Song Morris, Max Spotts, Ryan Macziewski, Chad TI Development of a Mobile Toolmark Characterization/Comparison System SO JOURNAL OF FORENSIC SCIENCES LA English DT Article DE forensic science; toolmarks; portable prototype; quantitative measurements; statistical comparisons; optical profilometer ID VIRTUAL TOOL AB Since the development of the striagraph, various attempts have been made to enhance forensic investigation through the use of measuring and imaging equipment. This study describes the development of a prototype system employing an easy-to-use software interface designed to provide forensic examiners with the ability to measure topography of a toolmarked surface and then conduct various comparisons using a statistical algorithm. Acquisition of the data is carried out using a portable 3D optical profilometer, and comparison of the resulting data files is made using software named "MANTIS" (Mark and Tool Inspection Suite). The system has been tested on laboratory-produced markings that include fully striated marks (e.g., screwdriver markings), quasistriated markings produced by shear-cut pliers, impression marks left by chisels, rifling marks on bullets, and cut marks produced by knives. Using the system, an examiner has the potential to (i) visually compare two toolmarked surfaces in a manner similar to a comparison microscope and (ii) use the quantitative information embedded within the acquired data to obtain an objective statistical comparison of the data files. This study shows that, based on the results from laboratory samples, the system has great potential for aiding examiners in conducting comparisons of toolmarks. C1 [Chumbley, Scott; Zhang, Song; Morris, Max; Spotts, Ryan; Macziewski, Chad] Iowa State Univ, Ames Lab, 2220 Hoover, Ames, IA 50011 USA. [Zhang, Song] Purdue Univ, 585 Purdue Mall, W Lafayette, IN 47907 USA. [Spotts, Ryan] 1110 E Lincolnway, La Porte, IN 46350 USA. RP Chumbley, S (reprint author), Iowa State Univ, Mat Sci & Engn, 214 Wilhelm, Ames, IA 50011 USA. EM chumbley@iastate.edu FU U.S. Department of Energy [DE-AC02-07CH11358] FX The authors are grateful to Mr. James Kreiser who provided many of the samples examined during the development of the prototype as well as technical advice. The authors are also grateful to Mr. Aaron Brudenell for testing the system on bullet and samples and knife cuts. The research was performed at the Ames Laboratory. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. NR 18 TC 0 Z9 0 U1 1 U2 1 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0022-1198 EI 1556-4029 J9 J FORENSIC SCI JI J. Forensic Sci. PD JAN PY 2017 VL 62 IS 1 BP 83 EP 91 DI 10.1111/1556-4029.13233 PG 9 WC Medicine, Legal SC Legal Medicine GA EH7KU UT WOS:000391952600010 PM 27864946 ER PT J AU Berman, GP Nesterov, AI Gurvitz, S Sayre, RT AF Berman, Gennady P. Nesterov, Alexander I. Gurvitz, Shmuel Sayre, Richard T. TI Possible role of interference, protein noise, and sink effects in nonphotochemical quenching in photosynthetic complexes SO JOURNAL OF MATHEMATICAL BIOLOGY LA English DT Article DE Non-Hermitian Hamiltonian; Photosynthetic complexes; Electron transfer; Noise; Sink ID LIGHT-HARVESTING COMPLEX; CHARGE-TRANSFER STATE; PHOTOSYSTEM-II; ENERGY-TRANSFER; CHLOROPHYLL FLUORESCENCE; QUANTUM COHERENCE; ELECTRON-TRANSFER; GREEN PLANTS; KINETIC-MODEL; PHYSIOLOGICAL TEMPERATURE AB We analyze theoretically a simple and consistent quantum mechanical model that reveals the possible role of quantum interference, protein noise, and sink effects in the nonphotochemical quenching (NPQ) in light-harvesting complexes (LHCs). The model consists of a network of five interconnected sites (excitonic states of light-sensitive molecules) responsible for the NPQ mechanism. The model also includes the "damaging" and the dissipative channels. The damaging channel is responsible for production of singlet oxygen and other destructive outcomes. In our model, both damaging and "dissipative" charge transfer channels are described by discrete electron energy levels attached to their sinks, that mimic the continuum part of electron energy spectrum. All five excitonic sites interact with the protein environment that is modeled using a stochastic process. Our approach allowed us to derive the exact and closed system of linear ordinary differential equations for the reduced density matrix and its first momentums. These equations are solved numerically including for strong interactions between the light-sensitive molecules and protein environment. As an example, we apply our model to demonstrate possible contributions of quantum interference, protein noise, and sink effects in the NPQ mechanism in the CP29 minor LHC. The numerical simulations show that using proper combination of quantum interference effects, properties of noise, and sinks, one can significantly suppress the damaging channel. Our findings demonstrate the possible role of interference, protein noise, and sink effects for modeling, engineering, and optimizing the performance of the NPQ processes in both natural and artificial light-harvesting complexes. C1 [Berman, Gennady P.; Sayre, Richard T.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. [Berman, Gennady P.; Sayre, Richard T.] New Mexican Consortium, Los Alamos, NM 87544 USA. [Nesterov, Alexander I.] Univ Guadalajara, CUCEI, Dept Fis, Av Revoluc 1500, Guadalajara 44420, Jalisco, Mexico. [Gurvitz, Shmuel] Weizmann Inst Sci, Dept Particle Phys & Astrophys, IL-76100 Rehovot, Israel. RP Nesterov, AI (reprint author), Univ Guadalajara, CUCEI, Dept Fis, Av Revoluc 1500, Guadalajara 44420, Jalisco, Mexico. EM nesterov@cencar.udg.mx OI Sayre, Richard/0000-0002-3153-7084 FU National Nuclear Security Administration of the US Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396]; CONACyT [15349]; Israel Science Foundation [711091]; LDRD program at LANL FX This work was carried out under the auspices of the National Nuclear Security Administration of the US Department of Energy at Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396. We thank Gary Doolen for useful remarks. AIN acknowledges the support from the CONACyT, Grant No. 15349, and a partial support during his visit to the CNLS and the Biology Division, B-11, at LANL. SG acknowledges the support from the Israel Science Foundation under Grant No. 711091. GPB and RTS acknowledge support from the LDRD program at LANL. NR 108 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 0303-6812 EI 1432-1416 J9 J MATH BIOL JI J. Math. Biol. PD JAN PY 2017 VL 74 IS 1-2 BP 43 EP 76 DI 10.1007/s00285-016-1016-2 PG 34 WC Biology; Mathematical & Computational Biology SC Life Sciences & Biomedicine - Other Topics; Mathematical & Computational Biology GA EG9NH UT WOS:000391385200003 PM 27139803 ER PT J AU Barnard, E Li, HY AF Barnard, Emma Li, Huiying TI Shaping of cutaneous function by encounters with commensals SO JOURNAL OF PHYSIOLOGY-LONDON LA English DT Review ID HUMAN SKIN MICROBIOME; PROPIONIBACTERIUM-ACNES BIOFILMS; STAPHYLOCOCCUS-EPIDERMIDIS; ATOPIC-DERMATITIS; BACTERIAL COMMUNITIES; PSORIATIC LESIONS; PSEUDOMONAS-AERUGINOSA; BACTERIOPHAGE THERAPY; MOLECULAR ANALYSIS; FUNGAL MICROBIOTA AB The skin is the largest organ in the human body and provides the first line of defence against environmental attack and pathogen invasion. It harbor multiple commensal microbial communities at different body sites, which play important roles in sensing the environment, protecting against colonization and infection of pathogens, and guiding the host immune system in response to foreign invasions. The skinmicrobiome is largely variable between individuals and body sites, with several core commensal members commonly shared among individuals at the healthy state. These microbial commensals are essential to skin health and can potentially lead to disease when their abundances and activities change due to alterations in the environment or in the host. While recent advances in sequencing technologies have enabled a large number of studies to characterize the taxonomic composition of the skin microbiome at various body sites and under different physiological conditions, we have limited understanding of themicrobiome composition and dynamics at the strain level, which is highly important to many microbe-related diseases. Functional studies of the skin microbial communities and the interactions among community members and with the host are currently scant, warranting future investigations. In this review, we summarize the recent findings on the skin microbiome, highlighting the roles of the major commensals, including bacteria, fungi and bacteriophages, inmodulating skin functions in health and disease. Functional studies of the skin microbiota at the metatranscriptomic and proteomic levels are also included to illustrate the interactions between the microbiota and the host skin. C1 [Barnard, Emma; Li, Huiying] Univ Calif Los Angeles, David Geffen Sch Med, Crump Inst Mol Imaging, Dept Mol & Med Pharmacol, Los Angeles, CA 90095 USA. [Li, Huiying] Univ Calif Los Angeles, DOE Inst Genom & Prote, Los Angeles, CA USA. RP Li, HY (reprint author), Univ Calif Los Angeles, David Geffen Sch Med, Dept Mol & Med Pharmacol, Crump Inst Mol Imaging,DOE Inst Genom & Prote, Los Angeles, CA 90095 USA. EM huiying@mednet.ucla.edu FU NIH from the National Institute of General Medical Sciences (NIGMS) [R01GM099530] FX This work is funded by NIH grant R01GM099530 from the National Institute of General Medical Sciences (NIGMS). NR 125 TC 3 Z9 3 U1 7 U2 7 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0022-3751 EI 1469-7793 J9 J PHYSIOL-LONDON JI J. Physiol.-London PD JAN PY 2017 VL 595 IS 2 BP 437 EP 450 DI 10.1113/JP271638 PG 14 WC Neurosciences; Physiology SC Neurosciences & Neurology; Physiology GA EH8LS UT WOS:000392024100006 PM 26988937 ER PT J AU Fu, R Wang, CJ Munoz, O Videen, G Santarpia, JL Pan, YL AF Fu, Richard Wang, Chuji Munoz, Olga Videen, Gorden Santarpia, Joshua L. Pan, Yong-Le TI Elastic back-scattering patterns via particle surface roughness and orientation from single trapped airborne aerosol particles SO JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER LA English DT Article DE Elastic backscattering pattern; Laser trapping; Single airborne particle; Surface roughness; Image monitoring ID ANGULAR OPTICAL-SCATTERING; LIGHT-SCATTERING; DEFORMED DROPLETS; SIZE; POLARIZATION; INCLUSIONS; CELLS AB We demonstrate a method for simultaneously measuring the back-scattering patterns and images of single laser-trapped airborne aerosol particles. This arrangement allows us to observe how the back-scattering patterns change with particle size, shape, surface roughness, orientation, etc. The recoded scattering patterns cover the angular ranges of theta=167.7-180 degrees (including at 180 exactly) and phi=0-360 degrees in spherical coordinates. The patterns show that the width of the average speckle intensity islands or rings is inversely proportional to particle size and how the shape of these intensity rings or islands also depends on the surface roughness. For an irregularly shaped particle with substantial roughness, the back-scattering patterns are formed with speckle intensity islands, the size and orientations of these islands depend more on the overall particle size and orientation, but have less relevance to the fine alteration of the surface structure and shapes. The back scattering intensity at 180 is very sensitive to the particle parameters. It can change from a maximum to a minimum with a change of 0.1% in particle size or refractive index. The method has potential use in characterizing airborne aerosol particles, and may be used to provide back-scattering information for LIDAR applications. Published by Elsevier Ltd. C1 [Fu, Richard; Videen, Gorden; Pan, Yong-Le] Army Res Lab, 2800 Powder Mill Rd, Adelphi, MD 20783 USA. [Wang, Chuji] Mississippi State Univ, Dept Phys & Astron, Starkville, MS 39759 USA. [Munoz, Olga] CSIC, Inst Astrofis Andalucia, Glorieta Astron S-N, Granada 18008, Spain. [Santarpia, Joshua L.] Sandia Natl Labs, Albuquerque, NM 87123 USA. RP Pan, YL (reprint author), Army Res Lab, 2800 Powder Mill Rd, Adelphi, MD 20783 USA. EM yongle.pan.civ@mail.mil FU Defense Threat Reduction Agency [HDTRS1518237, HDTRA1619734]; US Army Research Laboratory mission funds FX Defense Threat Reduction Agency (HDTRS1518237, HDTRA1619734); US Army Research Laboratory mission funds. NR 36 TC 0 Z9 0 U1 1 U2 1 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0022-4073 EI 1879-1352 J9 J QUANT SPECTROSC RA JI J. Quant. Spectrosc. Radiat. Transf. PD JAN PY 2017 VL 187 BP 224 EP 231 DI 10.1016/j.jqsrt.2016.09.018 PG 8 WC Optics; Spectroscopy SC Optics; Spectroscopy GA EH6QP UT WOS:000391899300022 ER PT J AU Lu, J Hill, KW Bitter, M Pablant, NA Delgado-Aparicio, LF Efthimion, PC Lee, HJ Zastrau, U AF Lu, J. Hill, K. W. Bitter, M. Pablant, N. A. Delgado-Aparicio, L. F. Efthimion, P. C. Lee, H. J. Zastrau, U. TI Characterization of x-ray imaging crystal spectrometer for high-resolution spatially-resolved x-ray Thomson scattering measurements in shock-compressed experiments SO JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER LA English DT Article DE X-ray spectrometer; X-ray Thomson scattering; Warm dense matter; High resolving power ID DENSE MATTER; SPECTRAL-RESOLUTION; PYROLYTIC-GRAPHITE; PLASMAS AB We have proposed, designed and built a dual-channel x-ray imaging crystal spectrometer (XICS) for spectrally- and spatially-resolved x-ray Thomson scattering (XRTS) measurements in the Matter in Extreme Conditions (MEC) end station at the Linac Coherent Light Source (LCLS). This spectrometer employs two spherically-bent germanium (Ge) 220 crystals, which are combined to form a large aperture dispersive element with a spectral bandwidth of similar to 300 eV that enables both the elastic and inelastic x-ray scattering peaks to be simultaneously measured. The apparatus and its characterization are described. A resolving power of similar to 1900 was demonstrated and a spatial resolution of 12 mu m was achieved in calibration tests. For XRTS measurements, a narrow-bandwidth (Delta E/E < 0.003) LCLS x-ray free electron laser (XFEL) beam at 5.07 keV was used to probe a dense carbon plasma produced in shock-compressed samples of different forms of carbon. Preliminary results of the scattering experiments from Pyrolytic Graphite samples that illustrate the utility of the instrument are presented. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Lu, J.] Inst Nucl Phys & Chem, Mianyang 621999, Sichuan, Peoples R China. [Lu, J.] Chongqing Univ, Key Lab Optoelect Technol & Syst, Minist Educ, Chongqing 400030, Peoples R China. [Hill, K. W.; Bitter, M.; Pablant, N. A.; Delgado-Aparicio, L. F.; Efthimion, P. C.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Lee, H. J.; Zastrau, U.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Zastrau, U.] Friedrich Schiller Univ Jena, IOQ, Max Wien Pl 1, D-07743 Jena, Germany. RP Lu, J (reprint author), Inst Nucl Phys & Chem, Mianyang 621999, Sichuan, Peoples R China. EM jianlu1003@Gmail.com FU (U.S.) Department of Energy (DOE) by Princeton Plasma Physics Laboratory (PPPL) [DE-AC02-09CH-11466] FX This work was performed under the auspices of the (U.S.) Department of Energy (DOE) by Princeton Plasma Physics Laboratory (PPPL) under Contract no. DE-AC02-09CH-11466. Ulf Zastrau in SLAC is a Peter-Paul-Ewald-Fellow of the Vokswagen Foundation. NR 39 TC 0 Z9 0 U1 4 U2 4 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0022-4073 EI 1879-1352 J9 J QUANT SPECTROSC RA JI J. Quant. Spectrosc. Radiat. Transf. PD JAN PY 2017 VL 187 BP 247 EP 254 DI 10.1016/j.jqsrt.2016.10.001 PG 8 WC Optics; Spectroscopy SC Optics; Spectroscopy GA EH6QP UT WOS:000391899300024 ER PT J AU Haut, TS Ahrens, C Jonko, A Lowrie, R Till, A AF Haut, T. S. Ahrens, C. Jonko, A. Lowrie, R. Till, A. TI A new multigroup method for cross-sections that vary rapidly in energy SO JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER LA English DT Article ID RADIATIVE-TRANSFER; HOMOGENIZATION; ATMOSPHERES AB We present a numerical method for solving the time-independent thermal radiative transfer (TRT) equation or the neutron transport (NT) equation when the opacity (cross-section) varies rapidly in frequency (energy) on the microscale epsilon; epsilon corresponds to the characteristic spacing between absorption lines or resonances, and is much smaller than the macroscopic frequency (energy) variation of interest. The approach is based on a rigorous homogenization of the TRT/NT equation in the frequency (energy) variable. Discretization of the homogenized TRT/NT equation results in a multigroup-type system, and can therefore be solved by standard methods. We demonstrate the accuracy and efficiency of the approach on three model problems. First we consider the Elsasser band model with constant temperature and a line spacing e = 10(-4). Second, we consider a neutron transport application for fast neutrons incident on iron, where the characteristic resonance spacing epsilon necessitates approximate to 16, 000 energy discretization parameters if Planck-weighted cross sections are used. Third, we consider an atmospheric TRT problem for an opacity corresponding to water vapor over a frequency range 1000-2000 cm(-1), where we take 12 homogeneous layers between 115 km, and temperature/pressure values in each layer from the standard US atmosphere. For all three problems, we demonstrate that we can achieve between 0.1 and 1 percent relative error in the solution, and with several orders of magnitude fewer parameters than a standard multigroup formulation using Planck-weighted (source-weighted) opacities for a comparable accuracy. Published by Elsevier Ltd. C1 [Haut, T. S.; Ahrens, C.; Jonko, A.; Lowrie, R.; Till, A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Haut, TS (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM terryhaut@gmail.com OI Jonko, Alexandra/0000-0001-6026-5527 NR 18 TC 0 Z9 0 U1 1 U2 1 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0022-4073 EI 1879-1352 J9 J QUANT SPECTROSC RA JI J. Quant. Spectrosc. Radiat. Transf. PD JAN PY 2017 VL 187 BP 461 EP 471 DI 10.1016/j.jqsrt.2016.10.019 PG 11 WC Optics; Spectroscopy SC Optics; Spectroscopy GA EH6QP UT WOS:000391899300043 ER PT J AU Tamasi, AL Cash, LJ Mullen, WT Pugmire, AL Ross, AR Ruggiero, CE Scott, BL Wagner, GL Walensky, JR Wilkerson, MP AF Tamasi, Alison L. Cash, Leigh J. Mullen, William Tyler Pugmire, Alison L. Ross, Amy R. Ruggiero, Christy E. Scott, Brian L. Wagner, Gregory L. Walensky, Justin R. Wilkerson, Marianne P. TI Morphology of U3O8 materials following storage under controlled conditions of temperature and relative humidity SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Chemical speciation; Morphology; Nuclear forensics; Scanning electron microscopy; U3O8; Uranium oxide ID URANIUM-DIOXIDE; AMMONIUM DIURANATE; NUCLEAR FORENSICS; POWDER; PRECIPITATION; GROWTH; UO2; PARAMETERS; PARTICLES; HYDRATION AB Changes in the visual characteristics of uranium oxide surfaces and morphology following storage under different conditions of temperature and relative humidity may provide insight into the history of an unknown sample. Sub-samples of three alpha-U3O8 materials-one that was phase-pure and two that were phase-impure-were stored under controlled conditions for two years. Scanning electron microscopy was used to image the oxides before and after storage, and a morphology lexicon was used to characterize the images. Temporal changes in morphology were observed in some sub-samples, and changes were greatest following exposure to high relative humidity. C1 [Tamasi, Alison L.; Cash, Leigh J.; Mullen, William Tyler; Pugmire, Alison L.; Ross, Amy R.; Ruggiero, Christy E.; Scott, Brian L.; Wagner, Gregory L.; Wilkerson, Marianne P.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Tamasi, Alison L.; Walensky, Justin R.] Univ Missouri, Dept Chem, Columbia, MO 65211 USA. RP Wilkerson, MP (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM mpw@lanl.gov RI Scott, Brian/D-8995-2017; OI Scott, Brian/0000-0003-0468-5396; Wilkerson, Marianne/0000-0001-8540-0465 FU U.S. Department of Homeland Security, Domestic Nuclear Detection Office, Transformational and Applied Research Directorate and National Technical Nuclear Forensics Center [IAA HSHQDC-13-X-00269, HDHQDC-08-X-00805]; U.S. Department of Homeland Security [2012-DN-130-NF001-02]; Seaborg Institute; University of Missouri U.S. Department of Homeland Security [2012-DN-130-NF001-02]; National Nuclear Security Administration of U.S. Department of Energy [DE-AC52-06NA25396] FX This work has been supported by the U.S. Department of Homeland Security, Domestic Nuclear Detection Office, Transformational and Applied Research Directorate and National Technical Nuclear Forensics Center, under competitively awarded contracts IAA HSHQDC-13-X-00269 and under HDHQDC-08-X-00805. ALT gratefully acknowledges the U.S. Department of Homeland Security under Grant Award Number, 2012-DN-130-NF001-02, the Seaborg Institute, and the University of Missouri for providing funding to perform this work. J.R.W.'s contribution to this material is based upon work supported by the U.S. Department of Homeland Security under Grant Award Number, 2012-DN-130-NF001-02. The views and conclusions contained in this document are those of the authors and should not be interpreted as necessarily representing the official policies, either expressed or implied, of the U.S. Department of Homeland Security or the Government. Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of U.S. Department of Energy (contract DE-AC52-06NA25396). The authors declare no competing financial interests. LA-UR-16-21674. NR 26 TC 0 Z9 0 U1 4 U2 4 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD JAN PY 2017 VL 311 IS 1 BP 35 EP 42 DI 10.1007/s10967-016-4923-1 PG 8 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA EH9ET UT WOS:000392075200005 ER PT J AU Bene, BJ Taylor, WA Birnbaum, ER Sudowe, R AF Bene, Balazs J. Taylor, Wayne A. Birnbaum, Eva R. Sudowe, Ralf TI Chromatographic separation of thulium from erbium for neutron capture cross section measurements-Part II: Preparative scale separation SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Tm-171; Lanthanide separation; Thulium; Erbium; Preparative HPLC; Cation exchange chromatography ID LANTHANIDES; TARGET; HPLC AB This paper discusses the development of a separation method for isolation of Tm-171 from a half-gram irradiated erbium target in support of stockpile stewardship and astrophysics research. The developed procedure is based on cation exchange separation using alpha-hydroxyisobutyric acid (alpha-HIBA) as chelating agent. It is able to achieve either a decontamination factor of 1.4(4) x 10(5) with 68.9(3) % recovery or 95.4(3) % recovery with a decontamination factor of 5.82(7) x 10(3) for a mock 500-mg target containing 17.9 mg thulium in a single pass-through at room temperature. C1 [Bene, Balazs J.; Sudowe, Ralf] Univ Nevada, Radiochem Program, 4505 S Maryland Pkwy,Box 454009, Las Vegas, NV 89154 USA. [Bene, Balazs J.; Taylor, Wayne A.; Birnbaum, Eva R.] Los Alamos Natl Lab, MS J975,POB 1663, Los Alamos, NM 87545 USA. RP Bene, BJ (reprint author), Univ Nevada, Radiochem Program, 4505 S Maryland Pkwy,Box 454009, Las Vegas, NV 89154 USA.; Bene, BJ (reprint author), Los Alamos Natl Lab, MS J975,POB 1663, Los Alamos, NM 87545 USA. EM balazs.bene@unlv.edu FU National Nuclear Security Administration Stewardship Science Academic Alliances Program [DEFG52-10NA29658]; United States Department of Energy Office of Science via the Isotope Development and Production for Research and Applications subprogram in the Office of Nuclear Physics; Seaborg Institute for Transactinium Science through the Seaborg Summer Research Fellowship [LA-UR-16-22041] FX The authors would like to thank Kenneth R. Ashley and Scott M. Bowen for their advice and sharing their extensive experience in lanthanide separations as well as David J. Vieira, Todd A. Bredeweg, Kevin D. John and Mary Turner for their support. This work was funded by the National Nuclear Security Administration Stewardship Science Academic Alliances Program under grant DEFG52-10NA29658, the United States Department of Energy Office of Science via the Isotope Development and Production for Research and Applications subprogram in the Office of Nuclear Physics and by the Seaborg Institute for Transactinium Science through the Seaborg Summer Research Fellowship. LA-UR-16-22041. NR 23 TC 1 Z9 1 U1 0 U2 0 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD JAN PY 2017 VL 311 IS 1 BP 155 EP 163 DI 10.1007/s10967-016-4889-z PG 9 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA EH9ET UT WOS:000392075200016 ER PT J AU Gharibyan, N Bene, BJ Sudowe, R AF Gharibyan, N. Bene, B. J. Sudowe, R. TI Chromatographic separation of thulium from erbium for neutron capture cross section measurements-Part I: Trace scale optimization of ion chromatography method with various complexing agents SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Thulium; Erbium; Ion chromatography separation; Hydroxyisobutyric acid ID PERFORMANCE LIQUID-CHROMATOGRAPHY; RARE-EARTH-ELEMENTS; HIGH-PURITY; LANTHANIDES; EXCHANGE; ACIDS; CONSTANTS; DANCE; HPLC AB The impact of various ion chromatography parameters on the separation of trace amounts of thulium from erbium was examined to address the need for the preparation of a Tm-171 target for neutron capture cross section measurements. The following optimal operation parameters for analytical scale separations with cation exchange resin were established based on a modified separation resolution: 0.046 M alpha-HIB- as eluent with a flow rate of 1.2 mL min(-1) at 25 A degrees C. Different carboxylic acids with varying pH were also investigated, which reaffirmed the use of alpha-hydroxyisobutyrate as the most suitable complexant for the separation of these neighboring lanthanides. C1 [Gharibyan, N.; Bene, B. J.; Sudowe, R.] Univ Nevada, Radiochem Program, 4505 S Maryland Pkwy, Las Vegas, NV 89154 USA. [Gharibyan, N.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94551 USA. RP Gharibyan, N (reprint author), Univ Nevada, Radiochem Program, 4505 S Maryland Pkwy, Las Vegas, NV 89154 USA.; Gharibyan, N (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94551 USA. EM gharibyan1@llnl.gov FU National Nuclear Security Administration Stewardship Science Academic Alliances Program [DEFG52-10NA29658] FX The authors would like to thank David Vieira, Todd Bredeweg and Mary Turner for their support. This work was funded by the National Nuclear Security Administration Stewardship Science Academic Alliances Program under grant DEFG52-10NA29658. NR 35 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD JAN PY 2017 VL 311 IS 1 BP 179 EP 187 DI 10.1007/s10967-016-4926-y PG 9 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA EH9ET UT WOS:000392075200018 ER PT J AU Savina, JA Steeb, JL Savina, MR Mertz, CJ Fortner, JA Sullivan, VS Bennett, ME Chamberlain, DB AF Savina, Joseph A. Steeb, Jennifer L. Savina, Michael R. Mertz, Carol J. Fortner, Jeffrey A. Sullivan, Vivian S. Bennett, Megan E. Chamberlain, David B. TI A non-destructive internal nuclear forensic investigation at Argonne: discovery of a Pu planchet from 1948 SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Nuclear forensics; Nuclear archeology; Electrodeposition; Pu-239; Non-destructive analysis ID ELECTRODEPOSITION; URANIUM AB A plutonium alpha standard dating from 1948 was discovered at Argonne National Laboratory and characterized using a number of non-destructive analytical techniques. The principle radioactive isotope was found to be Pu-239 and unique ring structures were found across the surface of the deposition area. Due to chronological constraints on possible sources and its high isotopic purity, the plutonium in the sample was likely produced by the Oak Ridge National Lab X-10 Reactor. It is proposed that the rings are resultant through a combination of polishing and electrodeposition, though the hypothesis fails to address a few key features of the ring structures. C1 [Savina, Joseph A.; Steeb, Jennifer L.; Mertz, Carol J.; Fortner, Jeffrey A.; Sullivan, Vivian S.; Bennett, Megan E.; Chamberlain, David B.] Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. [Savina, Michael R.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Lemont, IL 60439 USA. [Savina, Michael R.] Lawrence Livermore Natl Lab, Livermore, CA USA. RP Steeb, JL (reprint author), Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. EM steeb@anl.gov FU U.S. Department of Homeland Security; Argonne, a US Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX Argonne National Laboratory's work was funded by the U.S. Department of Homeland Security through interagency agreement. The submitted manuscript includes information created by UChicago Argonne, LLC, operator of Argonne National Laboratory ("Argonne"). Argonne, a US Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. The US Government retains for itself, and others acting on its behalf, a paid-up nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and display publicly, by or on behalf of the Government. Additionally, the authors would like to thank Stephen Lamont for the invaluable conversation on potential electrodeposition effects. NR 18 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD JAN PY 2017 VL 311 IS 1 BP 243 EP 252 DI 10.1007/s10967-016-4893-3 PG 10 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA EH9ET UT WOS:000392075200025 ER PT J AU Doyle, JL Schumacher, PD Schenk, JO Clark, SB AF Doyle, Jamie L. Schumacher, Paul D. Schenk, James O. Clark, Sue B. TI Characterization of the behavior and mechanism of electrochemical pre-concentration of plutonium from aqueous solution SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Plutonium; Electrochemistry; Mercury film electrode; Electrochemical pre-concentration; Amalgamation; Mercury dependent mechanisms ID NUCLEAR FORENSICS; MERCURY FILM; IN-SITU; CHRONOCOULOMETRY; SPECTROMETRY; LANTHANIDES; VOLTAMMETRY; ELECTRODES; ADSORPTION; ACTINIDES AB Radiochemical analyses usually require sample preparation typically including a pre-concentration step. Previous work was completed showing the success of electrochemical pre-concentration, as applied to 4f-elements, in reducing the time necessary to pre-concentrate a sample. However, these studies did not include the more electrochemically diverse 5f-elements. The objective of this work was to investigate the ability of a multivalent actinide, plutonium (Pu), to be electrochemically pre-concentrated while maximizing the efficiency of the method and proposing a mechanism of pre-concentration. In an aqueous solution with a mercury film electrode, Pu can successfully pre-concentrate and was proposed to do so via amalgamation. C1 [Doyle, Jamie L.; Schenk, James O.; Clark, Sue B.] Washington State Univ, Dept Chem, Pullman, WA 99164 USA. [Schumacher, Paul D.] US Dept Def, Off Secretary Def Policy, Washington, DC 20301 USA. [Doyle, Jamie L.] Los Alamos Natl Lab, MS E554,POB 1663, Los Alamos, NM 87545 USA. [Clark, Sue B.] Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA. RP Doyle, JL (reprint author), Washington State Univ, Dept Chem, Pullman, WA 99164 USA.; Doyle, JL (reprint author), Los Alamos Natl Lab, MS E554,POB 1663, Los Alamos, NM 87545 USA. EM doyle@lanl.gov FU Academic Research Initiative of the Joint Domestic Nuclear Detection Office, Department of Homeland Security; National Science Foundation [ECCS-0833548, DN-077-ARI-03302]; US Army; DHS; Defense Threat Reduction Agency [HDTRA-1-14-10069] FX This work is dedicated in loving memory of James O. Schenk. JLD would like to thank Dr. Francis Cheng of the University of Idaho and Dr. Mark Engelmann of Pacific Northwest National Laboratory for their advice and suggestions on the electrochemistry. The authors would like to thank Charles Knaack and Scott Boroughs at the Washington State University GeoAnalytical Laboratory for their assistance in the ICP-MS measurements. JLD would also like to thank Academic Research Initiative of the Joint Domestic Nuclear Detection Office, Department of Homeland Security, and the National Science Foundation, for funding under Grant Numbers ECCS-0833548 and DN-077-ARI-03302. PDA acknowledges support from the US Army, SBC acknowledges support from DHS and NSF as described above, and the Defense Threat Reduction Agency, grant number HDTRA-1-14-10069. NR 31 TC 0 Z9 0 U1 3 U2 3 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD JAN PY 2017 VL 311 IS 1 BP 279 EP 287 DI 10.1007/s10967-016-4976-1 PG 9 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA EH9ET UT WOS:000392075200029 ER PT J AU Kurosaki, H Mueller, RJ Lambert, SB Rao, GR AF Kurosaki, Hiromu Mueller, Rebecca J. Lambert, Susan B. Rao, Govind R. TI Alternate method of source preparation for alpha spectrometry: no electrodeposition, no hydrofluoric acid SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Actinide source preparation; Alpha spectrometry; Micro-precipitation; Lanthanide hydroxide; Electrodeposition; Rapid procedure; Radiological incident ID NEODYMIUM FLUORIDE COPRECIPITATION; OPTIMIZATION AB An alternate method of preparing actinide alpha counting sources was developed in place of electrodeposition or lanthanide fluoride micro-precipitation. The method uses lanthanide hydroxide micro-precipitation to avoid the use of hazardous hydrofluoric acid. It provides a quicker, simpler, and safer way of preparing actinide alpha counting sources in routine, production-type laboratories that process many samples daily. C1 [Kurosaki, Hiromu; Lambert, Susan B.; Rao, Govind R.] Oak Ridge Natl Lab, Nucl & Radiol Protect Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. [Mueller, Rebecca J.] Univ Kentucky, Dept Chem, Lexington, KY 40506 USA. RP Kurosaki, H (reprint author), Oak Ridge Natl Lab, Nucl & Radiol Protect Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM hzk@ornl.gov FU U.S. Department of Energy, Office of Science; Department of Energy [DE-AC05-00OR22725]; U.S. Department of Energy [DE-AC05-00OR22725] FX This material is based upon work supported by the U.S. Department of Energy, Office of Science. Oak Ridge National Laboratory is managed by UT-Battelle LLC for the Department of Energy under contract DE-AC05-00OR22725. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). NR 15 TC 0 Z9 0 U1 3 U2 3 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD JAN PY 2017 VL 311 IS 1 BP 323 EP 329 DI 10.1007/s10967-016-4942-y PG 7 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA EH9ET UT WOS:000392075200034 ER PT J AU Despotopulos, JD Kmak, KN Gharibyan, N Henderson, RA Moody, KJ Shaughnessy, DA Sudowe, R AF Despotopulos, John D. Kmak, Kelly N. Gharibyan, Narek Henderson, Roger A. Moody, Kenton J. Shaughnessy, Dawn A. Sudowe, Ralf TI Characterization of the homologs of flerovium with crown ether based extraction chromatography resins: studies in nitric acid SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Macrocycles; Crown ethers; Extraction chromatography; Flerovium; Homologs; Heavy element AB Eichrom's Pb resin, a crown-ether-based extraction chromatography resin, was characterized for separation of the flerovium (Fl) homologs, Pb and Sn. Batch uptake of Pb(II) and Sn(IV) radionuclides was determined from an HNO3 matrix. Pb(II) was strongly retained on the resin at all HNO3 concentrations, while Sn(IV) showed no uptake. Extraction kinetics for Pb(II) were examined and show suitable uptake on the second time scale. Separation methods for the isolation of individual homologs, Pb(II) and Sn(IV), have been established using 2 mL pre-packed vacuum flow Pb resin columns. C1 [Despotopulos, John D.; Gharibyan, Narek; Henderson, Roger A.; Moody, Kenton J.; Shaughnessy, Dawn A.] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, 7000 East Ave, Livermore, CA 94550 USA. [Despotopulos, John D.; Sudowe, Ralf] Univ Nevada, 4505 South Maryland Pkwy, Las Vegas, NV 89154 USA. [Kmak, Kelly N.] Univ Calif Berkeley, Berkeley, CA 94270 USA. RP Despotopulos, JD (reprint author), Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, 7000 East Ave, Livermore, CA 94550 USA.; Despotopulos, JD (reprint author), Univ Nevada, 4505 South Maryland Pkwy, Las Vegas, NV 89154 USA. EM despotopulos1@llnl.gov FU U.S. Department of Energy [DE-AC52-07NA27344]; Laboratory Directed Research and Development Program at LLNL [11-ERD-011]; LLNL Livermore Graduate Scholar Program FX The authors would like to thank the CAMS facility staff at LLNL, specifically Scott Tumey, Thomas Brown and Graham Bench for providing beam time and expertise to the production of radionuclides used in this study. This study was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. This work was funded by the Laboratory Directed Research and Development Program at LLNL under Project tracking code 11-ERD-011, as well as by the LLNL Livermore Graduate Scholar Program. NR 11 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD JAN PY 2017 VL 311 IS 1 BP 649 EP 653 DI 10.1007/s10967-016-5038-4 PG 5 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA EH9ET UT WOS:000392075200069 ER PT J AU Morrison, SS Beck, CL Bowen, JM Eggemeyer, TA Hines, CC Leizers, M Metz, LA Morley, SM Restis, KR Snow, MS Wall, DE Clark, SB Seiner, BN AF Morrison, Samuel S. Beck, Chelsie L. Bowen, James M. Eggemeyer, Tere A. Hines, C. Corey Leizers, Martin Metz, Lori A. Morley, Shannon M. Restis, Kaitlyn R. Snow, Mathew S. Wall, Donald E. Clark, Sue B. Seiner, Brienne N. TI Determination of tungsten in geochemical reference material basalt Columbia River 2 by radiochemical neutron activation analysis and inductively coupled plasma mass spectrometry SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE W determination; Radiochemical neutron activation analysis; Inductively coupled plasma mass spectrometry; Reference material BCR-2; Anion exchange ID NUCLEAR-DATA SHEETS; IRON AB Determination of environmental tungsten (W) is inhibited by a lack of reference materials and practical methods to remove isobaric and radiometric interferences. We present a method that evaluates the potential use of commercially available sediment, Basalt Columbia River-2 (BCR-2), as a quality control standard for W. Tungsten concentrations determined using neutron activation analysis (NAA) and mass spectrometry are in statistical agreement at the significance level alpha = 0.05 (92 +/- 4 ng g(-1) for NAA and 100 +/- 7 ng g(-1) for mass spectrometry). These results indicate that BCR-2 may be suitable as a quality control standard for future studies. C1 [Morrison, Samuel S.; Clark, Sue B.] Washington State Univ, Dept Chem, POB 644630, Pullman, WA 99164 USA. [Morrison, Samuel S.; Beck, Chelsie L.; Bowen, James M.; Eggemeyer, Tere A.; Leizers, Martin; Metz, Lori A.; Morley, Shannon M.; Clark, Sue B.; Seiner, Brienne N.] Pacific Northwest Natl Lab, POB 999,902 Battelle Blvd, Richland, WA 99352 USA. [Hines, C. Corey; Restis, Kaitlyn R.; Wall, Donald E.] Washington State Univ, Nucl Radiat Ctr, Pullman, WA 99164 USA. [Snow, Mathew S.] Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. RP Morrison, SS (reprint author), Washington State Univ, Dept Chem, POB 644630, Pullman, WA 99164 USA.; Morrison, SS (reprint author), Pacific Northwest Natl Lab, POB 999,902 Battelle Blvd, Richland, WA 99352 USA. EM samuel.morrison@pnnl.gov FU U.S. Department of Energy's National Nuclear Security Administration, Office of Defense Nuclear Nonproliferation Research and Development [DE-AC05-76RL01830] FX The authors acknowledge the U.S. Department of Energy's National Nuclear Security Administration, Office of Defense Nuclear Nonproliferation Research and Development for funding this research under contract DE-AC05-76RL01830. NR 20 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD JAN PY 2017 VL 311 IS 1 BP 749 EP 754 DI 10.1007/s10967-016-5065-1 PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA EH9ET UT WOS:000392075200080 ER PT J AU Sharp, N Ticknor, BW Bronikowski, M Nichols, T McDonough, WF Mignerey, A Beals, D AF Sharp, Nicholas Ticknor, Brian W. Bronikowski, Michael Nichols, Theodore McDonough, William F. Mignerey, Alice Beals, Donna TI Nd and Sm isotopic composition of spent nuclear fuels from three material test reactors SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Multi-collector inductively-coupled plasma mass spectrometry; Spent nuclear fuel; Chromatography; Nd and Sm isotopic ratios; Nuclear forensics ID MASS-SPECTROMETRY; ION-EXCHANGE AB Rare earth elements such as neodymium and samarium are ideal for probing the neutron environment that spent nuclear fuels are exposed to in nuclear reactors. The large number of stable isotopes can provide distinct isotopic signatures for differentiating the source material for nuclear forensic investigations. The rare-earth elements were isolated from the high activity fuel matrix via ion exchange chromatography in a shielded cell. The individual elements were then separated using cation exchange chromatography. The neodymium and samarium aliquots were analyzed via MC-ICP-MS, resulting in isotopic compositions with a precision of 0.01-0.3%. C1 [Sharp, Nicholas; McDonough, William F.; Mignerey, Alice] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA. [Ticknor, Brian W.; Bronikowski, Michael; Nichols, Theodore; Beals, Donna] Savannah River Natl Lab, Aiken, SC 29808 USA. [Ticknor, Brian W.] Oak Ridge Natl Lab, Div Chem Sci, 1 Bethel Valley Rd,MS 6415, Oak Ridge, TN 37830 USA. [McDonough, William F.] Univ Maryland, Dept Geol, College Pk, MD 20742 USA. [Beals, Donna] DM Beals LLC, 58 Cochise Court, Palm Coast, FL 32137 USA. RP Sharp, N (reprint author), Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA. EM nicholas.sharp@nist.gov FU Domestic Nuclear Detection Office (DNDO) [HSHQDC-10-X-00652] FX The authors would like to thank Jacob Venzie for his work editing and reviewing this manuscript for submission. Additional thanks to Savannah River National Laboratory and University of Maryland radiation safety departments for consultations and recommendations on radiation safety procedures required to perform this work. This work was funded through the Domestic Nuclear Detection Office (DNDO HSHQDC-10-X-00652). NR 15 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD JAN PY 2017 VL 311 IS 1 BP 801 EP 808 DI 10.1007/s10967-016-5099-4 PG 8 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA EH9ET UT WOS:000392075200086 ER PT J AU Coughlan, HD Darmanin, C Kirkwood, HJ Phillips, NW Hoxley, D Clark, JN Vine, DJ Hofmann, F Harder, RJ Maxey, E Abbey, B AF Coughlan, H. D. Darmanin, C. Kirkwood, H. J. Phillips, N. W. Hoxley, D. Clark, J. N. Vine, D. J. Hofmann, F. Harder, R. J. Maxey, E. Abbey, B. TI Bragg coherent diffraction imaging and metrics for radiation damage in protein micro-crystallography SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article; Proceedings Paper CT 9th International Workshop on X-Ray Radiation Damage to Biological Crystalline Samples CY MAR 09-11, 2016 CL Lund, SWEDEN DE radiation damage; dose; protein crystallography; micro-crystallography; Bragg coherent diffractive imaging ID X-RAY-DIFFRACTION; MACROMOLECULAR CRYSTALLOGRAPHY; SYNCHROTRON-RADIATION; ROOM-TEMPERATURE; SERIAL CRYSTALLOGRAPHY; CRYSTALS; BEAM; CRYOCRYSTALLOGRAPHY; MITIGATION; DEPENDENCE AB The proliferation of extremely intense synchrotron sources has enabled ever higher-resolution structures to be obtained using data collected from smaller and often more imperfect biological crystals (Helliwell, 1984). Synchrotron beamlines now exist that are capable of measuring data from single crystals that are just a few micrometres in size. This provides renewed motivation to study and understand the radiation damage behaviour of small protein crystals. Reciprocal-space mapping and Bragg coherent diffractive imaging experiments have been performed on cryo-cooled microcrystals of hen egg-white lysozyme as they undergo radiation damage. Several well established metrics, such as intensity-loss and lattice expansion, are applied to the diffraction data and the results are compared with several new metrics that can be extracted from the coherent imaging experiments. Individually some of these metrics are inconclusive. However, combining metrics, the results suggest that radiation damage behaviour in protein micro-crystals differs from that of larger protein crystals and may allow them to continue to diffract for longer. A possible mechanism to account for these observations is proposed. C1 [Coughlan, H. D.; Darmanin, C.; Kirkwood, H. J.; Phillips, N. W.; Hoxley, D.; Abbey, B.] La Trobe Univ, Dept Chem & Phys, La Trobe Inst Mol Sci, ARC Ctr Adv Mol Imaging, Bundoora, Vic 3086, Australia. [Coughlan, H. D.; Phillips, N. W.] CSIRO Mfg Flagship, Parkville, Vic 3052, Australia. [Clark, J. N.] SLAC Natl Accelerator Lab, Stanford PULSE Inst, Menlo Pk, CA 94025 USA. [Clark, J. N.] Deutsch Elektronensynchrotron DESY, Ctr Free Electron Laser Sci CFEL, Notkestr 85, D-22607 Hamburg, Germany. [Vine, D. J.] Adv Light Source, Berkeley Lab, Berkeley, CA 94720 USA. [Hofmann, F.] Univ Oxford, Dept Engn Sci, Oxford OX1 3PJ, England. [Harder, R. J.; Maxey, E.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. RP Darmanin, C (reprint author), La Trobe Univ, Dept Chem & Phys, La Trobe Inst Mol Sci, ARC Ctr Adv Mol Imaging, Bundoora, Vic 3086, Australia. EM c.darmanin@latrobe.edu.au; b.abbey@latrobe.edu.au FU US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; CSIRO Manufacturing Flagship; International Synchrotron Access Program (ISAP) by the Australian Synchrotron; Australian Research Council Centre of Excellence in Advanced Molecular Imaging [CE140100011]; Volkswagen Foundation; Physical Sciences Disciplinary Research Program (DRP) of La Trobe University FX Use of the Advanced Photon Source was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Part of this research was undertaken on the MX2 beamlines at the Australian Synchrotron, Victoria, Australia. This work was partly funded by the CSIRO Manufacturing Flagship and the International Synchrotron Access Program (ISAP) by the Australian Synchrotron. This work was supported by the Australian Research Council Centre of Excellence in Advanced Molecular Imaging (CE140100011) (http://www.imagingcoe.org/. JNC gratefully acknowledges financial support from the Volkswagen Foundation. DH gratefully acknowledges the Physical Sciences Disciplinary Research Program (DRP) of La Trobe University for financial support. NR 54 TC 1 Z9 1 U1 2 U2 2 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD JAN PY 2017 VL 24 BP 83 EP 94 DI 10.1107/S1600577516017525 PN 1 PG 12 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA EH4ES UT WOS:000391724900009 PM 28009549 ER PT J AU Lee, J Chun, MH Kim, GJ Shin, DC Kim, DT Shin, S AF Lee, Jaeyu Chun, M. H. Kim, G. -J. Shin, D. -C. Kim, D. -T. Shin, S. TI Bunch-by-bunch position measurement and analysis at PLS-II SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article; Proceedings Paper CT 9th International Workshop on X-Ray Radiation Damage to Biological Crystalline Samples CY MAR 09-11, 2016 CL Lund, SWEDEN DE instability; bunch by bunch; position AB A bunch-by-bunch measurement system has been developed at Pohang Light Source II. The system consists of a four-channel button pick-up, 20 GHz sampling oscilloscope and an 800 MHz low-pass digital filter. Upon measuring a bunch-by-bunch spatio-temporal beam motion matrix over many turns, singular-value decomposition analysis is used to reveal the dominant coupled-bunch modes. The system can diagnose injection oscillations due to kicker errors and the effect of resistive-wall impedance that gives rise to instability during operation. C1 [Lee, Jaeyu; Chun, M. H.; Kim, G. -J.; Shin, D. -C.; Kim, D. -T.; Shin, S.] POSTECH, Pohang Accelerator Lab, Pohang 37673, Kyungbuk, South Korea. [Shin, S.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. RP Shin, S (reprint author), POSTECH, Pohang Accelerator Lab, Pohang 37673, Kyungbuk, South Korea.; Shin, S (reprint author), Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. EM tlssh@postech.ac.kr FU Converging Research Center Program through the Ministry of Science, ICT and Future Planning, Korea [NRF-2014M3C1A8048817]; Basic Science Research Program through the National Research Foundation of Korea [NRF-2015R1D1A1A-01060049] FX We thank T. Nakamura and R. Nagaoka for useful discussions. This research was supported by the Converging Research Center Program through the Ministry of Science, ICT and Future Planning, Korea (NRF-2014M3C1A8048817), and the Basic Science Research Program through the National Research Foundation of Korea (NRF-2015R1D1A1A-01060049). NR 7 TC 0 Z9 0 U1 0 U2 0 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD JAN PY 2017 VL 24 BP 163 EP 167 DI 10.1107/S1600577516018154 PN 1 PG 5 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA EH4ES UT WOS:000391724900015 PM 28009555 ER PT J AU Scarborough, NM Godaliyadda, GMDP Ye, DH Kissick, DJ Zhang, SJ Newman, JA Sheedlo, MJ Chowdhury, AU Fischetti, RF Das, C Buzzard, GT Bouman, CA Simpson, GJ AF Scarborough, Nicole M. Godaliyadda, G. M. Dilshan P. Ye, Dong Hye Kissick, David J. Zhang, Shijie Newman, Justin A. Sheedlo, Michael J. Chowdhury, Azhad U. Fischetti, Robert F. Das, Chittaranjan Buzzard, Gregery T. Bouman, Charles A. Simpson, Garth J. TI Dynamic X-ray diffraction sampling for protein crystal positioning SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article; Proceedings Paper CT 9th International Workshop on X-Ray Radiation Damage to Biological Crystalline Samples CY MAR 09-11, 2016 CL Lund, SWEDEN DE dynamic sampling; supervised learning approach; X-ray diffraction; nonlinear optical microscopy; two-photon-excited fluorescence; second-harmonic generation ID THROUGHPUT MACROMOLECULAR CRYSTALLOGRAPHY; SERIAL FEMTOSECOND CRYSTALLOGRAPHY; RADIATION-DAMAGE; EXCITED FLUORESCENCE; BEAM; DETECTOR AB A sparse supervised learning approach for dynamic sampling (SLADS) is described for dose reduction in diffraction-based protein crystal positioning. Crystal centering is typically a prerequisite for macromolecular diffraction at synchrotron facilities, with X-ray diffraction mapping growing in popularity as a mechanism for localization. In X-ray raster scanning, diffraction is used to identify the crystal positions based on the detection of Bragg-like peaks in the scattering patterns; however, this additional X-ray exposure may result in detectable damage to the crystal prior to data collection. Dynamic sampling, in which preceding measurements inform the next most information-rich location to probe for image reconstruction, significantly reduced the X-ray dose experienced by protein crystals during positioning by diffraction raster scanning. The SLADS algorithm implemented herein is designed for single-pixel measurements and can select a new location to measure. In each step of SLADS, the algorithm selects the pixel, which, when measured, maximizes the expected reduction in distortion given previous measurements. Ground-truth diffraction data were obtained for a 5 mm-diameter beam and SLADS reconstructed the image sampling 31% of the total volume and only 9% of the interior of the crystal greatly reducing the X-ray dosage on the crystal. Using in situ two-photon-excited fluorescence microscopy measurements as a surrogate for diffraction imaging with a 1 mm-diameter beam, the SLADS algorithm enabled image reconstruction from a 7% sampling of the total volume and 12% sampling of the interior of the crystal. When implemented into the beamline at Argonne National Laboratory, without ground-truth images, an acceptable reconstruction was obtained with 3% of the image sampled and approximately 5% of the crystal. The incorporation of SLADS into X-ray diffraction acquisitions has the potential to significantly minimize the impact of X-ray exposure on the crystal by limiting the dose and area exposed for image reconstruction and crystal positioning using data collection hardware present in most macromolecular crystallography end-stations. C1 [Scarborough, Nicole M.; Zhang, Shijie; Newman, Justin A.; Sheedlo, Michael J.; Chowdhury, Azhad U.; Das, Chittaranjan; Simpson, Garth J.] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA. [Godaliyadda, G. M. Dilshan P.; Ye, Dong Hye; Bouman, Charles A.] Purdue Univ, Dept Elect & Comp Engn, W Lafayette, IN 47907 USA. [Kissick, David J.; Fischetti, Robert F.] Argonne Natl Lab, Xray Sci Div, GM CA APS, Lemont, IL 60439 USA. [Buzzard, Gregery T.] Purdue Univ, Dept Math, W Lafayette, IN 47907 USA. RP Simpson, GJ (reprint author), Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA. EM gsimpson@purdue.edu FU NIH [R01GM-103910, R01GM-103410]; AFOSR/MURI [FA9550-12-1-0458]; AFRL/RX [FA8650-10-D-5201-0038]; National Cancer Institute [ACB-12002]; National Institute of General Medical Sciences [AGM-12006]; DOE Office of Science [DE-AC02-06CH11357] FX NMS, SZ, JAN, AUC, MJS, CD and GJS gratefully acknowledge support from the NIH grant Nos. R01GM-103910 and R01GM-103410. DG, DHY and CB gratefully acknowledge support from AFOSR/MURI grant No. FA9550-12-1-0458 and AFRL/RX Contract Number FA8650-10-D-5201-0038. GM/CA@APS has been funded in whole or in part with Federal funds from the National Cancer Institute (ACB-12002) and the National Institute of General Medical Sciences (AGM-12006). This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. NR 38 TC 0 Z9 0 U1 1 U2 1 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD JAN PY 2017 VL 24 BP 188 EP 195 DI 10.1107/S160057751601612X PN 1 PG 8 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA EH4ES UT WOS:000391724900018 PM 28009558 ER PT J AU Singh, A Luening, K Brennan, S Homma, T Kubo, N Nowak, SH Pianetta, P AF Singh, Andy Luening, Katharina Brennan, Sean Homma, Takayuki Kubo, Nobuhiro Nowak, Stanislaw H. Pianetta, Piero TI Determination of copper nanoparticle size distributions with total reflection X-ray fluorescence spectroscopy SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article; Proceedings Paper CT 9th International Workshop on X-Ray Radiation Damage to Biological Crystalline Samples CY MAR 09-11, 2016 CL Lund, SWEDEN DE silicon wafer surface; total reflection X-ray fluorescence; Cu nanoparticle; grazing-incidence X-ray fluorescence ID SILICON-WAFER SURFACES; SYNCHROTRON-RADIATION; DISSOLVED-OXYGEN; GRAZING-INCIDENCE; ULTRAPURE WATER; NATIVE-OXIDE; IMPLANTS; GROWTH AB Total reflection X-ray fluorescence (TXRF) analysis is extensively used by the semiconductor industry for measuring trace metal contamination on silicon surfaces. In addition to determining the quantity of impurities on a surface, TXRF can reveal information about the vertical distribution of contaminants by measuring the fluorescence signal as a function of the angle of incidence. In this study, two samples were intentionally contaminated with copper in non-deoxygenated and deoxygenated ultrapure water (UPW) resulting in impurity profiles that were either atomically dispersed in a thin film or particle-like, respectively. The concentration profile of the samples immersed into deoxygenated UPW was calculated using a theoretical concentration profile representative of particles, yielding a mean particle height of 16.1 nm. However, the resulting theoretical profile suggested that a distribution of particle heights exists on the surface. The fit of the angular distribution data was further refined by minimizing the residual error of a least-squares fit employing a model with a Gaussian distribution of particle heights about the mean height. The presence of a height distribution was also confirmed with atomic force microscopy measurements. C1 [Singh, Andy; Luening, Katharina; Brennan, Sean; Nowak, Stanislaw H.; Pianetta, Piero] Stanford Synchrotron Radiat Lab, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. [Homma, Takayuki; Kubo, Nobuhiro] Waseda Univ, Dept Appl Chem, Shinjuku Ku, Tokyo 1698555, Japan. RP Pianetta, P (reprint author), Stanford Synchrotron Radiat Lab, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. EM pianetta@slac.stanford.edu FU Department of Energy, Office of Basic Energy Sciences; SIWEDS; Swiss National Science Foundation (SNSF) [148569] FX We would like to thank the staff at SSRL for their expert technical assistance. This work was performed at SSRL, which is supported by the Department of Energy, Office of Basic Energy Sciences. The support of SIWEDS is also acknowledged. SHN acknowledges support from the Swiss National Science Foundation (SNSF), project No. 148569. NR 21 TC 0 Z9 0 U1 2 U2 2 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD JAN PY 2017 VL 24 BP 283 EP 287 DI 10.1107/S1600577516015484 PN 1 PG 5 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA EH4ES UT WOS:000391724900028 PM 28009568 ER PT J AU West, BM Stuckelberger, M Jeffries, A Gangam, S Lai, B Stripe, B Maser, J Rose, V Vogt, S Bertoni, MI AF West, Bradley M. Stuckelberger, Michael Jeffries, April Gangam, Srikanth Lai, Barry Stripe, Benjamin Maser, Jorg Rose, Volker Vogt, Stefan Bertoni, Mariana I. TI X-ray fluorescence at nanoscale resolution for multicomponent layered structures: a solar cell case study SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article; Proceedings Paper CT 9th International Workshop on X-Ray Radiation Damage to Biological Crystalline Samples CY MAR 09-11, 2016 CL Lund, SWEDEN DE thin film characterization; X-ray fluorescence; CIGS; multilayered structure; solar cell ID METAL IMPURITIES; SILICON; YIELDS AB The study of a multilayered and multicomponent system by spatially resolved X-ray fluorescence microscopy poses unique challenges in achieving accurate quantification of elemental distributions. This is particularly true for the quantification of materials with high X-ray attenuation coefficients, depth-dependent composition variations and thickness variations. A widely applicable procedure for use after spectrum fitting and quantification is described. This procedure corrects the elemental distribution from the measured fluorescence signal, taking into account attenuation of the incident beam and generated fluorescence from multiple layers, and accounts for sample thickness variations. Deriving from Beer-Lambert's law, formulae are presented in a general integral form and numerically applicable framework. The procedure is applied using experimental data from a solar cell with a Cu( In,Ga)Se-2 absorber layer, measured at two separate synchrotron beamlines with varied measurement geometries. This example shows the importance of these corrections in real material systems, which can change the interpretation of the measured distributions dramatically. C1 [West, Bradley M.; Stuckelberger, Michael; Gangam, Srikanth; Bertoni, Mariana I.] Arizona State Univ, Sch Elect Comp & Energy Engn, 551 F Tyler Mall, Tempe, AZ 85281 USA. [Jeffries, April; Bertoni, Mariana I.] Arizona State Univ, Sch Engn Matter Transport & Energy, 551 E Tyler Mall, Tempe, AZ 85281 USA. [Lai, Barry; Stripe, Benjamin; Maser, Jorg; Rose, Volker; Vogt, Stefan] Argonne Natl Lab, Adv Photon Source, Lemont, IL 60439 USA. [Stripe, Benjamin] Sigray, 5750 Imhoff Dr,Suite 1, Concord, CA 94520 USA. [Rose, Volker] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Lemont, IL 60439 USA. RP Bertoni, MI (reprint author), Arizona State Univ, Sch Elect Comp & Energy Engn, 551 F Tyler Mall, Tempe, AZ 85281 USA.; Bertoni, MI (reprint author), Arizona State Univ, Sch Engn Matter Transport & Energy, 551 E Tyler Mall, Tempe, AZ 85281 USA. EM bertoni@asu.edu RI Rose, Volker/B-1103-2008; Stuckelberger, Michael/L-7207-2016 OI Rose, Volker/0000-0002-9027-1052; Stuckelberger, Michael/0000-0002-8244-5235 FU IGERT-SUN fellowship - National Science Foundation [1144616]; US Department of Energy [DE-EE0005848]; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX The authors are grateful to Dr Harvey Guthrey and Dr Mowafak Al-Jassim at the National Renewable Energy Laboratory for providing CIGS solar cell samples. The authors also would like to acknowledge Professor David Fenning for fruitful discussions regarding the procedure presented. We would also like to thank Jake Vacek for assistance with graphic design and figure generation. Bradley West is supported by an IGERT-SUN fellowship funded by the National Science Foundation (award 1144616). We acknowledge funding from the US Department of Energy under contract DE-EE0005848. Use of the Advanced Photon Source and the Center for Nanoscale Materials, Office of Science user facilities, were supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under contract No. DE-AC02-06CH11357. NR 39 TC 0 Z9 0 U1 0 U2 0 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD JAN PY 2017 VL 24 BP 288 EP 295 DI 10.1107/S1600577516015721 PN 1 PG 8 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA EH4ES UT WOS:000391724900029 PM 28009569 ER PT J AU Urpelainen, S Sathe, C Grizolli, W Agaker, M Head, AR Andersson, M Huang, SW Jensen, BN Wallen, E Tarawneh, H Sankari, R Nyholm, R Lindberg, M Sjoblom, P Johansson, N Reinecke, BN Arman, MA Merte, LR Knudsen, J Schnadt, J Andersen, JN Hennies, F AF Urpelainen, Samuli Sathe, Conny Grizolli, Walan Agaker, Marcus Head, Ashley R. Andersson, Margit Huang, Shih-Wen Jensen, Brian N. Wallen, Erik Tarawneh, Hamed Sankari, Rami Nyholm, Ralf Lindberg, Mirjam Sjoblom, Peter Johansson, Niclas Reinecke, Benjamin N. Arman, M. Alif Merte, Lindsay R. Knudsen, Jan Schnadt, Joachim Andersen, Jesper N. Hennies, Franz TI The SPECIES beamline at the MAX IV Laboratory: a facility for soft X-ray RIXS and APXPS SO JOURNAL OF SYNCHROTRON RADIATION LA English DT Article; Proceedings Paper CT 9th International Workshop on X-Ray Radiation Damage to Biological Crystalline Samples CY MAR 09-11, 2016 CL Lund, SWEDEN DE RIXS; APXPS; beamlines; MAX IV ID PLANE-GRATING MONOCHROMATOR; PHOTOELECTRON-SPECTROSCOPY; EMISSION-SPECTROSCOPY; PERFORMANCE; RADIATION; LAB; INSTRUMENT; UNDULATOR; LIGHT; CO AB SPECIES is an undulator-based soft X-ray beamline that replaced the old I511 beamline at the MAX II storage ring. SPECIES is aimed at high-resolution ambient-pressure X-ray photoelectron spectroscopy (APXPS), near-edge X-ray absorption fine-structure (NEXAFS), X-ray emission spectroscopy (XES) and resonant inelastic X-ray scattering (RIXS) experiments. The beamline has two branches that use a common elliptically polarizing undulator and monochromator. The beam is switched between the two branches by changing the focusing optics after the monochromator. Both branches have separate exit slits, refocusing optics and dedicated permanent endstations. This allows very fast switching between two types of experiments and offers a unique combination of the surface-sensitive XPS and bulk-sensitive RIXS techniques both in UHV- and at elevated ambient-pressure conditions on a single beamline. Another unique property of the beamline is that it reaches energies down to approximately 27 eV, which is not obtainable on other current APXPS beamlines. This allows, for instance, valence band studies under ambient-pressure conditions. In this article the main properties and performance of the beamline are presented, together with selected showcase experiments performed on the new setup. C1 [Urpelainen, Samuli; Sathe, Conny; Grizolli, Walan; Andersson, Margit; Huang, Shih-Wen; Jensen, Brian N.; Wallen, Erik; Tarawneh, Hamed; Sankari, Rami; Nyholm, Ralf; Lindberg, Mirjam; Sjoblom, Peter; Knudsen, Jan; Schnadt, Joachim; Andersen, Jesper N.; Hennies, Franz] Lund Univ, MAX Lab 4, POB 118, SE-22100 Lund, Sweden. [Agaker, Marcus] Uppsala Univ, Dept Phys & Astron, POB 516, SE-75120 Uppsala, Sweden. [Head, Ashley R.; Johansson, Niclas; Reinecke, Benjamin N.; Arman, M. Alif; Merte, Lindsay R.; Knudsen, Jan; Schnadt, Joachim; Andersen, Jesper N.] Lund Univ, Dept Phys, Div Synchrotron Radiat Res, POB 118, S-22100 Lund, Sweden. [Wallen, Erik] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Urpelainen, S (reprint author), Lund Univ, MAX Lab 4, POB 118, SE-22100 Lund, Sweden. EM samuli.urpelainen@maxiv.lu.se FU Swedish Research Council [2009-5861]; Knut and Alice Wallenberg Foundation (KWA) FX We wish to acknowledge Jean-Jacques Gallet and Fabrice Bournel for participating in the ALD experiments and Indiana Pinsard for the ALD data treatment. We thank the staff (past and present) of the MAX IV Laboratory for all the help and participation in the beamline construction, operation and transfer. This work has been financially supported by the Swedish Research Council (2009-5861) and the Knut and Alice Wallenberg Foundation (KWA). NR 35 TC 0 Z9 0 U1 6 U2 6 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5775 J9 J SYNCHROTRON RADIAT JI J. Synchrot. Radiat. PD JAN PY 2017 VL 24 BP 344 EP 353 DI 10.1107/S1600577516019056 PN 1 PG 10 WC Instruments & Instrumentation; Optics; Physics, Applied SC Instruments & Instrumentation; Optics; Physics GA EH4ES UT WOS:000391724900037 PM 28009577 ER PT J AU Colon, A Stan, L Divan, R Shi, JX AF Colon, Albert Stan, Liliana Divan, Ralu Shi, Junxia TI Incorporation of Al or Hf in atomic layer deposition TiO2 for ternary dielectric gate insulation of InAlN/GaN and AlGaN/GaN metal-insulator-semiconductor-heterojunction structure SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A LA English DT Article ID CRYSTALLIZATION BEHAVIOR; FILMS; PLASMA; GROWTH; AL2O3 AB This article investigates high dielectric constant gate insulators for GaN-based devices. Exploiting TiO2 as a high-j insulator typically compromises leakage current and temperature stability of the film. In this work, the authors compare TiO2 mixed with either Al2O3 or HfO2 to form composite films Ti-Al-O and Ti-Hf-O, respectively, deposited by atomic layer deposition on both AlGaN/GaN and InAlN/GaN substrates. The authors investigated the compositional effects of the ternary compounds by varying the Al or Hf concentration, and the authors find that leakage current is reduced with increasing Al or Hf content in the film; with a maximum Al-content of 45%, leakage current is suppressed by about 2 orders of magnitude while for a maximum Hf-content of 31%, the leakage current is suppressed by more than 2 orders of magnitude compared to the reference TiO2 sample. Although the dielectric constant is reduced with increasing Al or Hf content, it is maintaining a high value down to 49, within the investigated compositional range. The crystallization temperature of the insulators was also studied and the authors found that the crystallization temperature depends on both composition and the content. For a Ti-Al-O film with Al concentration of 45%, the crystallization temperature was increased upward of 600 degrees C, much larger compared to that of the reference TiO2 film. The interface trap densities of the various insulators were also studied on both AlGaN/GaN and InAlN substrates. The authors found a minimal trap density of 2.2 x 10(12) eV(-1) cm(-2) for the Ti-Hf-O compound with 35% Hf. In conclusion, our study reveals that the desired high-j properties of TiO2 can be adequately maintained while improving other insulator performance factors. Moreover, Ti-Hf-O compounds displayed overall better performance than the Ti-Al-O composites. (C) 2016 American Vacuum Society. C1 [Colon, Albert] Univ Illinois, Dept Elect & Comp Engn, Suite 1020 SEO,10th Floor,851 S Morgan St, Chicago, IL 60607 USA. [Stan, Liliana; Divan, Ralu] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. [Shi, Junxia] Univ Illinois, Dept Elect & Comp Engn, Suite 1020 SEO,10th Floor,851 S Morgan St, Chicago, IL 60607 USA. RP Shi, JX (reprint author), Univ Illinois, Dept Elect & Comp Engn, Suite 1020 SEO,10th Floor,851 S Morgan St, Chicago, IL 60607 USA. EM lucyshi@uic.edu FU NXP Semiconductors; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX The authors would like to thank NXP Semiconductors for the financial support and CorEnergy Semiconductor Technology for the epi-structure supply. The authors would also like to thank Antonio Divenere and Seyoung An, staff at the Nanotechnology Core Facility (UIC), for their helpful discussions. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 24 TC 0 Z9 0 U1 9 U2 9 PU A V S AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 0734-2101 EI 1520-8559 J9 J VAC SCI TECHNOL A JI J. Vac. Sci. Technol. A PD JAN-FEB PY 2017 VL 35 IS 1 AR 01B132 DI 10.1116/1.4972252 PG 6 WC Materials Science, Coatings & Films; Physics, Applied SC Materials Science; Physics GA EH9VY UT WOS:000392120900037 ER PT S AU Liu, J Qiang, YH Mian, M Xu, W Du, E AF Liu, Jia Qiang, Yuhao Mian, Michael Xu, Weihe Du, E. BE Korach, CS Tekalur, SA Zavattieri, P TI Rheology of Soft and Rigid Micro Particles in Curved Microfluidic Channels SO MECHANICS OF BIOLOGICAL SYSTEMS AND MATERIALS, VOL 6 SE Conference Proceedings of the Society for Experimental Mechanics Series LA English DT Proceedings Paper CT SEM Annual Conference and Exposition on Experimental and Applied Mechanics CY JUN 06-09, 2016 CL Orlando, FL SP Soc Expt Mech DE Biological cell; Inertial focusing; Hydrodynamics; Deoxygenation; Particle separation ID SEPARATION AB We investigated the rheological behavior of micro particles in inertial flow in a curved microfluidic channel. Different from the typical microfluidic regime operating at low Reynolds number, inertial flow provides hydrodynamic manipulation, namely inertial focusing of particles at high flow speeds. Primary influences of inertial flow on particle motions are several: repulsive force from the wall due to a pressure buildup in the constriction between the wall and the particle, shear gradient lift force due to the parabolic flow profile at microscale, and secondary drag force in the cross-sectional direction due to channel curvature. These forces result in particle moving across the streamlines to certain predictable equilibrium positions in the flow. With regard to soft particles, their flow behavior and equilibrium positions may deviate from the theoretical predictions based on rigid particles. This study provides a proof-of-concept of inertial focusing-based separation of particles with different deformability. We demonstrated its capability by separating yeast cells and polystyrene particles of similar sizes in a double spiral channel. C1 [Liu, Jia; Qiang, Yuhao; Mian, Michael; Du, E.] Florida Atlantic Univ, Dept Ocean & Mech Engn, Boca Raton, FL 33431 USA. [Xu, Weihe] Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA. RP Du, E (reprint author), Florida Atlantic Univ, Dept Ocean & Mech Engn, Boca Raton, FL 33431 USA. EM edu@fau.edu FU National Science Foundation [1464102] FX This material is based upon work supported by the National Science Foundation under Grant No. 1464102. NR 16 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 2191-5644 BN 978-3-319-41351-8; 978-3-319-41350-1 J9 C PROC SOC EXP MECH PY 2017 BP 83 EP 87 DI 10.1007/978-3-319-41351-8_12 PG 5 WC Mechanics; Materials Science, Biomaterials SC Mechanics; Materials Science GA BG8BO UT WOS:000392181400012 ER PT J AU Bagri, A Hanson, JP Lind, J Kenesei, P Suter, RM Gradeak, S Demkowicz, MJ AF Bagri, Akbar Hanson, John P. Lind, Jonathan Kenesei, Peter Suter, Robert M. Gradeak, Silvija Demkowicz, Michael J. TI Measuring Grain Boundary Character Distributions in Ni-Base Alloy 725 Using High-Energy Diffraction Microscopy SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Article ID 5 MACROSCOPIC PARAMETERS; 3-DIMENSIONAL CHARACTERIZATION; AUTOMATED-ANALYSIS; SIZE DISTRIBUTION; COLD WORK; POLYCRYSTALS; RECRYSTALLIZATION; MICROSTRUCTURES; ALUMINUM; NICKEL AB We use high-energy X-ray diffraction microscopy (HEDM) to characterize the microstructure of Ni-base alloy 725. HEDM is a non-destructive technique capable of providing three-dimensional reconstructions of grain shapes and orientations in polycrystals. The present analysis yields the grain size distribution in alloy 725 as well as the grain boundary character distribution (GBCD) as a function of lattice misorientation and boundary plane normal orientation. We find that the GBCD of Ni-base alloy 725 is similar to that previously determined in pure Ni and other fcc-base metals. We find an elevated density of I 9 pound and I 3 pound grain boundaries. We also observe a preponderance of grain boundaries along low-index planes, with those along (1 1 1) planes being the most common, even after I 3 pound twins have been excluded from the analysis. (C) The Minerals, Metals & Materials Society and ASM International 2016 C1 [Bagri, Akbar; Gradeak, Silvija; Demkowicz, Michael J.] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Hanson, John P.] MIT, Dept Nucl Sci & Engn, Cambridge, MA 02139 USA. [Lind, Jonathan; Suter, Robert M.] Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA. [Kenesei, Peter] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA. [Demkowicz, Michael J.] Texas A&M Univ, Dept Mat Sci & Engn, College Stn, TX 77843 USA. RP Bagri, A (reprint author), MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. EM Akbar_Bagri@alumni.brown.edu FU BP-MIT Materials and Corrosion Center; DOE Office of Science [DE-AC02-06CH11357]; National Science Foundation [1150862]; Department of Energy Office of Science Graduate Fellowship Program (DOE SCGF) [DE-AC05-06OR23100]; Department of Energy/Basic Energy Sciences Grant [DESC0002001]; National Science Foundation's Extreme Science and Engineering Discovery Environment (XSEDE) advanced support program [TG-DMR130061] FX This work was supported by the BP-MIT Materials and Corrosion Center. This research used resources at the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. AB acknowledges support from the National Science Foundation, Grant No. 1150862, in HEDM data analysis. JPH thanks the Department of Energy Office of Science Graduate Fellowship Program (DOE SCGF), made possible in part by the American Recovery and Reinvestment Act of 2009, administered by ORISE-ORAU under Contract No. DE-AC05-06OR23100. Work at CMU was supported by the Department of Energy/Basic Energy Sciences Grant DESC0002001. Computational support for this research was provided by Grant TG-DMR130061 from the National Science Foundation's Extreme Science and Engineering Discovery Environment (XSEDE) advanced support program. NR 60 TC 0 Z9 0 U1 3 U2 3 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD JAN PY 2017 VL 48A IS 1 BP 354 EP 361 DI 10.1007/s11661-016-3831-x PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EH0ZE UT WOS:000391492200033 ER PT J AU Wang, T Ma, CF Hu, W Chen, YH Chu, JR AF Wang, Tian Ma, Chengfu Hu, Wei Chen, Yuhang Chu, Jiaru TI Visualizing Subsurface Defects in Graphite by Acoustic Atomic Force Microscopy SO MICROSCOPY RESEARCH AND TECHNIQUE LA English DT Article DE atomic force acoustic microscopy; ultrasonic atomic force microscopy; heterodyne force microscopy; subsurface nanoimaging; graphite ID MULTILAYER GRAPHENE; NANOCOMPOSITES; TRANSISTORS AB We describe a versatile platform, which combines atomic force acoustic microscopy, ultrasonic atomic force microscopy and heterodyne force microscopy. The AFM system can enable in-situ switching among these operation modes flexibly and thus benefit the discrimination of differences in mechanical properties and buried subsurface nanostructures. We demonstrate the potential of this platform for visualizing the subsurface defects of graphite. Our results show that tiny topographic edges are enhanced in acoustic oscillation signals whilst embedded defects and inhomogeneous in mechanical properties are made clearly distinguishable. The possibility of detecting subsurface defects in few-layer graphene is further discussed with first-principles calculations. (C) 2016 Wiley Periodicals, Inc. C1 [Wang, Tian; Ma, Chengfu; Chen, Yuhang; Chu, Jiaru] Univ Sci & Technol China, Dept Precis Machinery & Precis Instrumentat, Hefei 230026, Peoples R China. [Hu, Wei] Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. RP Chen, YH (reprint author), Univ Sci & Technol China, Dept Precis Machinery & Precis Instrumentat, Hefei 230026, Peoples R China. EM chenyh@ustc.edu.cn OI Hu, Wei/0000-0001-9629-2121 FU National Natural Science Foundation of China [51275503] FX Contract grant sponsor: National Natural Science Foundation of China; Contract grant number: 51275503. NR 42 TC 0 Z9 0 U1 9 U2 9 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1059-910X EI 1097-0029 J9 MICROSC RES TECHNIQ JI Microsc. Res. Tech. PD JAN PY 2017 VL 80 IS 1 SI SI BP 66 EP 74 DI 10.1002/jemt.22668 PG 9 WC Anatomy & Morphology; Biology; Microscopy SC Anatomy & Morphology; Life Sciences & Biomedicine - Other Topics; Microscopy GA EH9LF UT WOS:000392092100008 PM 27087240 ER PT J AU Cao, AP Zhu, W Shang, J Klootwijk, JH Sudholter, EJR Huskens, J de Smet, LCPM AF Cao, Anping Zhu, Wei Shang, Jin Klootwijk, Johan H. Sudholter, Ernst J. R. Huskens, Jurriaan de Smet, Louis C. P. M. TI Metal-Organic Polyhedra-Coated Si Nanowires for the Sensitive Detection of Trace Explosives SO NANO LETTERS LA English DT Article DE Silicon nanowire-based field-effect transistor; metal-organic polyhedra; molecular recognition; charge-transfer interaction; explosives detection ID FIELD-EFFECT TRANSISTORS; SILICON NANOWIRES; NITRO-EXPLOSIVES; CLICK CHEMISTRY; SENSORS; DEVICES; CAGES; FUNCTIONALIZATION; NANOSENSORS; NANOCAGES AB Surface-modified silicon nano-wire-based field-effect transistors (SiNW-FETs) have proven to be a promising platform for molecular recognition in miniature sensors. In this work, we present a novel nanoFET device for the sensitive and selective detection of explosives based on affinity layers of metal-organic polyhedra (MOPs). The judicious selection of the geometric and electronic characteristics of the assembly units (organic ligands and unsaturated metal site) embedded within the MOP cage allowed for the formation of multiple charge-transfer (CT) interactions to facilitate the selective explosive inclusion. Meanwhile, the host-stabilized CT complex inside the cage acted as an effective molecular gating element to strongly modulate the electrical conductance of the silicon nanowires. By grafting the MOP cages onto, a SiNW-FET device, the resulting sensor showed a good electrical sensing capability to various, explosives, especially,4,6-trinitrotoluene (TNT), with a detection limit below the nanomolar level. Importantly, coupling MOPs which have tunable structures and properties to SiNW-based devices may open up new avenues for a wide range of sensing applications, addressing various target analytes. C1 [Cao, Anping; Sudholter, Ernst J. R.; Huskens, Jurriaan; de Smet, Louis C. P. M.] Delft Univ Technol, Dept Chem Engn, Van der Maasweg 9, NL-2629 HZ Delft, Netherlands. [Zhu, Wei; Huskens, Jurriaan] Univ Twente, MESA Inst Nanotechnol, Mol NanoFabricat Grp, POB 217, NL-7500 AE Enschede, Netherlands. [Shang, Jin] City Univ Hong Kong, Sch Energy & Environm, Kowloon, Hong Kong, Peoples R China. [Shang, Jin] Univ Melbourne, Dept Chem & Biomol Engn, Melbourne, Vic 3010, Australia. [Klootwijk, Johan H.] Philips Res Labs, High Tech Campus 4, NL-5656 AE Eindhoven, Netherlands. [de Smet, Louis C. P. M.] Wageningen Univ & Res, Organ Chem Lab, Stippeneng 4, NL-6708 WE Wageningen, Netherlands. [Zhu, Wei] Sandia Natl Labs, Adv Mat Lab, POB 5800, Albuquerque, NM 87185 USA. RP Huskens, J (reprint author), Delft Univ Technol, Dept Chem Engn, Van der Maasweg 9, NL-2629 HZ Delft, Netherlands.; Huskens, J (reprint author), Univ Twente, MESA Inst Nanotechnol, Mol NanoFabricat Grp, POB 217, NL-7500 AE Enschede, Netherlands.; de Smet, LCPM (reprint author), Wageningen Univ & Res, Organ Chem Lab, Stippeneng 4, NL-6708 WE Wageningen, Netherlands. EM j.huskens@utwente.nl; l.c.p.m.desmet@tudelft.nl OI de Smet, Louis/0000-0001-7252-4047 FU NanoNextNL, a micro and nanotechnology consortium of the Government of The Netherlands; Council for Chemical Sciences of The Netherlands Organization for Scientific Research (NWO-CW) [700.58.443] FX The authors thank NanoNextNL, a micro and nanotechnology consortium of the Government of The Netherlands and 130 partners, for their financial support. W.Z. and J.H. thank the support by the Council for Chemical Sciences of The Netherlands Organization for Scientific Research (NWO-CW; Vici grant 700.58.443). Laura Paltrinieri (TU Delft) is thanked for help with the XPS measurements. Dr. Marleen Mescher (TU Delft) is thanked for building the experimental sensor setup. The computational work was undertaken with the assistance of resources from the National Computational Infrastructure (NCI), which is supported by the Australian Government. NR 38 TC 0 Z9 0 U1 46 U2 46 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2017 VL 17 IS 1 BP 1 EP 7 DI 10.1021/acs.nanolett.6b02360 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EH8QE UT WOS:000392036600001 PM 28073264 ER PT J AU Jungfleisch, MB Ding, JJ Zhang, W Jiang, WJ Pearson, JE Novosad, V Hoffmann, A AF Jungfleisch, Matthias B. Ding, Junjia Zhang, Wei Jiang, Wanjun Pearson, John E. Novosad, Valentine Hoffmann, Axel TI Insulating Nanomagnets Driven by Spin Torque SO NANO LETTERS LA English DT Article DE Spin-torque ferromagnetic resonance; magnetization dynamics; spin-Hall effect; spin-transfer torque; yttrium iron garnet; platinum ID INSTABILITY; FILMS AB Magnetic insulators, such as yttrium iron garnet (Y3Fe5O12), are ideal materials for ultralow power spintronics applications due to their low energy dissipation and efficient spin current generation and transmission. Recently, it has been realized that spin dynamics can be driven very effectively in micrometer-sized Y3Fe5O12/Pt heterostructures by spin-Hall effects. We demonstrate here the excitation and detection of spin dynamics in Y3Fe5O12/Pt nanowires by spin-torque ferromagnetic resonance. The nanowires defined via electron-beam lithography are fabricated by conventional room temperature sputtering deposition on Gd3Ga5O12 substrates and liftoff. We observe field-like and antidamping-like torques acting on the magnetization precession, which are due to simultaneous excitation by Oersted fields and spin-Hall torques. The Y3Fe5O12/Pt nanowires are thoroughly examined over a wide frequency and power range. We observe a large change in the resonance field at high microwave powers, which is attributed to a decreasing effective magnetization due to microwave absorption. These heating effects are much more pronounced in the investigated nanostructures than in comparable micron-sized samples. By comparing different nanowire widths, the importance of geometrical confinements for magnetization dynamics becomes evident: quantized spin-wave modes across the width of the wires are observed in the spectra. Our results are the first stepping stones toward the realization of integrated magnonic logic devices based on insulators, where nanomagnets play an essential role. C1 [Jungfleisch, Matthias B.; Ding, Junjia; Zhang, Wei; Jiang, Wanjun; Pearson, John E.; Novosad, Valentine; Hoffmann, Axel] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Zhang, Wei] Oakland Univ, Dept Phys, Rochester, MI 48309 USA. [Jiang, Wanjun] Tsinghua Univ, State Key Lab Low Dimens Quantum Phys, Beijing 100084, Peoples R China. [Jiang, Wanjun] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China. [Jiang, Wanjun] Collaborat Innovat Ctr Quantum Matter, Beijing 100084, Peoples R China. RP Jungfleisch, MB (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM jungfleisch@anl.gov RI Novosad, V /J-4843-2015; DING, Junjia/K-2277-2013 OI DING, Junjia/0000-0002-9917-9156 FU U.S. Department of Energy, Office of Science, Materials Science and Engineering Division; DOE, Office of Science, Basic Energy Science [DE-AC02-06CH11357] FX This work was supported by the U.S. Department of Energy, Office of Science, Materials Science and Engineering Division. Lithography was carried out at the Center for Nanoscale Materials, an Office of Science user facility, which is supported by DOE, Office of Science, Basic Energy Science under Contract No. DE-AC02-06CH11357. NR 36 TC 0 Z9 0 U1 18 U2 18 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2017 VL 17 IS 1 BP 8 EP 14 DI 10.1021/acs.nanolett.6b02794 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EH8QE UT WOS:000392036600002 PM 28073261 ER PT J AU Powers, AS Liao, HG Raja, SN Bronstein, ND Alivisatos, AP Zheng, HM AF Powers, Alexander S. Liao, Hong-Gang Raja, Shilpa N. Bronstein, Noah D. Alivisatos, A. Paul Zheng, Haimei TI Tracking Nanoparticle Diffusion and Interaction during Self-Assembly in a Liquid Cell SO NANO LETTERS LA English DT Article DE Nanocrystals; self-assembly; Pt-Fe nanoparticles; particle tracking; image analysis; liquid cell TEM ID VAN-DER-WAALS; SILVER NANOPARTICLES; GOLD NANOPARTICLES; ION BATTERIES; NANOCRYSTALS; GROWTH; FORCES; CHITOSAN; ARRAYS; MOTION AB Nanoparticle self-assembly has been well studied theoretically, but it remains challenging to directly observe and quantify individual nanoparticle interactions. With, our custom image analysis method, we track the trajectories of nanoparticle movement with high precision from a stack of relatively noisy images obtained using liquid cell transmission electron microscopy. In a time frame of minutes, Pt-Fe nanoparticles self-assembled into a loosely packed hcp. lattice. The energetics and stability of the dynamic assembly were studied quantitatively. From velocity and diffusion measurements; we experimentally determined the magnitude of forces between single particles and. the related physical properties. The results illustrate that long-range anisotropic forces drive the formation of chains, which-then clump and fold to maximize close range van der Waals interactions. C1 [Powers, Alexander S.; Bronstein, Noah D.; Alivisatos, A. Paul] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Raja, Shilpa N.; Zheng, Haimei] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Liao, Hong-Gang; Raja, Shilpa N.; Alivisatos, A. Paul; Zheng, Haimei] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Alivisatos, A. Paul] Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. RP Zheng, HM (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.; Zheng, HM (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM hmzheng@lbl.gov RI Alivisatos , Paul /N-8863-2015 OI Alivisatos , Paul /0000-0001-6895-9048 FU U.S. Department of Energy Office of Basic Energy Sciences [DE-AC02-05CH11231]; DOE Basic Energy Sciences Materials Sciences and Engineering Division FX We acknowledge the facility support from Molecular Foundry of Lawrence Berkeley National Laboratory (LBNL), which is supported by the U.S. Department of Energy Office of Basic Energy Sciences under Contract DE-AC02-05CH11231. H.Z. thanks the funding support from DOE Basic Energy Sciences Materials Sciences and Engineering Division. NR 48 TC 1 Z9 1 U1 32 U2 32 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2017 VL 17 IS 1 BP 15 EP 20 DI 10.1021/acs.nanolett.6b02972 PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EH8QE UT WOS:000392036600003 PM 27995796 ER PT J AU Whitney, WS Sherrott, MC Jariwala, D Lin, WH Bechtel, HA Rossman, GR Atwater, HA AF Whitney, William S. Sherrott, Michelle C. Jariwala, Deep Lin, Wei-Hsiang Bechtel, Hans A. Rossman, George R. Atwater, Harry A. TI Field Effect Optoelectronic Modulation of Quantum-Confined Carriers in Black Phosphorus SO NANO LETTERS LA English DT Article DE Black phosphorus; tunable optical properties; mid-infrared; Burstein-Moss shift; quantum-confined Franz-Keldysh effect; optical modulator ID P-N DIODE; BROAD-BAND; EFFECT TRANSISTORS; TRANSPORT-PROPERTIES; GRAPHENE; HETEROJUNCTION; PHOTODETECTOR; PASSIVATION; ELECTRONICS; JUNCTION AB We report measurements of the infrared optical response of thin black phosphorus under field-effect modulation. We interpret the observed spectral changes as a combination of an ambipolar Burstein-Moss (BM) shift of the absorption edge due to band-filling under gate control, and-a quantum confined Franz-Keldysh (QCFK) effect, phenomena that have been proposed theoretically to occur for black phosphorus under an applied electric field. Distinct optical responses are observed depending on the flake thickness and starting carrier concentration. Transmission extinction modulation amplitudes of more than two percent are observed, suggesting the potential for use of black phosphorus as an active material in mid-infrared optoelectronic modulator applications. C1 [Whitney, William S.] CALTECH, Dept Phys, Pasadena, CA 91125 USA. [Sherrott, Michelle C.; Jariwala, Deep; Lin, Wei-Hsiang; Atwater, Harry A.] CALTECH, Thomas J Watson Lab Appl Phys, Pasadena, CA 91125 USA. [Sherrott, Michelle C.; Jariwala, Deep; Atwater, Harry A.] CALTECH, Resnick Sustainabil Inst, Pasadena, CA 91125 USA. [Rossman, George R.] CALTECH, Div Geol & Planetary Sci, Pasadena, CA 91125 USA. [Bechtel, Hans A.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Atwater, HA (reprint author), CALTECH, Thomas J Watson Lab Appl Phys, Pasadena, CA 91125 USA.; Atwater, HA (reprint author), CALTECH, Resnick Sustainabil Inst, Pasadena, CA 91125 USA. EM haa@caltech.edu FU U.S. Department of Energy (DOE) Office of Science [DE-FG02-07ER46405]; Office of Science, Office of Basic Energy Sciences, of the U.S. DOE [DE-AC02-05CH11231]; Resnick Institute; National Defense Science and Engineering Graduate Fellowship; Office of Science of the U.S. DOE [DE-AC02-05CH11231] FX This work was supported by the U.S. Department of Energy (DOE) Office of Science, under Grant No. DE-FG02-07ER46405. The authors gratefully acknowledge use of the facilities of beamline 1.4.3 at the Advanced Light Source, which is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. DOE under Contract No. DE-AC02-05CH11231. M.C.S. and D.J. acknowledge support by the Resnick Institute, and W.S.W. acknowledges support by the National Defense Science and Engineering Graduate Fellowship. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. DOE under Contract No. DE-AC02-05CH11231. The authors are grateful to Victor Brar for helpful discussions. NR 50 TC 1 Z9 1 U1 26 U2 26 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2017 VL 17 IS 1 BP 78 EP 84 DI 10.1021/acs.nanolett.6b03362 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EH8QE UT WOS:000392036600012 PM 28005390 ER PT J AU Chen, YB Ke, F Ci, PH Ko, CH Park, T Saremi, S Liu, HL Lee, YB Suh, JK Martin, LW Ager, JW Chen, B Wu, JQ AF Chen, Yabin Ke, Feng Ci, Penghong Ko, Changhyun Park, Taegyun Saremi, Sahar Liu, Huili Lee, Yeonbae Suh, Joonki Martin, Lane W. Ager, Joel W. Chen, Bin Wu, Junqiao TI Pressurizing Field-Effect Transistors of Few-Layer MoS2 in a Diamond Anvil Cell SO NANO LETTERS LA English DT Article DE Hydrostatic pressure; diamond anvil cell; MoS2; h-BN dielectric; field-effect transistor ID TRANSITION-METAL DICHALCOGENIDES; MOLYBDENUM-DISULFIDE; BORON-NITRIDE; SUPERCONDUCTIVITY; MONOLAYER; PHASE AB Hydrostatic pressure applied using diamond anvil cells (DAC) has been widely explored to modulate physical properties of materials by tuning their lattice degree of freedom. Independently, electrical field is able to tune the electronic degree of freedom of functional materials-via, for example, the field-effect transistor (FET) configuration. Combining these two orthogonal approaches would allow discovery of new physical properties and phases going beyond the known phase space. Such experiments are, however, technically challenging and have not been demonstrated. Herein, we report a feasible strategy to prepare and measure FETs in a DAC by lithographically patterning the nanodevices onto the diamond culet. Multiple-terminal FETs were fabricated in the DAC using few-layer MoS2 and BN as the channel semiconductor and dielectric layer, respectively. It is found that the mobility, conductance, carrier concentration, and contact conductance of MoS2 can all be significantly enhanced with pressure. We expect that the approach could enable unprecedented ways to explore new phases and properties of materials under coupled mechano-electrostatic modulation. C1 [Chen, Yabin; Ci, Penghong; Ko, Changhyun; Park, Taegyun; Saremi, Sahar; Liu, Huili; Suh, Joonki; Martin, Lane W.; Ager, Joel W.; Wu, Junqiao] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Ke, Feng; Chen, Bin] Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China. [Liu, Huili; Lee, Yeonbae; Ager, Joel W.; Wu, Junqiao] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Wu, JQ (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.; Wu, JQ (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM wuj@berkeley.edu RI Wu, Junqiao/G-7840-2011; Liu, Huili/F-5148-2017 OI Wu, Junqiao/0000-0002-1498-0148; FU Electronic Materials Program at the Lawrence Berkeley National Laboratory - Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; National Science Foundation [DMR-1306601, CMMI-1434147]; Singapore Berkeley Research Initiative for Sustainable Energy (SinBeR-ISE); Army Research Office [W911NF-14-1-0104]; COMPRES [EAR 11-57758]; [BL12.2.2] FX This work was supported by the Electronic Materials Program at the Lawrence Berkeley National Laboratory, which is supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. J.W. acknowledges support from National Science Foundation under grant No. DMR-1306601. J.W., J.A., and Y.C. acknowledge support from the Singapore Berkeley Research Initiative for Sustainable Energy (SinBeR-ISE). S.S. acknowledges support from the National Science Foundation under grant CMMI-1434147. L.W.M. acknowledges support from the Army Research Office under grant W911NF-14-1-0104. The laser milling setup in Advanced Light Source was supported by BL12.2.2 and COMPRES (Grant No. EAR 11-57758). Y.C. and F.K gratefully thank Dr. Jinyuan Yan from Advanced Light Source for the help on gasket fabrication. NR 34 TC 0 Z9 0 U1 23 U2 23 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2017 VL 17 IS 1 BP 194 EP 199 DI 10.1021/acs.nanolett.6b03785 PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EH8QE UT WOS:000392036600028 PM 27935309 ER PT J AU Park, J Park, C Yoon, M Li, AP AF Park, Jewook Park, Changwon Yoon, Mina Li, An-Ping TI Surface Magnetism of Cobalt Nanoislands Controlled by Atomic Hydrogen SO NANO LETTERS LA English DT Article DE Spin-polarized scanning tunneling microscopy; nanomagnetism; chemisorbed hydrogen; surface reconstruction; surface magnetism; adsorption and desorption ID SCANNING-TUNNELING-MICROSCOPY; SPIN; NANOPARTICLES; ADSORPTION; CO; CHEMISORPTION; DESORPTION; SPILLOVER; CU(111) AB Controlling the spin states of the surface and interface is key to spintronic applications of magnetic materials. Here, we report the evolution of surface magnetism of Co nanoislands on Cu(111) upon hydrogen adsorption and desorption with the hope of realizing reversible control of spin dependent tunneling. Spin-polarized scanning tunneling microscopy reveals three types of hydrogen-induced surface superstructures, 1H-(2 x 2), 2H-(2 x 2), and 6H-(3 x 3), with increasing H coverage. The prominent magnetic surface states of Co, while being preserved at low H coverage, become suppressed as the H coverage level increases, which can then be recovered by H desorption. First-principles calculations reveal the origin of the observed magnetic surface states by capturing the asymmetry between the spin-polarized surface states and identify the role of hydrogen in controlling the magnetic states. Our study offers new insights into the chemical control of magnetism in low-dimensional systems. C1 [Park, Jewook; Park, Changwon; Yoon, Mina; Li, An-Ping] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Park, Jewook] Inst for Basic Sci Korea, Ctr Artificial Low Dimens Elect Syst, Pohang 790784, South Korea. RP Li, AP (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM apli@ornl.gov RI Li, An-Ping/B-3191-2012 OI Li, An-Ping/0000-0003-4400-7493 FU Laboratory Directed Research and Development Program of Oak Ridge National Laboratory; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX This research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. A portion of the work (J.P.) is supported by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. DOE. Computing resources were provided by the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 35 TC 0 Z9 0 U1 5 U2 5 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2017 VL 17 IS 1 BP 292 EP 298 DI 10.1021/acs.nanolett.6b04062 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EH8QE UT WOS:000392036600042 PM 28073266 ER PT J AU Kim, HY Hybertsen, MS Liu, P AF Kim, Hyun You Hybertsen, Mark S. Liu, Ping TI Controlled Growth of Ceria Nanoarrays on Anatase Titania Powder: A Bottom-up Physical Picture SO NANO LETTERS LA English DT Article DE Oxide interfaces; nanostructure growth; epitaxial growth; formation energy; density functional theory calculations; ceria; titania ID MIXED-METAL OXIDE; OXIDATIVE DEHYDROGENATION; SUPPORT INTERACTIONS; METHANOL SYNTHESIS; CATALYTIC-ACTIVITY; SURFACE-STRUCTURE; NANOMETER LEVEL; NANOPARTICLES; INTERFACES; ENERGY AB The leading edge of catalysis research motivates physical understanding of the growth of nanoscale oxide structures on different supporting oxide materials that are themselves also nanostructured. This research opens up for consideration a diverse range of facets on the support material, versus the single facet typically involved in wide-area growth of thin films. Here, we study the growth of ceria nanoarchitectures on practical anatase titania powders as a showcase inspired by recent experiments. Density functional theory (DFT)-based methods are employed to characterize and rationalize the broad array of low energy nanostructures that emerge. Using a bottom up approach, we are able to identify and characterize the underlying mechanisms for the facet-dependent growth of various ceria motifs on anatase titania based on formation energy. These motifs include OD clusters, 1D chains, 2D plates, and 3D nanoparticles. The ceria growth mode and morphology are determined by the interplay of several factors including the role of the common cation valence, the interface template effect for different facets of the anatase support, enhanced ionic binding for more compact ceria motifs, and the local structural flexibility of oxygen ions in bridging the interface between anatase and ceria structures. C1 [Kim, Hyun You] Chungnam Natl Univ, Dept Mat Sci & Engn, 99 Daehakro, Daejeon 34134, South Korea. [Hybertsen, Mark S.; Liu, Ping] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Hybertsen, MS; Liu, P (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. EM mhyberts@bnl.gov; pingliu3@bnl.gov FU Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; Basic Science Research Program through the National Research Foundation of Korea (NRF) by the Ministry of Education [NRF-2014R1A1A2057335]; U.S. DOE Office of Science User Facility, at Brookhaven National Laboratory [DE-SC-00112704] FX A portion of this work was performed using facilities in the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science User Facility, at Brookhaven National Laboratory under Contract No. DE-SC-00112704. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. This work was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (NRF-2014R1A1A2057335). NR 51 TC 0 Z9 0 U1 10 U2 10 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2017 VL 17 IS 1 BP 348 EP 354 DI 10.1021/acs.nanolett.6b04218 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EH8QE UT WOS:000392036600050 PM 28073258 ER PT J AU Cho, H Jones, MR Nguyen, SC Hauwiller, MR Zettl, A Alivisatos, AP AF Cho, Hoduk Jones, Matthew R. Nguyen, Son C. Hauwiller, Matthew R. Zettl, Alex Alivisatos, A. Paul TI The Use of Graphene and Its Derivatives for Liquid-Phase Transmission Electron Microscopy of Radiation-Sensitive Specimens SO NANO LETTERS LA English DT Article DE Liquid-phase TEM; graphene liquid cell; DNA nanotechnology; bioimaging; radical scavenger; radiation damage ID STRAND BREAK FORMATION; SINGLE-STRAND; IONIZING-RADIATION; RAMAN-SPECTROSCOPY; HYDROXYL RADICALS; AQUEOUS-SOLUTION; MAMMALIAN-CELLS; QUANTUM DOTS; DNA; NANOPARTICLES AB One of the key challenges facing liquid-phase transmission electron microscopy (TEM) of biological specimens has been the damaging effects of electron beam irradiation. The strongly ionizing electron beam is known to induce radiolysis of surrounding water molecules, leading to the formation of reactive radical species. In this study, we employ DNA-assembled Au nanoparticle superlattices (DNA-AuNP superlattices) as a model system to demonstrate that graphene and its derivatives can be used to mitigate electron beam-induced damage. We can image DNA-AuNP superlattices in their native saline environment when the liquid cell window material is graphene, but not when it is silicon nitride. In the latter case, initial dissociation of assembled AuNPs was followed by their random aggregation and etching. Using graphene-coated silicon nitride windows, we were able to replicate the observation of stable DNA-AuNP superlattices achieved with graphene liquid cells. We then carried out a correlative Raman spectroscopy and TEM study to compare the effect of electron beam irradiation on graphene with and without the presence of water and found that graphene reacts with the products of water radiolysis. We attribute the protective effect of graphene to its ability to efficiently scavenge reactive radical species, especially the hydroxyl radicals which are known to cause DNA strand breaks. We confirmed this by showing that stable DNA-AuNP assemblies can be imaged in silicon nitride liquid cells when graphene oxide and graphene quantum dots, which have also recently been reported as efficient radical scavengers, are added directly to the solution. We anticipate that our study will open up more opportunities for studying biological specimens using liquid-phase TEM with the use of graphene and its derivatives as biocompatible radical scavengers to alleviate the effects of radiation damage. C1 [Cho, Hoduk; Jones, Matthew R.; Nguyen, Son C.; Hauwiller, Matthew R.; Alivisatos, A. Paul] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Cho, Hoduk; Hauwiller, Matthew R.; Zettl, Alex; Alivisatos, A. Paul] Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA. [Nguyen, Son C.] Univ Hamburg, Hamburg Ctr Ultrafast Imaging, Luruper Chaussee 149, D-22761 Hamburg, Germany. [Zettl, Alex] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Zettl, Alex; Alivisatos, A. Paul] Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. [Alivisatos, A. Paul] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Alivisatos, AP (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Alivisatos, AP (reprint author), Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA.; Alivisatos, AP (reprint author), Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA.; Alivisatos, AP (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. EM paul.alivisatos@berkeley.edu RI Alivisatos , Paul /N-8863-2015; OI Alivisatos , Paul /0000-0001-6895-9048; Hauwiller, Matthew/0000-0002-5448-6937 FU Nanomachines Program [KC1203]; Office of Basic Energy Sciences of the United States Department of Energy [DE-AC02-05CH11231]; Defense Threat Reduction Agency (DTRA) [HDTRA1-13-1-0035]; Arnold and Mabel Beckman Foundation FX We thank Gabriel Dunn and Dr. Hamid R. Barzegar at UC Berkeley for useful discussions. This research was supported in part by the Nanomachines Program, KC1203, Office of Basic Energy Sciences of the United States Department of Energy under Contract No. DE-AC02-05CH11231, which provided for the materials used; and by the Defense Threat Reduction Agency (DTRA) under Award HDTRA1-13-1-0035, which provided for the liquid cell TEM flow holder. M.R.J. acknowledges the Arnold and Mabel Beckman Foundation for a postdoctoral fellowship. NR 57 TC 0 Z9 0 U1 28 U2 28 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2017 VL 17 IS 1 BP 414 EP 420 DI 10.1021/acs.nanolett.6b04383 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EH8QE UT WOS:000392036600059 PM 28026186 ER PT J AU Isaksson, S Watkins, EB Browning, KL Lind, TK Cardenas, M Hedfalk, K Hook, F Andersson, M AF Isaksson, Simon Watkins, Erik B. Browning, Kathryn L. Lind, Tania Kjellerup Cardenas, Marite Hedfalk, Kristina Hook, Fredrik Andersson, Martin TI Protein-Containing Lipid Bilayers Intercalated with Size-Matched Mesoporous Silica Thin Films SO NANO LETTERS LA English DT Article DE Lipid bilayer; Silica; Membrane protein; Aquaporin; Neutron reflectivity; Liposome ID VESICLE FUSION; MEMBRANES; CHANNEL; CONDUCTANCE; ANGSTROM; TITANIA AB Proteins are key components in a multitude of biological processes, of which the functions carried out by transmembrane (membrane-spanning) proteins are especially demanding for investigations. This is because this class of protein needs to be incorporated into a lipid bilayer representing its native environment, and in addition, many experimental conditions also require a solid support for stabilization and analytical purposes. The solid support substrate may, however, limit the protein functionality due to protein material interactions and a lack of physical space. We have in this work tailored the pore size and pore ordering of a mesoporous silica thin film to match the native cell-membrane arrangement of the transmembrane protein human aquaporin 4 (hAQP4). Using neutron reflectivity (NR), we provide evidence of how substrate pores host the bulky water-soluble domain of hAQP4, which is shown to extend 7.2 nm into the pores of the substrate. Complementary surface analytical tools, including quartz crystal microbalance with dissipation monitoring (QCM-D) and fluorescence microscopy, revealed successful protein-containing supported lipid bilayer (pSLB) formation on mesoporous silica substrates, whereas pSLB formation was hampered on nonporous silica. Additionally, electron microscopy (TEM and SEM), light scattering (DLS and stopped-flow), and small-angle X-ray scattering (SAXS) were employed to provide a comprehensive characterization of this novel hybrid organic-inorganic interface, the tailoring of which is likely to be generally applicable to improve the function and stability of a broad range of membrane proteins containing water-soluble domains. C1 [Isaksson, Simon; Andersson, Martin] Chalmers, Dept Chem & Chem Engn, SE-41296 Gothenburg, Sweden. [Watkins, Erik B.] Los Alamos Natl Lab, Mat Phys & Applicat Div, MPA 11, Los Alamos, NM 87545 USA. [Browning, Kathryn L.] Uppsala Univ, Dept Pharm, SE-75123 Uppsala, Sweden. [Lind, Tania Kjellerup; Cardenas, Marite] Malmo Univ, Dept Biomed Sci, SE-20500 Malmo, Sweden. [Lind, Tania Kjellerup; Cardenas, Marite] Malmo Univ, Biofilm Res Ctr Biointerfaces Hlth & Soc, SE-20500 Malmo, Sweden. [Hedfalk, Kristina] Univ Gothenburg, Dept Chem & Mol Biol, SE-40530 Gothenburg, Sweden. [Hook, Fredrik] Chalmers, Dept Appl Phys, SE-41296 Gothenburg, Sweden. RP Andersson, M (reprint author), Chalmers, Dept Chem & Chem Engn, SE-41296 Gothenburg, Sweden. EM martin.andersson@chalmers.se OI Cardenas, Marite/0000-0003-0392-3540 FU Swedish research council FORMAS [2012-771]; Swedish research council (VR-M) [2012-2849]; Swedish Research Council [2013-4171, 2014-03981, 2015-06139] FX S.I. and M.A. thank the Swedish research council FORMAS (2012-771). K.H. thanks the Swedish research council (VR-M, 2012-2849). M.C. and T.K.L. thank the Swedish Research Council (2013-4171). M.C. and K.L.B. thank the Swedish Research Council (2014-03981). F.H. thanks the Swedish Research Council (2015-06139). NR 33 TC 0 Z9 0 U1 28 U2 28 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2017 VL 17 IS 1 BP 476 EP 485 DI 10.1021/acs.nanolett.6b04493 PG 10 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EH8QE UT WOS:000392036600067 PM 28073257 ER PT J AU Chen, DY Chen, ZH He, Q Clarkson, JD Serrao, CR Yadav, AK Nowakowski, ME Fan, Z You, L Gao, XS Zeng, DC Chen, L Borisevich, AY Salahucldin, S Liu, JM Bokor, J AF Chen, Deyang Chen, Zuhuang He, Qian Clarkson, James D. Serrao, Claudy R. Yadav, Ajay K. Nowakowski, Mark E. Fan, Zhen You, Long Gao, Xingsen Zeng, Dechang Chen, Lang Borisevich, Albina Y. Salahucldin, Sayeef Liu, Jun-Ming Bokor, Jeffrey TI Interface Engineering of Domain Structures in BiFeO3 Thin Films SO NANO LETTERS LA English DT Article DE BiFeO3; multiferroic; depolarization field; domain wall; exchange bias; superlattices ID OXIDE INTERFACES; ROOM-TEMPERATURE; NANOSCALE CONTROL; ELECTRIC-FIELD; FERROELECTRICITY; HETEROSTRUCTURES; FERROMAGNETISM; SUPERLATTICES; ENHANCEMENT; PHYSICS AB A wealth of fascinating phenomena have been discovered at the BiFeO3 domain walls, examples such as domain wall conductivity, photovoltaic effects, and magneto electric coupling. Thus, the ability to precisely control the domain structures and accurately study their switching behaviors is critical to realize the next generation of novel devices based on domain wall functionalities. In this work, the introduction of a dielectric layer leads to the tunability of the depolarization field both in the multilayers and superlattices, which provides a novel approach to control the domain patterns of BiFeO3 films. Moreover, we are able to study the switching behavior of the first time obtained periodic 109 degrees stripe domains with a thick bottom electrode. Besides, the precise controlling of pure 71 degrees and 109 degrees periodic stripe domain walls enable us to make a clear demonstration that the exchange bias in the ferromagnet/BiFeO3 system originates from 109 degrees domain walls. Our findings provide future directions to study the room temperature electric field control of exchange bias and open a new pathway to explore the room temperature multiferroic vortices in the BiFeO3 system. C1 [Chen, Deyang; Fan, Zhen; Gao, Xingsen; Liu, Jun-Ming] South China Normal Univ, Inst Adv Mat, Guangzhou 510006, Guangdong, Peoples R China. [Chen, Deyang; Fan, Zhen; Gao, Xingsen; Liu, Jun-Ming] South China Normal Univ, Guangdong Prov Key Lab Quantum Engn & Quantum Mat, Guangzhou 510006, Guangdong, Peoples R China. [Chen, Deyang; Chen, Zuhuang; Clarkson, James D.; Yadav, Ajay K.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Chen, Deyang; Zeng, Dechang] South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China. [He, Qian; Borisevich, Albina Y.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [You, Long] Huazhong Univ Sci & Technol, Sch Opt & Elect Informat, Wuhan 430074, Peoples R China. [Chen, Lang] South Univ Sci & Technol China, Dept Phys, Shenzhen 518055, Peoples R China. [Serrao, Claudy R.; Nowakowski, Mark E.; Salahucldin, Sayeef; Bokor, Jeffrey] Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA. [Liu, Jun-Ming] Nanjing Univ, Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China. [Liu, Jun-Ming] Nanjing Univ, Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China. Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. RP Chen, DY; Gao, XS (reprint author), South China Normal Univ, Inst Adv Mat, Guangzhou 510006, Guangdong, Peoples R China.; Chen, DY; Gao, XS (reprint author), South China Normal Univ, Guangdong Prov Key Lab Quantum Engn & Quantum Mat, Guangzhou 510006, Guangdong, Peoples R China.; Chen, DY (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.; Chen, DY; Zeng, DC (reprint author), South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China. EM dychen1987@gmail.com; xingsengao@scnu.edu.cn; medczeng@scut.edu.cn RI Chen, Zuhuang/E-7131-2011; CHEN, LANG/A-2251-2011; He, Qian/J-1277-2014; OI Chen, Zuhuang/0000-0003-1912-6490; Yadav, Ajay/0000-0001-5088-6506 FU National Key Research and Development Program of China [2016YFA0201002]; National Science Foundation (Nanosystems Engineering Research Center for Translational Applications of Nanoscale Multiferroic Systems) [EEC-1160504]; NSF Center for Energy Efficient Electronics Science (E3S) [ECCS-0939514]; U.S. Department of Energy (DOE) Office of Science, Office of Basic Energy Sciences (BES), Materials Science and Engineering Division; NSFC [51431006, 11474146, 61674062, 51602110]; Oversea Study Program of Guangzhou Elite Project (GEP); Project for Guangdong Province Universities and Colleges Pearl River Scholar Funded Scheme; Science and Technology Program of Guangzhou [2016201604030070] FX We sincerely thank Professor Ramamoorthy Ramesh for the fruitful discussions and suggestions. The work was supported by the National Key Research and Development Program of China (No. 2016YFA0201002), the National Science Foundation (Nanosystems Engineering Research Center for Translational Applications of Nanoscale Multiferroic Systems) under grant number EEC-1160504, and the NSF Center for Energy Efficient Electronics Science (E3S) under grant number ECCS-0939514. Electron microscopy work (Q.H. and A.Y.B.) was supported by the U.S. Department of Energy (DOE) Office of Science, Office of Basic Energy Sciences (BES), Materials Science and Engineering Division. This work was also supported by NSFC (Grant Nos. 51431006, 11474146, 61674062, 51602110). D.Y.C. acknowledges the scholarship from Oversea Study Program of Guangzhou Elite Project (GEP). X.S.G. acknowledges the Project for Guangdong Province Universities and Colleges Pearl River Scholar Funded Scheme (2014), and D.C.Z. acknowledges the support from Science and Technology Program of Guangzhou (2016201604030070). NR 39 TC 0 Z9 0 U1 44 U2 44 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2017 VL 17 IS 1 BP 486 EP 493 DI 10.1021/acs.nanolett.6b04512 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EH8QE UT WOS:000392036600068 PM 27935317 ER PT J AU Ye, R Zhao, J Yuan, B Liu, WC De Araujo, JR Faucher, FF Chang, M Deraedt, CV Toste, FD Somorjai, GA AF Ye, Rong Zhao, Jie Yuan, Bing Liu, Wen-Chi De Araujo, Joyce Rodrigues Faucher, Franco F. Chang, Matthew Deraedt, Christophe V. Toste, F. Dean Somorjai, Gabor A. TI New Insights into Aldol Reactions of Methyl Isocyanoacetate Catalyzed by Heterogenized Homogeneous Catalysts SO NANO LETTERS LA English DT Article DE Heterogenized homogeneous catalyst; aldol reaction; selectivity; support effect; mechanism; gold catalyst ID RAY CRYSTAL-STRUCTURES; ASYMMETRIC ALDOL; PINCER COMPLEXES; METAL NANOPARTICLES; MESOPOROUS SILICA; PALLADIUM COMPLEXES; GOLD NANOPARTICLES; BOND ACTIVATION; PCP-PINCER; PLATINUM(II) AB The Hayashi-Ito aldol reaction of methyl isocyanoacetate (MI) and benzaldehydes, a classic homogeneous Au(I)-catalyzed reaction, was studied with heterogenized homogeneous catalysts. Among dendrimer encapsulated nanoparticles (NPs) of Au, Pd, Rh, or Pt loaded in mesoporous supports and the homogeneous analogues, the Au NPs led to the highest yield and highest diastereoselectivity of products in toluene at room temperature. The Au catalyst was stable and was recycled for at least six runs without substantial deactivation. Moreover, larger pore sizes of the support and the use of a hydrophobic solvent led to a high selectivity for the trans diastereomer of the product. The activation energy is sensitive to neither the size of Au NPs nor the support. A linear Hammett plot was obtained with a positive slope, suggesting an increased electron density on the carbonyl carbon atom in the rate-limiting step. IR studies revealed a strong interaction between MI and the gold catalyst, supporting the proposed mechanism, in which rate-limiting step involves an electrophilic attack of the aldehyde on the enolate formed from the deprotonated MI. C1 [Ye, Rong; Zhao, Jie; Yuan, Bing; Liu, Wen-Chi; Faucher, Franco F.; Chang, Matthew; Deraedt, Christophe V.; Toste, F. Dean; Somorjai, Gabor A.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Ye, Rong; Liu, Wen-Chi; Somorjai, Gabor A.] Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. [Ye, Rong; Zhao, Jie; Deraedt, Christophe V.; Toste, F. Dean; Somorjai, Gabor A.] Lawrence Berkeley Natl Lab, Div Chem Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Liu, Wen-Chi; De Araujo, Joyce Rodrigues; Somorjai, Gabor A.] Lawrence Berkeley Natl Lab, Mat Sci Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [De Araujo, Joyce Rodrigues] Inst Nacl Metrol Qualidade & Tecnol, Div Metrol Mat, Av Nossa Senhora das Gracas 50, BR-25250020 Duque De Caxias, RJ, Brazil. RP Toste, FD; Somorjai, GA (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Somorjai, GA (reprint author), Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA.; Toste, FD; Somorjai, GA (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA.; Somorjai, GA (reprint author), Lawrence Berkeley Natl Lab, Mat Sci Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM fdtoste@berkeley.edu; somorjai@berkeley.edu OI Ye, Rong/0000-0002-4171-5964 FU Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geological and Biosciences of the US DOE [DEAC02-05CH11231]; CNPq [234217/2014-6] FX We acknowledge support from the Director, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geological and Biosciences of the US DOE under contract DEAC02-05CH11231. We thank Profs. A. Paul Alivisatos and Peidong Yang for the use of TEM. J.R.A. acknowledges CNPq for her fellowship 234217/2014-6. We acknowledge Dr. Aleksandr V. Zhukhovitskiy for proofreading and Dr. Miao Zhang for assistance on physisorption tests. NR 56 TC 0 Z9 0 U1 16 U2 16 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD JAN PY 2017 VL 17 IS 1 BP 584 EP 589 DI 10.1021/acs.nanolett.6b04827 PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EH8QE UT WOS:000392036600082 PM 27966991 ER PT J AU Zhang, HH Wang, WJ Mallapragada, S Travesset, A Vaknin, D AF Zhang, Honghu Wang, Wenjie Mallapragada, Surya Travesset, Alex Vaknin, David TI Macroscopic and tunable nanoparticle superlattices SO NANOSCALE LA English DT Article ID AQUEOUS BIPHASIC SYSTEMS; DNA-CAPPED NANOPARTICLES; GOLD NANOPARTICLES; POLY(ETHYLENE OXIDE); POLYETHYLENE-GLYCOL; CURVED SURFACES; POLYMER BRUSHES; 2-PHASE SYSTEMS; SALT; CRYSTALLIZATION AB We describe a robust method to assemble nanoparticles into highly ordered superlattices by inducing aqueous phase separation of neutral capping polymers. Here we demonstrate the approach with thiolated polyethylene-glycol-functionalized gold nanoparticles (PEG-AuNPs) in the presence of salts (for example, K2CO3) in solutions that spontaneously migrate to the liquid-vapor interface to form a Gibbs monolayer. We show that by increasing salt concentration, PEG-AuNP monolayers transform from two-dimensional (2D) gas-like to liquid-like phase and eventually, beyond a threshold concentration, to a highly ordered hexagonal structure, as characterized by surface sensitive synchrotron X-ray reflectivity and grazing incidence X-ray diffraction. Furthermore, the method allows control of the inplane packing in the crystalline phase by varying the K2CO3 and PEG-AuNPs concentrations and the length of PEG. Using polymer-brush theory, we argue that the assembly and crystallization is driven by the need to reduce surface tension between PEG and the salt solution. Our approach of taking advantage of the phase separation of PEG in salt solutions is general (i.e., can be used with any nanoparticles) leads to high-quality macroscopic and tunable crystals. Finally, we discuss how the method can also be applied to the design of orderly 3D structures. C1 [Zhang, Honghu; Mallapragada, Surya; Travesset, Alex; Vaknin, David] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. [Zhang, Honghu] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. [Wang, Wenjie] US DOE, Div Mat Sci & Engn, Ames Lab, Ames, IA 50011 USA. [Mallapragada, Surya] Iowa State Univ, Dept Chem & Biol Engn, Ames, IA 50011 USA. [Travesset, Alex; Vaknin, David] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. RP Vaknin, D (reprint author), Iowa State Univ, Ames Lab, Ames, IA 50011 USA.; Vaknin, D (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. FU U.S. Department of Energy (U.S. DOE), Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; U.S. DOE [DE-AC02-07CH11358, DE-AC02-06CH11357] FX We thank Ivan Kuzmenko at beamline 9ID-B, APS, Argonne National Laboratory for technical support with the liquid surface scattering measurements. We acknowledge Xiaobin Zuo at beamline 12ID-B, APS, Argonne National Laboratory for technical support in measuring bulk SAXS. H. Z. thanks Prof. Mufit Akinc (Ames Laboratory and Iowa State University) for useful discussions on the phase diagram. Research was supported by the U.S. Department of Energy (U.S. DOE), Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. Ames Laboratory is operated for the U.S. DOE by Iowa State University under Contract No. DE-AC02-07CH11358. Use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. DOE Office of Science by Argonne National Laboratory, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357. NR 51 TC 0 Z9 0 U1 11 U2 11 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2017 VL 9 IS 1 BP 164 EP 171 DI 10.1039/c6nr07136h PG 8 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EH4KE UT WOS:000391739300022 PM 27791213 ER PT J AU Li, LK Kim, J Jin, CH Ye, GJ Qiu, DY da Jornada, FH Shi, ZW Chen, L Zhang, ZC Yang, FY Watanabe, K Taniguchi, T Ren, W Louie, SG Chen, XH Zhang, YB Wang, F AF Li, Likai Kim, Jonghwan Jin, Chenhao Ye, Guo Jun Qiu, Diana Y. da Jornada, Felipe H. Shi, Zhiwen Chen, Long Zhang, Zuocheng Yang, Fangyuan Watanabe, Kenji Taniguchi, Takashi Ren, Wencai Louie, Steven G. Chen, Xian Hui Zhang, Yuanbo Wang, Feng TI Direct observation of the layer-dependent electronic structure in phosphorene SO NATURE NANOTECHNOLOGY LA English DT Article ID BLACK PHOSPHORUS; DIRAC FERMIONS; STOKES SHIFT; MOBILITY; GRAPHENE; CRYSTAL; EXCITON AB Phosphorene, a single atomic layer of black phosphorus, has recently emerged as a new two-dimensional (2D) material that holds promise for electronic and photonic technologies(1-5). Here we experimentally demonstrate that the electronic structure of few-layer phosphorene varies significantly with the number of layers, in good agreement with theoretical predictions. The interband optical transitions cover a wide, technologically important spectral range from the visible to the mid-infrared. In addition, we observe strong photoluminescence in few-layer phosphorene at energies that closely match the absorption edge, indicating that they are direct bandgap semiconductors. The strongly layer-dependent electronic structure of phosphorene, in combination with its high electrical mobility, gives it distinct advantages over other 2D materials in electronic and opto-electronic applications. C1 [Li, Likai; Zhang, Zuocheng; Yang, Fangyuan; Zhang, Yuanbo] Fudan Univ, State Key Lab Surface Phys, Shanghai 200433, Peoples R China. [Li, Likai; Zhang, Zuocheng; Yang, Fangyuan; Zhang, Yuanbo] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China. [Li, Likai; Ye, Guo Jun; Zhang, Zuocheng; Yang, Fangyuan; Chen, Xian Hui; Zhang, Yuanbo] Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China. [Kim, Jonghwan; Jin, Chenhao; Qiu, Diana Y.; da Jornada, Felipe H.; Shi, Zhiwen; Louie, Steven G.; Wang, Feng] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Ye, Guo Jun; Chen, Xian Hui] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China. [Ye, Guo Jun; Chen, Xian Hui] Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China. [Ye, Guo Jun; Chen, Xian Hui] Univ Sci & Technol China, Key Lab Strongly Coupled Quantum Matter Phys, Hefei 230026, Anhui, Peoples R China. [Qiu, Diana Y.; da Jornada, Felipe H.; Louie, Steven G.; Wang, Feng] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Chen, Long; Ren, Wencai] Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China. [Watanabe, Kenji; Taniguchi, Takashi] Natl Inst Mat Sci, Adv Mat Lab, 1-1 Namiki, Tsukuba, Ibaraki 3050044, Japan. [Wang, Feng] Univ Calif Berkeley, Berkeley & Lawrence Berkeley Natl Lab, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. RP Zhang, YB (reprint author), Fudan Univ, State Key Lab Surface Phys, Shanghai 200433, Peoples R China.; Zhang, YB (reprint author), Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China.; Chen, XH; Zhang, YB (reprint author), Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China.; Louie, SG; Wang, F (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.; Chen, XH (reprint author), Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China.; Chen, XH (reprint author), Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China.; Chen, XH (reprint author), Univ Sci & Technol China, Key Lab Strongly Coupled Quantum Matter Phys, Hefei 230026, Anhui, Peoples R China.; Louie, SG; Wang, F (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Wang, F (reprint author), Univ Calif Berkeley, Berkeley & Lawrence Berkeley Natl Lab, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. EM sglouie@berkeley.edu; chenxh@ustc.edu.cn; zhyb@fudan.edu.cn; fengwang76@berkeley.edu RI Shi, Zhiwen/C-4945-2013 OI Shi, Zhiwen/0000-0002-3928-2960 FU NSF of China [11425415, 11421404, 11534010]; National Basic Research Program of China (973 Program) [2013CB921902, 2012CB922002]; National Science Foundation EFRI program [EFMA-1542741]; Samsung Global Research Outreach (GRO) Program; 'Strategic Priority Research Program' of the Chinese Academy of Sciences [XDB04040100]; Elemental Strategy Initiative conducted by the MEXT, Japan; JSPS [262480621, 25106006]; Theory of Materials Program at the Lawrence Berkeley National Laboratory through the Office of Basic Energy Sciences, US Department of Energy [DE-AC02-05CH11231]; National Science Foundation [DMR-1508412, ACI-1053575]; NSF Graduate Research Fellowship [DGE 1106400]; Office of Science of the US Department of Energy; Extreme Science and Engineering Discovery Environment (XSEDE) FX L.L., Z.Z., F.Y. and Y.Z. acknowledge support from the NSF of China (grant nos 11425415 and 11421404) and the National Basic Research Program of China (973 Program; grant no. 2013CB921902). J.K., C.J. and F.W. acknowledge support from National Science Foundation EFRI program (EFMA-1542741). L.L. and Y.Z. also acknowledge support from Samsung Global Research Outreach (GRO) Program. Part of the sample fabrication was conducted at Fudan Nano-fabrication Lab. G.Y and X.C. acknowledge support from the NSF of China (grant no. 11534010), the 'Strategic Priority Research Program' of the Chinese Academy of Sciences (grant no. XDB04040100) and the National Basic Research Program of China (973 Program; grant no. 2012CB922002). K.W. and T.T. acknowledge support from the Elemental Strategy Initiative conducted by the MEXT, Japan. T.T. also acknowledges support by a Grant-in-Aid for Scientific Research on Innovative Areas, 'Nano Informatics' (grant nos 262480621 and 25106006) from JSPS. D.Y.Q., F.H.d.J. and S.G.L. thank T. Cao and Z. Li for discussions. The theoretical studies were supported by the Theory of Materials Program at the Lawrence Berkeley National Laboratory through the Office of Basic Energy Sciences, US Department of Energy under Contract no. DE-AC02-05CH11231, which provided for the ab initio GW-BSE calculations, and by the National Science Foundation under Grant no. DMR-1508412, which provided for the DFT calculations and theoretical analyses of the interlayer interactions and substrate screening. D.Y.Q. acknowledges support from the NSF Graduate Research Fellowship Grant no. DGE 1106400. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the US Department of Energy, and the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant no. ACI-1053575. NR 31 TC 7 Z9 7 U1 73 U2 73 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1748-3387 EI 1748-3395 J9 NAT NANOTECHNOL JI Nat. Nanotechnol. PD JAN PY 2017 VL 12 IS 1 BP 21 EP 25 DI 10.1038/NNANO.2016.171 PG 5 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EH8SK UT WOS:000392042400008 PM 27643457 ER PT J AU Kurtz, S Haegel, N Sinton, R Margolis, R AF Kurtz, Sarah Haegel, Nancy Sinton, Ronald Margolis, Robert TI A new era for solar SO NATURE PHOTONICS LA English DT Editorial Material C1 [Kurtz, Sarah; Haegel, Nancy] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Sinton, Ronald] Sinton Instruments, Boulder, CO 80301 USA. [Margolis, Robert] Natl Renewable Energy Lab, Washington, DC 20024 USA. RP Kurtz, S (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM sarah.kurtz@nrel.gov; nancy.haegel@nrel.gov; ron@sintoninstruments.com; robert.margolis@nrel.gov NR 11 TC 0 Z9 0 U1 3 U2 3 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1749-4885 EI 1749-4893 J9 NAT PHOTONICS JI Nat. Photonics PD JAN PY 2017 VL 11 IS 1 BP 3 EP 5 PG 3 WC Optics; Physics, Applied SC Optics; Physics GA EH1IK UT WOS:000391518000002 ER PT J AU Reichhardt, CJO Reichhardt, C AF Reichhardt, C. J. Olson Reichhardt, C. TI COLLECTIVE MOTION Disorder in the wild SO NATURE PHYSICS LA English DT News Item C1 [Reichhardt, C. J. Olson; Reichhardt, C.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Reichhardt, CJO (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM cjrx@lanl.gov NR 10 TC 0 Z9 0 U1 4 U2 4 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1745-2473 EI 1745-2481 J9 NAT PHYS JI Nat. Phys. PD JAN PY 2017 VL 13 IS 1 BP 10 EP 11 PG 2 WC Physics, Multidisciplinary SC Physics GA EH8SV UT WOS:000392043500007 ER PT J AU Goldston, RJ AF Goldston, R. J. TI 2015 Nuclear Fusion Prize acceptance speech SO NUCLEAR FUSION LA English DT Editorial Material C1 [Goldston, R. J.] Princeton Univ, Princeton Plasma Phys Lab, Princeton, NJ 08540 USA. RP Goldston, RJ (reprint author), Princeton Univ, Princeton Plasma Phys Lab, Princeton, NJ 08540 USA. EM goldston@pppl.gov NR 0 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2017 VL 57 IS 1 AR 010203 DI 10.1088/1741-4326/aa509c PG 2 WC Physics, Fluids & Plasmas SC Physics GA EH0QM UT WOS:000391468800003 ER PT J AU Lincoln, D Stuver, A AF Lincoln, Don Stuver, Amber TI Gravitational waves and angular momentum Reply SO PHYSICS TEACHER LA English DT Letter C1 [Lincoln, Don] Fermilab Natl Accelerator Lab, Batavia, IL USA. [Stuver, Amber] LIGO Livingston Observ, Livingston, LA, US. NR 0 TC 0 Z9 0 U1 0 U2 0 PU AMER ASSN PHYSICS TEACHERS PI COLLEGE PK PA 5110 ROANOKE PLACE SUITE 101, COLLEGE PK, MD 20740 USA SN 0031-921X J9 PHYS TEACH JI Phys. Teach. PD JAN PY 2017 VL 55 IS 1 BP 5 EP 5 PG 1 WC Physics, Multidisciplinary SC Physics GA EH7YP UT WOS:000391988900021 ER PT J AU Paller, MH Kosnicki, E Prusha, BA Fletcher, DE Sefick, SA Feminella, JW AF Paller, Michael H. Kosnicki, Ely Prusha, Blair A. Fletcher, Dean E. Sefick, Stephen A. Feminella, Jack W. TI Development of an Index of Biotic Integrity for the Sand Hills Ecoregion of the Southeastern United States SO TRANSACTIONS OF THE AMERICAN FISHERIES SOCIETY LA English DT Article ID STREAM FISH COMMUNITIES; SPATIAL SCALES; WATER-QUALITY; ASSEMBLAGES; MACROINVERTEBRATES; DIVERSITY; USA; ASSESSMENTS; PERSPECTIVE; MACROPHYTES AB We developed an index of biotic integrity (IBI) for the Sand Hills ecoregion within the upper Coastal Plain of the southeastern United States. This ecoregion exhibits differences in species composition among river basins and possesses a relatively depauperate fish fauna that has been affected by faunal homogenization. We also investigated whether this IBI could be improved by adding benthic macroinvertebrate information. Data collected from 70 wadeable stream sites were used to calculate 45 fish assemblage metrics. Twelve metrics within the categories of species richness, species composition, habitat guild, trophic guild, tolerance level, alien/invasive species, and individual fish condition were retained after screening all metrics for sensitivity to disturbance, redundancy, and ecological content. Heterogeneity of species composition among basins led to a greater reliance on richness, indicator species, trophic guild, and habitat guild metrics rather than on more geographically variable species composition metrics. Characteristic headwater assemblages provided the basis for some metrics, and invader species metrics were included to address faunal homogenization. The Sand Hills IBI (SHIBI) was more accurate ecoregion-wide than IBIs that were developed for portions of the Sand Hills, correctly classifying about 60% of the disturbed sites compared with less than 30% for the other IBIs. However, the SHIBI was not highly responsive to gradients in site quality, as indicated by an R-2 of 0.30 between SHIBI scores and instream habitat quality scores. This R2 value was improved to 0.49 by supplementing the SHIBI with a benthic macroinvertebrate index (the Ephemeroptera, Plecoptera, and Trichoptera index). We conclude that ecoregion-wide IBIs should (1) be based on ecoregion-wide data that characterize responses to disturbance and natural habitat gradients, (2) maintain a substantial ecological basis by including several metric classes, and (3) include metrics that address faunal homogenization where disturbance has increased the dispersion of nonnative species and native generalist species. In addition, combining information from different assemblages can enhance IBI responsiveness to disturbance and improve performance. C1 [Paller, Michael H.] Savannah River Natl Lab, 227 Gateway Dr, Aiken, SC 29802 USA. [Kosnicki, Ely; Sefick, Stephen A.; Feminella, Jack W.] Auburn Univ, Dept Biol Sci, 331 Funchess Hall, Auburn, AL 36849 USA. [Prusha, Blair A.] Midwest Biodivers Inst, 5530 Olentangy River Rd, Columbus, OH 43235 USA. [Fletcher, Dean E.] Savannah River Ecol Lab, Aiken, SC 29802 USA. RP Paller, MH (reprint author), Savannah River Natl Lab, 227 Gateway Dr, Aiken, SC 29802 USA. EM michael.paller@srnl.doe.gov FU DOD through the Strategic Environmental Research and Development Program [RC-1694]; DOE [DE-AC09-798861048, DE-FC09-07SR22506] FX This research was supported by the DOD through the Strategic Environmental Research and Development Program under Project RC-1694. We are grateful to DOD natural resource managers in Fort Benning, Fort Bragg, and Fort Gordon, and we extend special thanks to Hugh Westbury, Charles Bryan, and Robert Drumm. The Savannah River National Laboratory is operated by Savannah River Nuclear Solutions, LLC, for the DOE under Contract DE-AC09-798861048. This work was also supported by the DOE under Award Number DE-FC09-07SR22506 to the University of Georgia Research Foundation. Appreciation is extended to Colby Farrow for assisting with field sampling and Bud Freeman for assisting with fish taxonomy. NR 68 TC 0 Z9 0 U1 13 U2 13 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 0002-8487 EI 1548-8659 J9 T AM FISH SOC JI Trans. Am. Fish. Soc. PY 2017 VL 146 IS 1 BP 112 EP 127 DI 10.1080/00028487.2016.1240104 PG 16 WC Fisheries SC Fisheries GA EH5ZG UT WOS:000391851200011 ER PT J AU Pingali, SV Urban, VS Heller, WT McGaughey, J O'Neill, H Foston, MB Li, H Wyman, CE Myles, DA Langan, P Ragauskas, A Davison, B Evans, BR AF Pingali, Sai Venkatesh Urban, Volker S. Heller, William T. McGaughey, Joseph O'Neill, Hugh Foston, Marcus B. Li, Hongjia Wyman, Charles E. Myles, Dean A. Langan, Paul Ragauskas, Arthur Davison, Brian Evans, Barbara R. TI Understanding Multiscale Structural Changes During Dilute Acid Pretreatment of Switchgrass and Poplar SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Switchgrass; Hybrid poplar; Dilute acid pretreatment; Small-angle neutron scattering; Wide angle X-ray diffraction; Lignin aggregation ID SMALL-ANGLE SCATTERING; X-RAY-SCATTERING; LIGNOCELLULOSIC BIOMASS; THERMOCHEMICAL PRETREATMENT; ENZYMATIC POLYMERIZATION; GRASS LIGNOCELLULOSE; CORN STOVER; CELL-WALLS; LIGNIN; CELLULOSE AB Biofuels produced from lignocellulosic biomas's hold great promise as a renewable alternative energy and fuel source. To realize a cost and energy efficient approach, a fundamental understanding of the deconstruction process is critically necessary to reduce biomass recalcitrance. Herein, the structural and morphological changes over multiple scales (5-6000 angstrom) in herbaceous (switchgrass) and woody (hybrid poplar) biomass during dilute sulfuric acid pretreatment were explored using neutron scattering and X-ray diffraction. Switchgrass undergoes a larger increase (20-84 angstrom) in the average diameter of the crystalline core of the elementary cellulose fibril than hybrid poplar (19-50 angstrom). Switchgrass initially forms lignin aggregates with an average size of 90 angstrom that coalesce to 200 angstrom, which is double that observed for hybrid poplar, 55-130 angstrom. Switchgrass shows a smooth-to-rough transition in the cell wall surface morphology unlike the diffuse-to smooth transition of hybrid poplar. Yet, switchgrass and hybrid poplar pretreated under the same experimental conditions result in pretreated switchgrass producing higher glucose yields (similar to 76 wt %) than pretreated hybrid poplar (similar to 60 wt %). This observation shows that other aspects like cellulose allomorph transitions, cellulose accessibility, cellular biopolymer spatial distribution, and enzyme-substrate interactions may be more critical in governing the enzymatic hydrolysis efficiency. C1 [Pingali, Sai Venkatesh; Urban, Volker S.; Heller, William T.; O'Neill, Hugh; Myles, Dean A.; Langan, Paul] Oak Ridge Natl Lab, Biol & Soft Matter Div, POB 2008, Oak Ridge, TN 37831 USA. [McGaughey, Joseph; Evans, Barbara R.] Oak Ridge Natl Lab, Div Chem Sci, POB 2008, Oak Ridge, TN 37831 USA. [Davison, Brian] Oak Ridge Natl Lab, Biosci Div, POB 2008, Oak Ridge, TN 37831 USA. [Foston, Marcus B.; Li, Hongjia; Wyman, Charles E.; Ragauskas, Arthur; Davison, Brian] Oak Ridge Natl Lab, BioEnergy Sci Ctr, POB 2008, Oak Ridge, TN 37831 USA. [Ragauskas, Arthur] Univ Tennessee, Dept Chem & Biomol Engn, 1512 Middle Dr,419 Dougherty Engn Bldg, Knoxville, TN 37996 USA. [Li, Hongjia; Wyman, Charles E.] Univ Calif Riverside, Bourns Coll Engn, Dept Chem & Environm Engn, 1084 Columbia Ave, Riverside, CA 92507 USA. [Li, Hongjia; Wyman, Charles E.] Univ Calif Riverside, Bourns Coll Engn, Ctr Environm Res & Technol CE CERT, 1084 Columbia Ave, Riverside, CA 92507 USA. [Foston, Marcus B.] Washington Univ, Dept Energy Environm & Chem Engn, One Brookings Dr, St Louis, MO 63130 USA. RP Pingali, SV; Urban, VS (reprint author), Oak Ridge Natl Lab, Biol & Soft Matter Div, POB 2008, Oak Ridge, TN 37831 USA.; Evans, BR (reprint author), Oak Ridge Natl Lab, Div Chem Sci, POB 2008, Oak Ridge, TN 37831 USA. EM pingalis@ornl.gov; urbanvs@ornl.gov; evansb@ornl.gov OI Heller, William/0000-0001-6456-2975 FU DOE Office of Science, Office of Biological and Environmental Rsearch; DOE Office of Science, Office of Biological and Environmental Research under the Genomic Science Program [FWP ERKP752] FX Switchgrass and hybrid poplar samples, cell wall compositional data, and enzymatic sugar yields were obtained through a collaborative agreement with the BioEnergy Science Center (BESC) funded by DOE Office of Science, Office of Biological and Environmental Rsearch and located at. the Oak Ridge National Laboratory, Oak Ridge, Tennessee. This research was funded by the DOE Office of Science, Office of Biological and Environmental Research under the Genomic Science Program (FWP ERKP752). Neutron scattering research conducted at the Bio-SANS instrument, a DOE Office of Science, Office of Biological and Environmental Research resource, used resources at the High Flux Isotope Reactor, a DOE Office of Science, Scientific User Facility operated by the Oak Ridge National Laboratory. NR 66 TC 0 Z9 0 U1 12 U2 12 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD JAN PY 2017 VL 5 IS 1 BP 426 EP 435 DI 10.1021/acssuschemeng.6b01803 PG 10 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA EG7RH UT WOS:000391246000048 ER PT J AU Sadeghifar, H Wells, T Le, RK Sadeghifar, F Yuan, JS Ragauskas, AJ AF Sadeghifar, Hasan Wells, Tyrone Le, Rosemary Khuu Sadeghifar, Fatemeh Yuan, Joshua S. Ragauskas, Arthur Jonas TI Fractionation of Organosolv Lignin Using Acetone:Water and Properties of the Obtained Fractions SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Lignin fractionation; Organosolv lignin; Antioxidant activity; Molecular weight; Acetone:water mixture ID KRAFT LIGNIN; ANTIOXIDANT ACTIVITY; SOLVENT-EXTRACTION; STRUCTURAL-CHARACTERIZATION; ALCELL(R) LIGNIN; CHEMISTRY AB Lignin fractions with different molecular weight were prepared using a simple and almost green method from switchgrass and pine organosolv lignin. Different proportions of acetone in water, ranging from 30 to 60%, were used for lignin fractionation. A higher concentration of acetone dissolved higher molecular weight fractions of the lignin. Fractionated organosolv lignin showed different molecular weight and functional groups. Higher molecular weight fractions exhibited more aliphatic and less phenolic OH than lower molecular weight fractions. Lower molecular weight fractions lead to more homogeneous structure compared to samples with a higher molecular weight. All fractions showed strong antioxidant activity. C1 [Sadeghifar, Hasan] Islamic Azad Univ, Sari Branch, Dept Wood & Paper Sci, POB 48161-19318, Sari, Iran. [Sadeghifar, Hasan; Wells, Tyrone; Le, Rosemary Khuu; Ragauskas, Arthur Jonas] Univ Tennessee, Dept Chem & Bimol Engn, 323-B Dougherty Engn Bldg, Knoxville, TN 37996 USA. [Ragauskas, Arthur Jonas] Univ Tennessee, Dept Forestry Wildlife & Fisheries, Ctr Renewable Carbon, 323-B Dougherty Engn Bldg, Knoxville, TN 37996 USA. [Sadeghifar, Fatemeh] North Carolina State Univ, Dept Biol Sci, Dan Allen St, Raleigh, NC 27695 USA. [Yuan, Joshua S.] Texas A&M Univ, Texas A&M Agrilife Synthet & Syst Biol Innovat Hu, College Stn, TX 77843 USA. [Ragauskas, Arthur Jonas] Oak Ridge Natl Lab, Biosci Div, Joint Inst Biol Sci, POB 2008, Oak Ridge, TN 37831 USA. RP Ragauskas, AJ (reprint author), Univ Tennessee, Dept Chem & Bimol Engn, 323-B Dougherty Engn Bldg, Knoxville, TN 37996 USA.; Ragauskas, AJ (reprint author), Univ Tennessee, Dept Forestry Wildlife & Fisheries, Ctr Renewable Carbon, 323-B Dougherty Engn Bldg, Knoxville, TN 37996 USA.; Ragauskas, AJ (reprint author), Oak Ridge Natl Lab, Biosci Div, Joint Inst Biol Sci, POB 2008, Oak Ridge, TN 37831 USA. EM aragausk@utk.edu FU U.S. DOE (Department of Energy), EERE (Energy Efficiency and Renewable Energy), BETO (Bioenergy Technology Office) [DE-EE0006112] FX The authors wish to acknowledge the support of the U.S. DOE (Department of Energy), EERE (Energy Efficiency and Renewable Energy), BETO (Bioenergy Technology Office) (grant no. DE-EE0006112). NR 36 TC 0 Z9 0 U1 9 U2 9 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD JAN PY 2017 VL 5 IS 1 BP 580 EP 587 DI 10.1021/acssuschemeng.6b01955 PG 8 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA EG7RH UT WOS:000391246000064 ER PT J AU Roberts, EJ Habas, SE Wang, L Ruddy, DA White, EA Baddour, FG Griffin, MB Schaidle, JA Malmstadt, N Brutchey, RL AF Roberts, Emily J. Habas, Susan E. Wang, Lu Ruddy, Daniel A. White, Erick A. Baddour, Frederick G. Griffin, Michael B. Schaidle, Joshua A. Malmstadt, Noah Brutchey, Richard L. TI High-Throughput Continuous Flow Synthesis of Nickel Nanoparticles for the Catalytic Hydrodeoxygenation of Guaiacol SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Nickel nanoparticles; Microreactor; Millifluidics; Ex-situ catalytic fast pyrolysis; Hydrodeoxygenation; Lignin model compound ID SCALABLE PRODUCTION; OXYGEN REDUCTION; DROPLET REACTORS; MODEL COMPOUNDS; PYROLYSIS OIL; SCALE-UP; METAL; DEOXYGENATION; CONVERSION; SYSTEMS AB The translation of batch chemistries to high throughput flow methods addresses scaling concerns associated with the implementation of colloidal nanoparticle (NP) catalysts for industrial processes. A literature procedure for the synthesis of Ni-NPs was adapted to a continuous millifluidic (mF) flow method, achieving yields >60%. Conversely, NPs prepared in a batch (B) reaction under conditions analogous to the continuous flow conditions gave only a 45% yield. Both mF- and B-Ni-NP catalysts were supported on SiO2 and compared to a Ni/SiO2 catalyst prepared by traditional incipient wetness (IW) impregnation for the hydrodeoxygenation (HDO) of guaiacol under ex situ catalytic fast pyrolysis conditions (350 degrees C, 0.5 MPa). Compared to the IW method, both colloidal NPs displayed increased morphological control and narrowed size distributions, and the NPs prepared by both methods showed similar size, shape, and crystallinity. The Ni-NP catalyst synthesized by the continuous flow method exhibited similar H-adsorption site densities, site-time yields, and selectivities toward deoxygenated products compared to the analogous batch-prepared catalyst, and it outperformed the BY catalyst with respect to higher selectivity to lower oxygen content products and a 31-fold decrease in deactivation rate. These results demonstrate the utility of synthesizing colloidal Ni-NP catalysts using flow methods that can produce >27 g/day of Ni-NPs (equivalent to >0.5 kg of 5 wt % Ni/SiO2), while maintaining the catalytic properties displayed by the batch equivalent. C1 [Roberts, Emily J.; Malmstadt, Noah; Brutchey, Richard L.] Univ Southern Calif, Dept Chem, 840 Downey Way, Los Angeles, CA 90089 USA. [Habas, Susan E.; Ruddy, Daniel A.; White, Erick A.; Baddour, Frederick G.; Griffin, Michael B.; Schaidle, Joshua A.] Natl Bioenergy Ctr, Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Wang, Lu; Malmstadt, Noah] Univ Southern Calif, Mork Family Dept Chem Engn & Mat Sci, 925 Bloom Walk, Los Angeles, CA 90089 USA. RP Malmstadt, N; Brutchey, RL (reprint author), Univ Southern Calif, Dept Chem, 840 Downey Way, Los Angeles, CA 90089 USA.; Habas, SE (reprint author), Natl Bioenergy Ctr, Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA.; Malmstadt, N (reprint author), Univ Southern Calif, Mork Family Dept Chem Engn & Mat Sci, 925 Bloom Walk, Los Angeles, CA 90089 USA. EM susan.habas@nrel.gov; malmstad@usc.edu; brutchey@usc.edu RI Roberts, Emily/E-3045-2017 OI Roberts, Emily/0000-0002-1747-6043 FU NSF [CMMI-1436872]; DOE Bioenergy Technologies Office [DE-AC36-08-GO28308] FX R.L.B and N.M. acknowledge NSF for supporting the synthetic chemistry and mF work under CMMI-1436872. The catalytic testing was supported by DOE Bioenergy Technologies Office under Contract No. DE-AC36-08-GO28308. The authors thank V. Witte (NREL) for assistance with catalytic testing and A. Starace (NREL) for assistance with TGA experiments. NR 47 TC 0 Z9 0 U1 16 U2 16 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD JAN PY 2017 VL 5 IS 1 BP 632 EP 639 DI 10.1021/acssuschemeng.6b02009 PG 8 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA EG7RH UT WOS:000391246000070 ER PT J AU Williams, CL Westover, TL Petkovic, LM Matthews, AC Stevens, DM Nelson, KR AF Williams, C. Luke Westover, Tyler L. Petkovic, Lucia M. Matthews, Austin C. Stevens, Daniel M. Nelson, Kelli R. TI Determining Thermal Transport Properties for Softwoods Under Pyrolysis Conditions SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Biomass; Conductivity; Diffusivity; Pyrolysis; Anisotropic ID LARGE WOOD PARTICLES; BIOMASS PYROLYSIS; CONDUCTIVITY; BIOFUELS; HEAT; COMBUSTION; FUELS; DIFFUSIVITY; FEEDSTOCKS; CONVERSION AB The thermal properties of biomass over a range of pyrolysis temperatures have been measured using a Transient Plane Source (TPS) instrument and a differential thermal analyzer (DTA). In this study, thermal property measurements were made on six softwoods: subalpine fir, Douglas fir, Engelmann spruce, loblolly pine, lodgepole pine, and ponderosa pine. Results from this method show that the average thermal conductivity for these softwoods decreases by almost a factor of 3, from 0.198 to 0.091 W/(m K), as the wood goes from ambient conditions to a pyrolysis temperature of 453 degrees C. Over the same temperature range the average thermal diffusivity increases from 0.313 to 0.427 mm(2)/s, and the specific heat decreases from 1.58 to 0.93 kJ/(kg K). Investigation of the anisotropic nature of heat transport through lignocellulosic biomass found that heat transport is generally three to four times faster along the grain of the wood than across the wood pores, and studies on the rate at which thermal conductivity and diffusivity change with temperature revealed only a slight increase over 50-300 degrees C. It has also been shown that the thermal conductivity of a material correlates strongly with the density throughout the pyrolysis regime. This correlation with density has been shown before for the moisture content of green wood but not through the range of material changes associated with pyrolysis. The direct measurement of these anisotropic thermal properties has the ability to enhance modeling of lignocellulosic biomass pyrolysis and provide new insight into heat transfer through a naturally occurring lignocellidosic material. C1 [Williams, C. Luke; Westover, Tyler L.; Petkovic, Lucia M.; Matthews, Austin C.; Stevens, Daniel M.; Nelson, Kelli R.] Idaho Natl Lab, 2525 Freemont Ave, Idaho Falls, ID 83415 USA. RP Williams, CL (reprint author), Idaho Natl Lab, 2525 Freemont Ave, Idaho Falls, ID 83415 USA. EM luke.williams@inl.gov FU U.S. Department of Energy under Department of Energy Idaho Operations Office [DE-AC07-05ID14517] FX This research was supported by the U.S. Department of Energy under Department of Energy Idaho Operations Office Contract No. DE-AC07-05ID14517. The U.S. Government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. Government purposes. NR 41 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD JAN PY 2017 VL 5 IS 1 BP 1019 EP 1025 DI 10.1021/acssuschemeng.6b02326 PG 7 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA EG7RH UT WOS:000391246000117 ER PT J AU Pecha, MB Garcia-Perez, M Foust, TD Ciesielski, PN AF Pecha, M. Brennan Garcia-Perez, Manuel Foust, Thomas D. Ciesielski, Peter N. TI Estimation of Heat Transfer Coefficients for Biomass Particles by Direct Numerical Simulation Using Microstructured Particle Models in the Laminar Regime SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Biomass; Pyrolysis; Heat transfer coefficient; Particle modeling; Direct numerical simulation ID FLUIDIZED-BED REACTOR; FAST PYROLYSIS; DEVOLATILIZATION; DISPERSION; MASS AB Direct numerical simulation of convective heat transfer from hot gas to isolated biomass particle models with realistic morphology and explicit microstructure was performed over a range of conditions in the laminar regime. Steady-state results demonstrated that convective interfacial heat transfer is dependent on the wood species. The computed heat transfer coefficients were shown to vary between the pine and aspen models by nearly 20%. These differences are attributed to the species-specific variations in the exterior surface morphology of the biomass particles. We also quantify variations in heat transfer experienced by the particle when positioned in different orientations with respect to the direction of Fluid flow. These results are compared to previously reported heat transfer coefficient correlations in the range of 0.1 < Pr < 1.5 and 10 < Re < 500. Comparison of these simulation results to correlations commonly used in the literature (Gunn, Ranz-Marshall, and Bird-Stewart-Lightfoot) shows that the Ranz-Marshall (sphere) correlation gave the closest h values to our steady-state simulations for both wood species, though no existing correlation was within 20% of both species at all conditions studied. In general, this work exemplifies the fact that all biomass feedstocks are not created equal, and that their species-specific characteristics must be appreciated in order to facilitate accurate simulations of conversion processes. C1 [Pecha, M. Brennan; Foust, Thomas D.; Ciesielski, Peter N.] Natl Renewable Energy Lab, Biosci Ctr, 1503 Denver W Pkwy, Golden, CO 80401 USA. [Pecha, M. Brennan; Garcia-Perez, Manuel] Washington State Univ, Dept Biol Syst Engn, LJ Smith Hall,1935 E Grimes Way, Pullman, WA 99164 USA. RP Ciesielski, PN (reprint author), Natl Renewable Energy Lab, Biosci Ctr, 1503 Denver W Pkwy, Golden, CO 80401 USA. EM Peter.Ciesielski@nrel.gov FU Computational Pyrolysis Consortium (CPC) - Bioenergy Technologies Office (BETO) of the U.S. Department of Energy; National Science Foundation [CBET-1434073, CBET-1150430] FX Support for this work was provided by the Computational Pyrolysis Consortium (CPC) funded by the Bioenergy Technologies Office (BETO) of the U.S. Department of Energy. M.B.P. and M.G.-P. also acknowledge funding from the National Science Foundation (CBET-1434073, CAREER CBET-1150430). NR 32 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD JAN PY 2017 VL 5 IS 1 BP 1046 EP 1053 DI 10.1021/acssuschemeng.6b02341 PG 8 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA EG7RH UT WOS:000391246000120 ER PT J AU Zheng, XY Zhang, X Schocker, NS Renslow, RS Orton, DJ Khamsi, J Ashmus, RA Almeida, IC Tang, KQ Costello, CE Smith, RD Michael, K Baker, ES AF Zheng, Xueyun Zhang, Xing Schocker, Nathaniel S. Renslow, Ryan S. Orton, Daniel J. Khamsi, Jamal Ashmus, Roger A. Almeida, Igor C. Tang, Keqi Costello, Catherine E. Smith, Richard D. Michael, Katja Baker, Erin S. TI Enhancing glycan isomer separations with metal ions and positive and negative polarity ion mobility spectrometry-mass spectrometry analyses SO ANALYTICAL AND BIOANALYTICAL CHEMISTRY LA English DT Article DE Ion mobility spectrometry; Mass spectrometry; Glycans; O-Glycans; Isomers ID ALPHA-GALACTOSYL ANTIBODIES; COLLISION CROSS-SECTIONS; CHRONIC CHAGAS-DISEASE; TRYPANOSOMA-CRUZI; GLYCOSYLATION; DENSITY; OLIGOSACCHARIDES; TRYPOMASTIGOTES; GLYCOMICS; MECHANISM AB Glycomics has become an increasingly important field of research since glycans play critical roles in biology processes ranging from molecular recognition and signaling to cellular communication. Glycans often conjugate with other biomolecules, such as proteins and lipids, and alter their properties and functions, so glycan characterization is essential for understanding the effects they have on cellular systems. However, the analysis of glycans is extremely difficult due to their complexity and structural diversity (i.e., the number and identity of monomer units, and configuration of their glycosidic linkages and connectivities). In this work, we coupled ion mobility spectrometry with mass spectrometry (IMS-MS) to characterize glycan standards and biologically important isomers of synthetic alpha Gal-containing O-glycans including glycotopes of the protozoan parasite Trypanosoma cruzi, which is the causative agent of Chagas disease. IMS-MS results showed significant differences for the glycan structural isomers when analyzed in positive and negative polarity and complexed with different metal cations. These results suggest that specific metal ions or ion polarities could be used to target and baseline separate glycan isomers of interest with IMS-MS. C1 [Zheng, Xueyun; Renslow, Ryan S.; Orton, Daniel J.; Tang, Keqi; Smith, Richard D.; Baker, Erin S.] Pacific Northwest Natl Lab, Earth & Biol Sci Directorate, 902 Battelle Blvd,POB 999,MSIN K8-98, Richland, WA 99352 USA. [Zhang, Xing] Univ Colorado, Skaggs Sch Pharm & Pharmaceut Sci, Anschutz Med Campus,1380 Lawrence St, Denver, CO 80204 USA. [Schocker, Nathaniel S.; Khamsi, Jamal; Ashmus, Roger A.; Michael, Katja] Univ Texas El Paso, Dept Chem, 500 West Univ Ave, El Paso, TX 79968 USA. [Schocker, Nathaniel S.; Khamsi, Jamal; Ashmus, Roger A.; Michael, Katja] Univ Texas El Paso, Border Biomed Res Ctr, 500 West Univ Ave, El Paso, TX 79968 USA. [Almeida, Igor C.] Univ Texas El Paso, Dept Biol Sci, 500 West Univ Ave, El Paso, TX 79968 USA. [Almeida, Igor C.] Univ Texas El Paso, Border Biomed Res Ctr, 500 West Univ Ave, El Paso, TX 79968 USA. [Costello, Catherine E.] Boston Univ, Sch Med, Ctr Biomed Mass Spectrometry, 670 Albany St, Boston, MA 02118 USA. RP Baker, ES (reprint author), Pacific Northwest Natl Lab, Earth & Biol Sci Directorate, 902 Battelle Blvd,POB 999,MSIN K8-98, Richland, WA 99352 USA.; Michael, K (reprint author), Univ Texas El Paso, Dept Chem, 500 West Univ Ave, El Paso, TX 79968 USA.; Michael, K (reprint author), Univ Texas El Paso, Border Biomed Res Ctr, 500 West Univ Ave, El Paso, TX 79968 USA. EM kmichael@utep.edu; erin.baker@pnnl.gov RI Smith, Richard/J-3664-2012; OI Smith, Richard/0000-0002-2381-2349; Zheng, Xueyun/0000-0001-9782-4521 FU National Institute of Environmental Health Sciences of the NIH [R01ES022190]; NIH [R21CA199744, R21AI079618, R21AI115451]; Robert J. Kleberg Jr. and Helen C. Kleberg Foundation; Bridges to the Doctorate scholarship (NSF) [HRD-1139929]; Biomolecule Analysis Core Facility at UTEP, NIHMD [G12MD007592]; National Institute of General Medical Sciences [P41 GM103493, P41 GM104603]; Laboratory Directed Research and Development Program; Microbes in Transition (MinT) Initiative at Pacific Northwest National Laboratory; U.S. Department of Energy Office of Biological and Environmental Research Genome Sciences Program; DOE [DE-AC05-76RL01830] FX Portions of this research were supported by grants from the National Institute of Environmental Health Sciences of the NIH (R01ES022190) (ESB), NIH grant R21CA199744 (KT), NIH grants R21AI079618 and R21AI115451 (ICA and KM), Robert J. Kleberg Jr. and Helen C. Kleberg Foundation grant (ICA and KM), Bridges to the Doctorate scholarship (NSF grants HRD-1139929) (NSS), Biomolecule Analysis Core Facility at UTEP, NIHMD grant G12MD007592, National Institute of General Medical Sciences grants P41 GM103493 (RDS) and P41 GM104603 (CEC), the Laboratory Directed Research and Development Program, and the Microbes in Transition (MinT) Initiative at Pacific Northwest National Laboratory. This research utilized capabilities developed by the Pan-omics program (funded by the U.S. Department of Energy Office of Biological and Environmental Research Genome Sciences Program). This work was performed in the W. R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a DOE national scientific user facility at the Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for the DOE under contract DE-AC05-76RL01830. NR 63 TC 3 Z9 3 U1 7 U2 7 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 1618-2642 EI 1618-2650 J9 ANAL BIOANAL CHEM JI Anal. Bioanal. Chem. PD JAN PY 2017 VL 409 IS 2 BP 467 EP 476 DI 10.1007/s00216-016-9866-4 PG 10 WC Biochemical Research Methods; Chemistry, Analytical SC Biochemistry & Molecular Biology; Chemistry GA EG9FM UT WOS:000391364200010 PM 27604268 ER PT J AU Kirshenbaum, M AF Kirshenbaum, Marvin TI Optimized Energy Recovery SO ASHRAE JOURNAL LA English DT Article AB Heat recovery is a common approach to improving the energy efficiency for a wide spectrum of building types. For commercial and research facilities, this is often restricted to preheating and some limited precooling of outdoor air. Most buildings rely on some form of heat for temperature control throughout the year, and some tap into available waste heat sources to fulfill some or all of this need. Expanding the reach of available waste heat would provide significant enhancement to a building's energy efficiency. Beyond this, tapping into waste heat streams to provide primary building heating in cold climates can open up new avenues for additional energy conservation. C1 [Kirshenbaum, Marvin] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Kirshenbaum, M (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. FU U.S. Department of Energy, Office of Science [DE-AC02-06CH11357] FX This work was partially supported by the U.S. Department of Energy, Office of Science under contract DE-AC02-06CH11357. NR 3 TC 0 Z9 0 U1 1 U2 1 PU AMER SOC HEATING REFRIGERATING AIR-CONDITIONING ENG, INC, PI ATLANTA PA 1791 TULLIE CIRCLE NE, ATLANTA, GA 30329 USA SN 0001-2491 EI 1943-6637 J9 ASHRAE J JI ASHRAE J. PD JAN PY 2017 VL 59 IS 1 BP 30 EP 40 PG 11 WC Thermodynamics; Construction & Building Technology; Engineering, Mechanical SC Thermodynamics; Construction & Building Technology; Engineering GA EG9BN UT WOS:000391352100011 ER PT J AU Fan, L Jacobs, CB Rouleau, CM Eres, G AF Fan, Lisha Jacobs, Christopher B. Rouleau, Christopher M. Eres, Gyula TI Stabilizing Ir(001) Epitaxy on Yttria-Stabilized Zirconia Using a Thin Ir Seed Layer Grown by Pulsed Laser Deposition SO CRYSTAL GROWTH & DESIGN LA English DT Article ID DIAMOND NUCLEATION; FILMS; SURFACE; METALS; SUBSTRATE; IRIDIUM; SRTIO3; PLANE; TIO2; SI AB We demonstrate the reproducible epitaxial growth of 100 nm thick Ir(001) films on a heteroepitaxial stack consisting of 5 nm Ir and 100 nm yttria-stabilized zirconia (YSZ) grown on Si(001) substrates. It is shown that a 5 nm thick Ir layer grown by pulsed laser deposition in the same chamber as the YSZ film without breaking the vacuum is. the key to stabilizing Ir(001) epitaxial growth. Growth of the Ir seed layer with pure (001) orientation occurs only in a narrow growth temperature window from 550 to 750 degrees C, and the fraction of Ir(111) increases at substrate temperatures outside of this window. The Ir seed layer prevents exposure of the YSZ film to air during sample transfer and enables highly reproducible Ir(001) heteroepitaxy on YSZ buffered Si(001). In contrast, if Ir is grown;directly on a bare YSZ layer that was exposed to ambient conditions, the films are prone to change orientation to (111). These results reveal that preserving the chemical and structural purity of the YSZ surface is imperative for achieving Ir(001) epitaxy. The narrow range of the mosaic spread values from eight experiments demonstrates the high yield and high reproducibility of Ir(001) heteroepitaxy by this approach. The unproved Ir(001) epitaxial growth method is of great significance for integrating a variety of technologically materials such as diamond, graphene, and functional oxides on a Si platform. C1 [Eres, Gyula] Oak Ridge Natl Lab, Mat Sci & Technol Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Eres, G (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM eresg@ornl.gov RI Eres, Gyula/C-4656-2017 OI Eres, Gyula/0000-0003-2690-5214 FU Laboratory Directed Research and Development Program of Oak Ridge National Laboratory; U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX Research sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of Energy. Research by G.E. sponsored by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Part of this research was performed at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. NR 30 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1528-7483 EI 1528-7505 J9 CRYST GROWTH DES JI Cryst. Growth Des. PD JAN PY 2017 VL 17 IS 1 BP 89 EP 94 DI 10.1021/acs.cgd.6b01267 PG 6 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA EG9YI UT WOS:000391417300014 ER PT J AU Pareja-Rivera, C Cuellar-Cruz, M Esturau-Escofet, N Demitri, N Polentarutti, M Stojanoff, V Moreno, A AF Pareja-Rivera, Carina Cuellar-Cruz, Mayra Esturau-Escofet, Nuria Demitri, Nicola Polentarutti, Maurizio Stojanoff, Vivian Moreno, Abel TI Recent Advances in the Understanding of the Influence of Electric and Magnetic Fields on Protein Crystal Growth SO CRYSTAL GROWTH & DESIGN LA English DT Article ID WHITE LYSOZYME CRYSTALS; STRUCTURAL-CHARACTERIZATION; CRYSTALLIZATION; CRYSTALLOGRAPHY; NUCLEATION; QUALITY; DEVICE; ORIENTATION; IMPROVEMENT; REFINEMENT AB In this contribution we use nonconventional methods that help to increase the success rate of a protein crystal growth, and consequently of structural projects using Xray diffraction techniques. In order to achieve this purpose, this contribution presents new approaches involving more sophisticated techniques of protein crystallization, not just for growing protein crystals of different sizes by using electric fields, but also for controlling crystal size and orientation. This latter was possible through the use of magnetic fields that allow to obtain protein crystals suitable for both high-resolution X-ray and neutron diffraction crystallography where big crystals are required. This contribution discusses some pros, cons and realities of the role of electromagnetic fields in protein crystallization research, and their effect on protein crystal contacts. Additionally, we discuss the importance of room and low temperatures during data collection. Finally, we also discuss the effect of applying a rather strong magnetic field of 16.5 T, for shorts and long periods of time, on protein crystal growth, and on the 3D structure of two model proteins. C1 [Pareja-Rivera, Carina; Esturau-Escofet, Nuria; Moreno, Abel] Univ Nacl Autonoma Mexico, Inst Quim, Ave Univ 3000,Ciudad Univ, Mexico City 04510, DF, Mexico. [Cuellar-Cruz, Mayra] Univ Guanajuato, Dept Biol, Div Ciencias Nat & Exactas, Campus Guanajuato,Noria Alta S-N, Guanajuato 36050, Guanajuato, Mexico. [Demitri, Nicola; Polentarutti, Maurizio] Elettra Sincrotrone Trieste, SS 14 Km 163-5 Area Sci Pk, I-34149 Basovizza Trieste, Italy. [Stojanoff, Vivian] NSLS Brookhaven Natl Lab, Upton, NY 11973 USA. RP Moreno, A (reprint author), Univ Nacl Autonoma Mexico, Inst Quim, Ave Univ 3000,Ciudad Univ, Mexico City 04510, DF, Mexico. EM carcamo@unam.mx FU NSLSII scientist under NIGMS [P41GM103393, P41 GM111244-01]; DOE [DE-AC02-76SF00515, DE-SC0012704]; CONACYT Mexico [576597, 0224747]; DGAPA UNAM [IT200215]; UNAM; XRD1-Hard X-ray Diffraction Beamline; Structural Biology Laboratory of the Elettra Synchrotron, in Italy FX The authors (M.C.C. and A.M.) acknowledge the XRD1-Hard X-ray Diffraction Beamline and Structural Biology Laboratory of the Elettra Synchrotron, in Italy for the support and beamtime awarded to collect data from the different protein crystals at room temperature. Research reported herein was performed in part at the BL 14-1 at the SSRL and supported by NSLSII scientist under NIGMS contracts P41GM103393 and P41 GM111244-01 and DOE contracts DE-AC02-76SF00515 and DE-SC0012704. One of the authors (A.M.) acknowledges to Prof. Dr. Antonio Romero-Garrido from the CIB-C.S.I.C. Madrid (Spain) for the crystallographic support in solving the 3D structures, and data analyses during the intership of Carina Pareja-Rivera sponsored by CONACYT Mexico (Scholarship holder No. 576597). The same author (A.M.) thanks to DGAPA UNAM for the support of the project No. IT200215. The authors acknowledge to Ms. Antonia Sanchez-Marin for the English style correction of this manuscript. This study made use of UNAM's NMR lab: LURMN at IQ-UNAM, which is funded by CONACYT Mexico (Project: 0224747), and UNAM. NR 54 TC 0 Z9 0 U1 5 U2 5 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1528-7483 EI 1528-7505 J9 CRYST GROWTH DES JI Cryst. Growth Des. PD JAN PY 2017 VL 17 IS 1 BP 135 EP 145 DI 10.1021/acs.cgd.6b01362 PG 11 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA EG9YI UT WOS:000391417300020 ER PT J AU Chen, J Ibrahim, M Kumar, R AF Chen, Jun Ibrahim, Mariam Kumar, Ratnesh TI Quantification of Secrecy in Partially Observed Stochastic Discrete Event Systems SO IEEE TRANSACTIONS ON AUTOMATION SCIENCE AND ENGINEERING LA English DT Article DE Discrete event systems (DESs); Jensen-Shannon divergence (JSD); partial observability; secrecy quantification; stochastic systems ID MARKOV-CHAINS; DIAGNOSABILITY; OPACITY; VERIFICATION AB While cryptography is used to protect the content of information (e.g., a message) by making it undecipherable, behaviors (as opposed to information) may not be encrypted and may only be protected by partially or fully hiding through creation of ambiguity (by providing covers that generate indistinguishable observations from secrets). Having a cover together with partial observability does cause ambiguity about the system behaviors desired to be kept secret, yet some information about secrets may still be leaked due to statistical difference between the occurrence probabilities of the secrets and their covers. In this paper, we propose a Jensen-Shannon divergence (JSD)-based measure to quantify secrecy loss in systems modeled as partially observed stochastic discrete event systems, which quantifies the statistical difference between two distributions, one over the observations generated by secret and the other over those generated by cover. We further show that the proposed JSD measure for secrecy loss is equivalent to the mutual information between the distributions over possible observations and that over possible system status (secret versus cover). Since an adversary is likely to discriminate more if he/she observes for a longer period, our goal is to evaluate the worst case loss of secrecy as obtained in the limit over longer and longer observations. Computation for the proposed measure is also presented. Illustrative examples, including the one with side-channel attack, are provided to demonstrate the proposed computation approach. Note to Practitioners-Secrecy is the ability to hide private information. For communicated information, this can be done through encryption or access control. However, the same is not possible for system behaviors, and in contrast, cover is introduced for providing ambiguity. Quantifying the ability to hide secrets is a challenge. This paper provides a means to quantify this in terms of a type of distance measure between a secret and its cover. A computation of the same is also provided for partially observed stochastic discrete event systems and illustrated through a cache's side-channel secrecy loss example. C1 [Chen, Jun] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Ibrahim, Mariam; Kumar, Ratnesh] Iowa State Univ, Dept Elect & Comp Engn, Ames, IA 50011 USA. [Ibrahim, Mariam] German Jordanian Univ, Dept Mechatron Engn, Amman 11180, Jordan. RP Chen, J (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA. EM jun.chen@inl.gov; mariami@iastate.edu; rkumar@iastate.edu OI Chen, Jun/0000-0002-0934-8519 FU PNNL; John Deere through NSF-IUCRC, Security and Software Engineering Research Center; National Science Foundation [NSF-CCF-1331390, NSF-ECCS-1509420] FX This work was supported in part by PNNL and John Deere through NSF-IUCRC, Security and Software Engineering Research Center and in part by the National Science Foundation under Grant NSF-CCF-1331390 and Grant NSF-ECCS-1509420. NR 30 TC 0 Z9 0 U1 1 U2 1 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1545-5955 EI 1558-3783 J9 IEEE T AUTOM SCI ENG JI IEEE Trans. Autom. Sci. Eng. PD JAN PY 2017 VL 14 IS 1 BP 185 EP 195 DI 10.1109/TASE.2016.2604222 PG 11 WC Automation & Control Systems SC Automation & Control Systems GA EG9MJ UT WOS:000391382700017 ER PT J AU Oh, SY Lunderberg, JM Chateau, A Schneewind, O Missiakas, D AF Oh, So-Young Lunderberg, J. Mark Chateau, Alice Schneewind, Olaf Missiakas, Dominique TI Genes Required for Bacillus anthracis Secondary Cell Wall Polysaccharide Synthesis SO JOURNAL OF BACTERIOLOGY LA English DT Article DE Bacillus anthracis; S-layers; Wzy repeat polymerase; cell wall polysaccharide; envelope assembly ID S-LAYER PROTEINS; STAPHYLOCOCCUS-AUREUS; STREPTOCOCCUS-PNEUMONIAE; TEICHOIC-ACIDS; FUNCTIONAL-CHARACTERIZATION; VEGETATIVE GROWTH; CAPSULE LOCUS; CHAIN-LENGTH; ANTIGEN; BIOSYNTHESIS AB The secondary cell wall polysaccharide (SCWP) is thought to be essential for vegetative growth and surface (S)-layer assembly in Bacillus anthracis; however, the genetic determinants for the assembly of its trisaccharide repeat structure are not known. Here, we report that WpaA (BAS0847) and WpaB (BAS5274) share features with membrane proteins involved in the assembly of O-antigen lipopolysaccharide in Gram-negative bacteria and propose that WpaA and WpaB contribute to the assembly of the SCWP in B. anthracis. Vegetative forms of the B. anthracis wpaA mutant displayed increased lengths of cell chains, a cell separation defect that was attributed to mislocalization of the S-layer-associated murein hydrolases BslO, BslS, and BslT. The wpaB mutant was defective in vegetative replication during early logarithmic growth and formed smaller colonies. Deletion of both genes, wpaA and wpaB, did not yield viable bacilli, and when depleted of both wpaA and wpaB, B. anthracis could not maintain cell shape, support vegetative growth, or assemble SCWP. We propose that WpaA and WpaB fulfill overlapping glycosyltransferase functions of either polymerizing repeat units or transferring SCWP polymers to linkage units prior to LCP-mediated anchoring of the polysaccharide to peptidoglycan. IMPORTANCE The secondary cell wall polysaccharide (SCWP) is essential for Bacillus anthracis growth, cell shape, and division. SCWP is comprised of trisaccharide repeats (-> 4)-beta-ManNAc-(1 -> 4)-beta-GlcNAc-(1 -> 6)-alpha-GlcNAc-(1 ->) with alpha-Gal and beta-Gal substitutions; however, the genetic determinants and enzymes for SCWP synthesis are not known. Here, we identify WpaA and WpaB and report that depletion of these factors affects vegetative growth, cell shape, and S-layer assembly. We hypothesize that WpaA and WpaB are involved in the assembly of SCWP prior to transfer of this polymer onto peptidoglycan. C1 [Missiakas, Dominique] Argonne Natl Lab, Howard Taylor Ricketts Lab, Argonne, IL 60439 USA. Univ Chicago, Dept Microbiol, Chicago, IL USA. RP Missiakas, D (reprint author), Argonne Natl Lab, Howard Taylor Ricketts Lab, Argonne, IL 60439 USA. EM dmissiak@bsd.uchicago.edu FU National Institutes of Health (NIH) [GM07281]; NIH Ruth L. Kirschstein National Research Service award [1F30AI110036]; National Institute of Allergy and Infectious Diseases, Infectious Disease Branch [AI069227] FX J.M.L. is a trainee of the Medical Scientist Training Program at the University of Chicago, which is supported by a National Institutes of Health (NIH) training grant (grant GM07281), and a recipient of the NIH Ruth L. Kirschstein National Research Service award (number 1F30AI110036). This research was supported by grant AI069227 from the National Institute of Allergy and Infectious Diseases, Infectious Disease Branch (to O.S. and D.M.). NR 54 TC 0 Z9 0 U1 5 U2 5 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0021-9193 EI 1098-5530 J9 J BACTERIOL JI J. Bacteriol. PD JAN PY 2017 VL 199 IS 1 AR UNSP e00613 DI 10.1128/JB.00613-16 PG 17 WC Microbiology SC Microbiology GA EG8EH UT WOS:000391288200017 ER PT J AU Stock, AM Zhulin, IB AF Stock, Ann M. Zhulin, Igor B. TI Call for Original Research Papers for a Special Collection in Journal of Bacteriology: Two-Component Signal Transduction SO JOURNAL OF BACTERIOLOGY LA English DT Editorial Material DE gene regulation; sensory transduction processes; signal transduction; two-component regulatory systems C1 [Stock, Ann M.] Rutgers State Univ, Robert Wood Johnson Med Sch, Dept Biochem & Mol Biol, Piscataway, NJ 08854 USA. [Zhulin, Igor B.] Univ Tennessee, Dept Microbiol, Knoxville, TN 37996 USA. [Zhulin, Igor B.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37830 USA. RP Stock, AM (reprint author), Rutgers State Univ, Robert Wood Johnson Med Sch, Dept Biochem & Mol Biol, Piscataway, NJ 08854 USA.; Zhulin, IB (reprint author), Univ Tennessee, Dept Microbiol, Knoxville, TN 37996 USA.; Zhulin, IB (reprint author), Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37830 USA. EM stock@cabm.rutgers.edu; ijouline@utk.edu OI Zhulin, Igor/0000-0002-6708-5323 NR 0 TC 0 Z9 0 U1 4 U2 4 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0021-9193 EI 1098-5530 J9 J BACTERIOL JI J. Bacteriol. PD JAN PY 2017 VL 199 IS 2 AR UNSP e00748 DI 10.1128/JB.00748-16 PG 1 WC Microbiology SC Microbiology GA EG8EL UT WOS:000391288600001 ER PT J AU Lieberman, HR Bukhari, AS Caldwell, JA Wilson, MA Mahoney, CR Pasiakos, SM McClung, JP Smith, TJ AF Lieberman, Harris R. Bukhari, Asma S. Caldwell, John A. Wilson, Marques A. Mahoney, Caroline R. Pasiakos, Stefan M. McClung, James P. Smith, Tracey J. TI Two Days of Calorie Deprivation Induced by Underfeeding and Aerobic Exercise Degrades Mood and Lowers Interstitial Glucose but Does Not Impair Cognitive Function in Young Adults SO JOURNAL OF NUTRITION LA English DT Article DE fatigue; depression; vigilance; working memory; reasoning; POMS ID NEGATIVE-ENERGY BALANCE; SLEEP LOSS; SUSTAINED OPERATIONS; HYPOGLYCEMIA IMPAIRS; ENVIRONMENTAL-STRESS; GLYCEMIC THRESHOLDS; FOOD-DEPRIVATION; VISUAL VIGILANCE; BLOOD-GLUCOSE; PERFORMANCE AB Background: In studies assessing the effects of acute undernutrition on cognitive function, volunteers are sedentary and findings are equivocal, even though glucose concentrations fall substantially. However, military personnel and endurance athletes often are underfed when physical demands, and consequently energy expenditure, are substantial. Objective: The objective of this study was to determine whether 2 d of near-total calorie deprivation,combined with aerobic exercise degraded cognitive performance and-mood. Methods: A double-blind, placebo-controlled, crossover design was used. Twenty-three volunteers 117 men (mean +/- SD age: 20.5 +/- 0.7 y) and 6 women (mean +/- SD age: 23.3 +/- 1.4 y); mean +/- SD body mass index (in kg/m(2)): 25 +/- 3] participated for 68 h, including a 51-h inpatient phase:in a calorie-deprived or fully fed state during which behavioral testing was conducted and interstitial glucose was monitored continuously. Mood and cognitive performance, including psychomotor and visual vigilance, visual match-to-sample, repeated acquisition (motor learning), N-back (working memory); and grammatical reasoning, were repeatedly assessed. During each condition, individual daily energy intake and expenditure were controlled. During calorie deprivation, volunteers consumed 266 +/- 61 kcal/d; during full feeding, they consumed 3935 +/- 769 kcal/d. Participants engaged in identical exercise sessions for 4 h/d at 40-65% of peak volume of oxygen uptake attained. Results: Calorie deprivation did not affect any aspect of cognitive performance, but produced robust effects on mood measured-by the Profile of Mood States, including increased tension (P < 0.001), fatigue (P < 0.001), and total mood disturbance (from -0.80 +/- 5.1 to 20.1 +/- 6.1; P< 0.001), and decreased vigor (P= 0.002), as indicated by treatment x trial (time) effects on ANOVA. Interstitial glucose concentrations were lower during calorie deprivation than in the fully fed condition (P = 0.002, treatment X trial interaction) and declined to 61 mg/dL by the end of the treatment condition. Conclusion: In healthy young men and women, 2 d of severe calorie deprivation in combination with substantial aerobic exercise adversely affects multiple aspects of mood, but not cognition, in spite of substantial reductions in interstitial glucose concentrations. This trial was registered at clinicaltrials.gov as NCT01603550. C1 [Lieberman, Harris R.; Bukhari, Asma S.; Pasiakos, Stefan M.; McClung, James P.; Smith, Tracey J.] US Army Res Inst Environm Med, Mil Nutr Div, Natick, MA 01760 USA. [Caldwell, John A.; Wilson, Marques A.] Oak Ridge Associated Univ, Oak Ridge, TN USA. [Mahoney, Caroline R.] Natick Soldier Res Dev & Engn Ctr, Warfighter Sci Technol & Appl Res, Natick, MA USA. RP Lieberman, HR (reprint author), US Army Res Inst Environm Med, Mil Nutr Div, Natick, MA 01760 USA. EM harris.r.liebermanciv@mail.mil RI Pasiakos, Stefan/E-6295-2014 OI Pasiakos, Stefan/0000-0002-5378-5820 FU US Army Medical Research and Materiel Command FX This study was funded by the US Army Medical Research and Materiel Command. This is a free access article, distributed under terms (http://www.nutrition.org/publications/guidelines-and-policies/license/) that permit unrestricted noncommercial use, distribution, and reproduction in any medium, provided the original work is properly cited NR 46 TC 0 Z9 0 U1 7 U2 7 PU AMER SOC NUTRITION-ASN PI BETHESDA PA 9650 ROCKVILLE PIKE, BETHESDA, MD 20814 USA SN 0022-3166 EI 1541-6100 J9 J NUTR JI J. Nutr. PD JAN PY 2017 VL 147 IS 1 BP 110 EP 116 DI 10.3945/jn.116.238246 PG 7 WC Nutrition & Dietetics SC Nutrition & Dietetics GA EG9AT UT WOS:000391350100015 PM 27807037 ER PT J AU Narcowich, FJ Rowe, ST Ward, JD AF Narcowich, Francis J. Rowe, Stephen T. Ward, Joseph D. TI A NOVEL GALERKIN METHOD FOR SOLVING PDES ON THE SPHERE USING HIGHLY LOCALIZED KERNEL BASES SO MATHEMATICS OF COMPUTATION LA English DT Article DE Meshless kernel method; Galerkin; PDEs on the sphere ID SCATTERED DATA INTERPOLATION; SHALLOW-WATER EQUATIONS; RADIAL BASIS FUNCTIONS; APPROXIMATION; SPACES; MANIFOLDS; GRIDS AB The main goal of this paper is to introduce a novel meshless kernel Galerkin method for numerically solving partial differential equations on the sphere. Specifically, we will use this method to treat the partial differential equation for stationary heat conduction on S-2, in an inhomogeneous, anisotropic medium. The Galerkin method used to do this employs spatially well-localized, "small footprint", robust bases for the associated kernel space. The stiffness matrices arising in the problem have entries decaying exponentially fast away from the diagonal. Discretization is achieved by first zeroing out small entries, resulting in a sparse matrix, and then replacing the remaining entries by ones computed via a very efficient kernel quadrature formula for the sphere. Error estimates for the approximate Galerkin solution are also obtained. C1 [Narcowich, Francis J.; Rowe, Stephen T.; Ward, Joseph D.] Texas A&M Univ, Dept Math, College Stn, TX 77843 USA. [Rowe, Stephen T.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Narcowich, FJ (reprint author), Texas A&M Univ, Dept Math, College Stn, TX 77843 USA. EM fnarc@math.tamu.edu; srowe@math.tamu.edu; jward@math.tamu.edu FU National Science Foundation [DMS-1211566]; Sandia National Laboratories FX The research of the first author was supported by grant DMS-1211566 from the National Science Foundation.; The research of the second author was supported by grant DMS-1211566 from the National Science Foundation and Sandia National Laboratories.; The research of the third author was supported by grant DMS-1211566 from the National Science Foundation. NR 39 TC 0 Z9 0 U1 0 U2 0 PU AMER MATHEMATICAL SOC PI PROVIDENCE PA 201 CHARLES ST, PROVIDENCE, RI 02940-2213 USA SN 0025-5718 EI 1088-6842 J9 MATH COMPUT JI Math. Comput. PD JAN PY 2017 VL 86 IS 303 BP 197 EP 231 DI 10.1090/mcom/3097 PG 35 WC Mathematics, Applied SC Mathematics GA EH1RE UT WOS:000391543900007 ER PT J AU Gibson, JS Srinivasan, SG Baskes, MI Miller, RE Wilson, AK AF Gibson, J. S. Srinivasan, S. G. Baskes, M. I. Miller, R. E. Wilson, A. K. TI A multi-state modified embedded atom method potential for titanium SO MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING LA English DT Article DE titanium; embedded atom method (EAM); modified embedded atom method (MEAM); multi-state modified embedded atom method (MS-MEAM); density functional theory (DFT); hexagonal closed-packed (hcp) ID INTERATOMIC POTENTIALS; ATOMISTIC SIMULATIONS; METALS; IMPURITIES; ENERGIES; SURFACES; DEFECTS; SILICON; ALLOYS; MODEL AB The continuing search for broadly applicable, predictive, and unique potential functions led to the invention of the multi-state modified embedded atom method (MS-MEAM) (Baskes et al 2007 Phys. Rev. B 75 094113). MS-MEAM replaced almost all of the prior arbitrary choices of the MEAM electron densities, embedding energy, pair potential, and angular screening functions by using first-principles computations of energy/volume relationships for multiple reference crystal structures and transformation paths connecting those reference structures. This strategy reasonably captured diverse interactions between atoms with variable coordinations in a face-centered-cubic (fcc)-stable copper system. However, a straightforward application of the original MS-MEAM framework to model technologically useful hexagonal-close-packed (hcp) metals proved elusive. This work describes the development of an hcp-stable/fcc-metastable MS-MEAM to model titanium by introducing a new angular function within the background electron density description. This critical insight enables the titanium MS-MEAM potential to reproduce first principles computations of reference structures and transformation paths extremely well. Importantly, it predicts lattice and elastic constants, defect energetics, and dynamics of non-ideal hcp and liquid titanium in good agreement with first principles computations and corresponding experiments, and often better than the three well-known literature models used as a benchmark. The titanium MS-MEAM has been made available in the Knowledgebase of Interatomic Models (https://openkim.org/) (Tadmor et al 2011 JOM 63 17). C1 [Gibson, J. S.; Wilson, A. K.] Univ North Texas, Dept Chem, Denton, TX 76203 USA. [Gibson, J. S.; Wilson, A. K.] Univ North Texas, Ctr Adv Sci Comp & Modeling, Denton, TX 76203 USA. [Gibson, J. S.; Miller, R. E.] Carleton Univ, Dept Mech & Aerosp Engn, Ottawa, ON K1S 5B6, Canada. [Srinivasan, S. G.] Univ North Texas, Dept Mat Sci & Engn, Denton, TX 76203 USA. [Baskes, M. I.] Mississippi State Univ, Bagley Coll Engn, Mississippi State, MS 39762 USA. [Baskes, M. I.] Univ Calif San Diego, Dept Mech & Aerosp Engn, La Jolla, CA 92093 USA. [Baskes, M. I.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Wilson, A. K.] Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA. RP Gibson, JS (reprint author), Univ North Texas, Dept Chem, Denton, TX 76203 USA.; Gibson, JS (reprint author), Univ North Texas, Ctr Adv Sci Comp & Modeling, Denton, TX 76203 USA.; Gibson, JS (reprint author), Carleton Univ, Dept Mech & Aerosp Engn, Ottawa, ON K1S 5B6, Canada.; Srinivasan, SG (reprint author), Univ North Texas, Dept Mat Sci & Engn, Denton, TX 76203 USA.; Baskes, MI (reprint author), Mississippi State Univ, Bagley Coll Engn, Mississippi State, MS 39762 USA.; Baskes, MI (reprint author), Univ Calif San Diego, Dept Mech & Aerosp Engn, La Jolla, CA 92093 USA.; Baskes, MI (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM Joshua.Gibson@engilitycorp.com; Srinivasan.Srivilliputhur@unt.edu; baskes@bagley.msstate.edu FU Air Force Research Laboratory [FA8650-08-C-5226]; National Science Foundation [1435611]; NSERC FX We acknowledge financial support from the Air Force Research Laboratory (Contract No. FA8650-08-C-5226), National Science Foundation for support (DMREF Grant #1435611), and NSERC's Discovery Grants and Discovery Accelerator Programs. The calculations were done on the Stampede supercomputer at Texas Advanced Computing Cluster at UT Austin and Talon2 supercomputer at the UNT. Gibson thanks Dr Ryan S Elliot (University of Minnesota) for help with KIM implementation and Dr Dickel (Ted) Doyl (Mississippi State University) for assistance with LAMMPS. Srinivasan thanks Dr Sebastien Groh for helping him understand pyramidal slip systems in hcp metals. NR 39 TC 0 Z9 0 U1 10 U2 10 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0965-0393 EI 1361-651X J9 MODEL SIMUL MATER SC JI Model. Simul. Mater. Sci. Eng. PD JAN PY 2017 VL 25 IS 1 AR 015010 DI 10.1088/1361-651X/25/1/015010 PG 33 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA EH1LP UT WOS:000391528500002 ER PT J AU Stamenkovic, VR Strmcnik, D Lopes, PP Markovic, NM AF Stamenkovic, Vojislav R. Strmcnik, Dusan Lopes, Pietro P. Markovic, Nenad M. TI Energy and fuels from electrochemical interfaces SO NATURE MATERIALS LA English DT Review ID OXYGEN REDUCTION REACTION; HYDROGEN EVOLUTION REACTION; ANION-EXCHANGE MEMBRANES; SINGLE-CRYSTAL SURFACES; TRANSITION-METAL OXIDES; ACTIVE EDGE SITES; ELECTROCATALYTIC PROPERTIES; LITHIUM BATTERIES; ELECTROLYTIC HYDROGEN; ACIDIC ENVIRONMENTS AB Advances in electrocatalysis at solid-liquid interfaces are vital for driving the technological innovations that are needed to deliver reliable, affordable and environmentally friendly energy. Here, we highlight the key achievements in the development of new materials for efficient hydrogen and oxygen production in electrolysers and, in reverse, their use in fuel cells. A key issue addressed here is the degree to which the fundamental understanding of the synergy between covalent and non-covalent interactions can form the basis for any predictive ability in tailor-making real-world catalysts. Common descriptors such as the substrate-hydroxide binding energy and the interactions in the double layer between hydroxide-oxides and H---OH are found to control individual parts of the hydrogen and oxygen electrochemistry that govern the efficiency of water-based energy conversion and storage systems. Links between aqueous- and organic-based environments are also established, encouraging the 'fuel cell' and 'battery' communities to move forward together. C1 [Stamenkovic, Vojislav R.; Strmcnik, Dusan; Lopes, Pietro P.; Markovic, Nenad M.] Argonne Natl Lab, Div Mat Sci, 9700 South Cass Ave, Lemont, IL 60439 USA. RP Markovic, NM (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 South Cass Ave, Lemont, IL 60439 USA. EM nmmarkovic@anl.gov RI Lopes, Pietro/E-2724-2013 OI Lopes, Pietro/0000-0003-3211-470X FU US Department of Energy Office of Science laboratory [DE-AC02-06CH11357]; Joint Center of Energy Storage Research (JCESR), an Energy Innovation Hub - US Department of Energy; Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, the Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Program FX The research was conducted at Argonne National Laboratory, a US Department of Energy Office of Science laboratory, operated by UChicago Argonne, LLC, under contract no. DE-AC02-06CH11357. We acknowledge support from the Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, the Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Program and from the Joint Center of Energy Storage Research (JCESR), an Energy Innovation Hub funded by the US Department of Energy. NR 149 TC 2 Z9 2 U1 144 U2 144 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1476-1122 EI 1476-4660 J9 NAT MATER JI Nat. Mater. PD JAN PY 2017 VL 16 IS 1 BP 57 EP 69 DI 10.1038/NMAT4738 PG 13 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA EG8YL UT WOS:000391343300014 PM 27994237 ER PT J AU Montoya, JH Seitz, LC Chakthranont, P Vojvodic, A Jaramillo, TF Norskov, JK AF Montoya, Joseph H. Seitz, Linsey C. Chakthranont, Pongkarn Vojvodic, Aleksandra Jaramillo, Thomas F. Norskov, Jens K. TI Materials for solar fuels and chemicals SO NATURE MATERIALS LA English DT Review ID HYDROGEN EVOLUTION REACTION; ELECTROCHEMICAL CO2 REDUCTION; TRANSITION-METAL SURFACES; DENSITY-FUNCTIONAL THEORY; WATER-SPLITTING SYSTEMS; ACTIVE EDGE SITES; OXYGEN-EVOLUTION; CARBON-DIOXIDE; SEMICONDUCTING PHOTOELECTRODES; ELECTROCATALYTIC MATERIALS AB The conversion of sunlight into fuels and chemicals is an attractive prospect for the storage of renewable energy, and photoelectrocatalytic technologies represent a pathway by which solar fuels might be realized. However, there are numerous scientific challenges in developing these technologies. These include finding suitable materials for the absorption of incident photons, developing more efficient catalysts for both water splitting and the production of fuels, and understanding how interfaces between catalysts, photoabsorbers and electrolytes can be designed to minimize losses and resist degradation. In this Review, we highlight recent milestones in these areas and some key scientific challenges remaining between the current state of the art and a technology that can effectively convert sunlight into fuels and chemicals. C1 [Montoya, Joseph H.; Seitz, Linsey C.; Chakthranont, Pongkarn; Vojvodic, Aleksandra; Jaramillo, Thomas F.; Norskov, Jens K.] Stanford Univ, Dept Chem Engn, SUNCAT Ctr Interface Sci & Catalysis, Shriram Ctr, 443 Via Ortega, Stanford, CA 94305 USA. [Montoya, Joseph H.; Seitz, Linsey C.; Chakthranont, Pongkarn; Vojvodic, Aleksandra; Jaramillo, Thomas F.; Norskov, Jens K.] SLAC Natl Accelerator Lab, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. [Montoya, Joseph H.] Lawrence Berkeley Natl Lab, Energy Technol Area, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Seitz, Linsey C.] Karlsruhe Inst Technol, Inst Photon Sci & Synchrotron Radiat, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany. RP Norskov, JK (reprint author), Stanford Univ, Dept Chem Engn, SUNCAT Ctr Interface Sci & Catalysis, Shriram Ctr, 443 Via Ortega, Stanford, CA 94305 USA.; Norskov, JK (reprint author), SLAC Natl Accelerator Lab, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. EM norskov@stanford.edu FU US DOE, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences and Bio Sciences Division through the SUNCAT Center for Interface Science; Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub through the Office of Science of the US DOE [DE-SC0004993] FX The OER, ORR and HER work was supported by the US DOE, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences and Bio Sciences Division through the SUNCAT Center for Interface Science. The work on CO, reduction was supported by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the US DOE under Award Number DE-SC0004993. Helpful discussions and insights from Jakob Kibsgaard and Thomas Hellstern are also gratefully acknowledged. NR 152 TC 2 Z9 2 U1 111 U2 111 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1476-1122 EI 1476-4660 J9 NAT MATER JI Nat. Mater. PD JAN PY 2017 VL 16 IS 1 BP 70 EP 81 DI 10.1038/NMAT4778 PG 12 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA EG8YL UT WOS:000391343300015 ER PT J AU Wang, ZR Joshi, S Savel'ev, SE Jiang, H Midya, R Lin, P Hu, M Ge, N Strachan, JP Li, ZY Wu, Q Barne, M Li, GL Xin, HL Williams, RS Xia, QF Yang, JJ AF Wang, Zhongrui Joshi, Saumil Savel'ev, Sergey E. Jiang, Hao Midya, Rivu Lin, Peng Hu, Miao Ge, Ning Strachan, John Paul Li, Zhiyong Wu, Qing Barne, Mark Li, Geng-Lin Xin, Huolin L. Williams, R. Stanley Xia, Qiangfei Yang, J. Joshua TI Memristors with diffusive dynamics as synaptic emulators for neuromorphic computing SO NATURE MATERIALS LA English DT Article ID TIMING-DEPENDENT PLASTICITY; RESISTIVE SWITCHING MEMORY; OXIDE MEMRISTORS; ATOMIC SWITCH; SYNAPSES; DEVICE; CIRCUITS; NEURONS; SYSTEMS; ARRAY AB The accumulation and extrusion of Ca2+ in the pre- and postsynaptic compartments play a critical role in initiating plastic changes in biological synapses. To emulate this fundamental process in electronic devices, we developed diffusive Ag-in-oxide memristors with a temporal response during and after stimulation similar to that of the synaptic Ca2+ dynamics. In situ high-resolution transmission electron microscopy and nanoparticle dynamics simulations both demonstrate that Ag atoms disperse under electrical bias and regroup spontaneously under zero bias because of interfacial energy minimization, closely resembling synaptic influx and extrusion of Ca2+, respectively. The diffusive memristor and its dynamics enable a direct emulation of both short- and long-term plasticity of biological synapses, representing an advance in hardware implementation of neuromorphic functionalities. C1 [Wang, Zhongrui; Joshi, Saumil; Jiang, Hao; Midya, Rivu; Lin, Peng; Xia, Qiangfei; Yang, J. Joshua] Univ Massachusetts, Dept Elect & Comp Engn, Amherst, MA 01003 USA. [Savel'ev, Sergey E.] Univ Loughborough, Dept Phys, Loughborough LE11 3TU, Leics, England. [Hu, Miao; Ge, Ning; Strachan, John Paul; Li, Zhiyong; Williams, R. Stanley] Hewlett Packard Corp, 3500 Deer Creek Rd, Palo Alto, CA 94304 USA. [Wu, Qing; Barne, Mark] Air Force Res Lab, Informat Directorate, New York, NY 13441 USA. [Li, Geng-Lin] Univ Massachusetts, Dept Biol, Amherst, MA 01003 USA. [Xin, Huolin L.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Yang, JJ (reprint author), Univ Massachusetts, Dept Elect & Comp Engn, Amherst, MA 01003 USA. EM jjyang@umass.edu RI Savel'ev, Sergey/A-5876-2011; OI Savel'ev, Sergey/0000-0003-2771-230X; Li, Geng-Lin/0000-0001-7053-4284 FU US Air Force Research Laboratory (AFRL) [FA8750-15-2-0044]; Intelligence Advanced Research Projects Activity (IARPA) [2014-14080800008]; US Air Force Office for Scientific Research (AFOSR) [FA9550-12-1-0038]; National Science Foundation (NSF) [ECCS-1253073]; US DOE Office of Science Facility, at Brookhaven National Laboratory [DE-SC0012704] FX This work was supported in part by the US Air Force Research Laboratory (AFRL) (Grant No. FA8750-15-2-0044), the Intelligence Advanced Research Projects Activity (IARPA) (contract 2014-14080800008), US Air Force Office for Scientific Research (AFOSR) (Grant No. FA9550-12-1-0038), and the National Science Foundation (NSF) (ECCS-1253073). Any opinions, findings and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of AFRL. Part of the device fabrication was conducted in the clean room of the Center for Hierarchical Manufacturing (CHM), an NSF Nanoscale Science and Engineering Center (NSEC) located at the University of Massachusetts Amherst. The TEM work used resources of the Center for Functional Nanomaterials, which is a US DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704. The authors thank M. McLean for useful discussions on computing. NR 50 TC 8 Z9 8 U1 47 U2 47 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1476-1122 EI 1476-4660 J9 NAT MATER JI Nat. Mater. PD JAN PY 2017 VL 16 IS 1 BP 101 EP 108 DI 10.1038/NMAT4756 PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA EG8YL UT WOS:000391343300019 PM 27669052 ER PT J AU Han, BH Stoerzinger, KA Tileli, V Gamalski, AD Stach, EA Shao-Horn, Y AF Han, Binghong Stoerzinger, Kelsey A. Tileli, Vasiliki Gamalski, Andrew D. Stach, Eric A. Shao-Horn, Yang TI Nanoscale structural oscillations in perovskite oxides induced by oxygen evolution SO NATURE MATERIALS LA English DT Article ID RAY PHOTOELECTRON-SPECTROSCOPY; IN-SITU; ELECTRON-MICROSCOPY; WATER; SURFACE; ELECTROCATALYSIS; REDUCTION; CATALYSTS; PRINCIPLES; REACTIVITY AB Understanding the interaction between water and oxides is critical for many technological applications, including energy storage, surface wetting/self-cleaning, photocatalysis and sensors. Here, we report observations of strong structural oscillations of Ba0.5Sr0.5Co0.8Fe0.2O3-delta (BSCF) in the presence of both H2O vapour and electron irradiation using environmental transmission electron microscopy. These oscillations are related to the formation and collapse of gaseous bubbles. Electron energy-loss spectroscopy provides direct evidence of O-2 formation in these bubbles due to the incorporation of H2O into BSCF. SrCoO3-delta was found to exhibit small oscillations, while none were observed for La0.5Sr0.5CoO3-delta and LaCoO3. The structural oscillations of BSCF can be attributed to the fact that its oxygen 2p-band centre is close to the Fermi level, which leads to a low energy penalty for oxygen vacancy formation, high ion mobility, and high water uptake. This work provides surprising insights into the interaction between water and oxides under electron-beam irradiation. C1 [Han, Binghong; Stoerzinger, Kelsey A.; Shao-Horn, Yang] Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Tileli, Vasiliki] Ecole Polytech Fed Lausanne, Inst Mat, Stn 12, CH-1015 Lausanne, Switzerland. [Gamalski, Andrew D.; Stach, Eric A.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Shao-Horn, Yang] MIT, Dept Mech Engn, Cambridge, MA 02139 USA. RP Shao-Horn, Y (reprint author), Dept Mat Sci & Engn, Cambridge, MA 02139 USA.; Stach, EA (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.; Shao-Horn, Y (reprint author), MIT, Dept Mech Engn, Cambridge, MA 02139 USA. EM estach@bnl.gov; shaohorn@mit.edu RI Stach, Eric/D-8545-2011; OI Stach, Eric/0000-0002-3366-2153; Han, Binghong/0000-0002-2919-3235; Stoerzinger, Kelsey/0000-0002-3431-8290 FU MRSEC Program of the National Science Foundation [DMR-0819762]; Skoltech-MIT Center for Electrochemical Energy Storage; US Department of Energy, Office of Basic Energy Sciences [DE-SC0012704] FX This work was supported in part by the MRSEC Program of the National Science Foundation under award number DMR-0819762 and the Skoltech-MIT Center for Electrochemical Energy Storage. The ETEM/EELS experiments were carried out at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the US Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-SC0012704, which also supported A.D.G. and E.A.S. NR 49 TC 0 Z9 0 U1 51 U2 51 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1476-1122 EI 1476-4660 J9 NAT MATER JI Nat. Mater. PD JAN PY 2017 VL 16 IS 1 BP 121 EP 126 DI 10.1038/NMAT4764 PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA EG8YL UT WOS:000391343300022 PM 27698352 ER PT J AU Lobanov, AV Heaphy, SM Turanov, AA Gerashchenko, MV Pucciarelli, S Devaraj, RR Xie, F Petyuk, VA Smith, RD Klobutcher, LA Atkins, JF Miceli, C Hatfield, DL Baranov, PV Gladyshev, VN AF Lobanov, Alexei V. Heaphy, Stephen M. Turanov, Anton A. Gerashchenko, Maxim V. Pucciarelli, Sandra Devaraj, Raghul R. Xie, Fang Petyuk, Vladislav A. Smith, Richard D. Klobutcher, Lawrence A. Atkins, John F. Miceli, Cristina Hatfield, Dolph L. Baranov, Pavel V. Gladyshev, Vadim N. TI Position-dependent termination and widespread obligatory frameshifting in Euplotes translation SO NATURE STRUCTURAL & MOLECULAR BIOLOGY LA English DT Article ID CILIATE; DNA; SLIPPAGE; SCALE; YEAST; GENE; RNAS AB The ribosome can change its reading frame during translation in a process known as programmed ribosomal frameshifting. These rare events are supported by complex mRNA signals. However, we found that the ciliates Euplotes crassus and Euplotes focardii exhibit widespread frameshifting at stop codons. 47 different codons preceding stop signals resulted in either +1 or +2 frameshifts, and +1 frameshifting at AAA was the most frequent. The frameshifts showed unusual plasticity and rapid evolution, and had little influence on translation rates. The proximity of a stop codon to the 3' mRNA end, rather than its occurrence or sequence context, appeared to designate termination. Thus, a 'stop codon' is not a sufficient signal for translation termination, and the default function of stop codons in Euplotes is frameshifting, whereas termination is specific to certain mRNA positions and probably requires additional factors. C1 [Lobanov, Alexei V.; Turanov, Anton A.; Gerashchenko, Maxim V.; Gladyshev, Vadim N.] Brigham & Womens Hosp, Dept Med, Div Genet, 75 Francis St, Boston, MA 02115 USA. [Lobanov, Alexei V.; Turanov, Anton A.; Gerashchenko, Maxim V.; Gladyshev, Vadim N.] Harvard Med Sch, Boston, MA 02115 USA. [Heaphy, Stephen M.; Atkins, John F.; Baranov, Pavel V.] Univ Coll Cork, Sch Biochem & Cell Biol, Cork, Ireland. [Pucciarelli, Sandra; Devaraj, Raghul R.; Miceli, Cristina] Univ Camerino, Sch Biosci & Vet Med, Camerino, Italy. [Xie, Fang; Petyuk, Vladislav A.; Smith, Richard D.] Pacific Northwest Natl Lab, Biol Sci Div, Richland, WA USA. [Klobutcher, Lawrence A.] Univ Connecticut, Ctr Hlth, Dept Mol Biol & Biophys, Farmington, CT USA. [Hatfield, Dolph L.] NIH, Mol Biol Selenium Sect, Mouse Canc Genet Program, Ctr Canc Res, Bldg 10, Bethesda, MD 20892 USA. RP Gladyshev, VN (reprint author), Brigham & Womens Hosp, Dept Med, Div Genet, 75 Francis St, Boston, MA 02115 USA.; Gladyshev, VN (reprint author), Harvard Med Sch, Boston, MA 02115 USA.; Baranov, PV (reprint author), Univ Coll Cork, Sch Biochem & Cell Biol, Cork, Ireland. EM p.baranov@ucc.ie; vgladyshev@rics.bwh.harvard.edu RI Smith, Richard/J-3664-2012; OI Smith, Richard/0000-0002-2381-2349; Devaraj, Raghul Rajan/0000-0001-8319-0513; Atkins, John/0000-0001-7933-0165 FU NIH [GM061603, GM065402, GM103493]; Wellcome Trust [094423]; Science Foundation Ireland [12/IA/1335]; W.R. Wiley Environmental Molecular Science Laboratory - DOE at Pacific Northwest National Laboratory; DOE [DE-AC05-76RLO-1830]; Italian PNRA; COST action [BM1102] FX Supported by NIH GM061603 and GM065402 to V.N.G. S.M.H. and P.V.B. are supported by the grants from Wellcome Trust (094423) and Science Foundation Ireland (12/IA/1335). Portions of this research were also supported by NIH GM103493 and the W.R. Wiley Environmental Molecular Science Laboratory (sponsored by DOE and located at Pacific Northwest National Laboratory). Pacific Northwest National Laboratory is operated by the Battelle Memorial Institute under the DOE contract DE-AC05-76RLO-1830. C.M. acknowledges the Italian PNRA and the COST action BM1102 for supporting a part of this work. NR 24 TC 2 Z9 2 U1 3 U2 3 PU NATURE PUBLISHING GROUP PI NEW YORK PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA SN 1545-9993 EI 1545-9985 J9 NAT STRUCT MOL BIOL JI Nat. Struct. Mol. Biol. PD JAN PY 2017 VL 24 IS 1 BP 61 EP 68 DI 10.1038/nsmb.3330 PG 8 WC Biochemistry & Molecular Biology; Biophysics; Cell Biology SC Biochemistry & Molecular Biology; Biophysics; Cell Biology GA EG9AN UT WOS:000391349500013 PM 27870834 ER PT J AU Grossiord, C Sevanto, S Dawson, TE Adams, HD Collins, AD Dickman, LT Newman, BD Stockton, EA McDowell, NG AF Grossiord, Charlotte Sevanto, Sanna Dawson, Todd E. Adams, Henry D. Collins, Adam D. Dickman, Lee T. Newman, Brent D. Stockton, Elizabeth A. McDowell, Nate G. TI Warming combined with more extreme precipitation regimes modifies the water sources used by trees SO NEW PHYTOLOGIST LA English DT Article DE delta H-2; delta O-18; climate change; gas exchange; Juniperus monosperma; Pinus edulis; water extraction depth ID PINYON-JUNIPER WOODLAND; NORTHERN NEW-MEXICO; EXPERIMENTAL DROUGHT; SUMMER PRECIPITATION; SEMIARID WOODLAND; STABLE-ISOTOPES; PINUS-EDULIS; MORTALITY; FOREST; PLANTS AB The persistence of vegetation under climate change will depend on a plant's capacity to exploit water resources. We analyzed water source dynamics in pinon pine and juniper trees subjected to precipitation reduction, atmospheric warming, and to both simultaneously. Pinon and juniper exhibited different and opposite shifts in water uptake depth in response to experimental stress and background climate over 3 yr. During a dry summer, juniper responded to warming with a shift to shallow water sources, whereas pinon pine responded to precipitation reduction with a shift to deeper sources in autumn. In normal and wet summers, both species responded to precipitation reduction, but juniper increased deep water uptake and pinon increased shallow water uptake. Shifts in the utilization of water sources were associated with reduced stomatal conductance and photosynthesis, suggesting that belowground compensation in response to warming and water reduction did not alleviate stress impacts for gas exchange. We have demonstrated that predicted climate change could modify water sources of trees. Warming impairs juniper uptake of deep sources during extended dry periods. Precipitation reduction alters the uptake of shallow sources following extended droughts for pinon. Shifts in water sources may not compensate for climate change impacts on tree physiology. C1 [Grossiord, Charlotte; Sevanto, Sanna; Collins, Adam D.; Dickman, Lee T.; Newman, Brent D.; Stockton, Elizabeth A.; McDowell, Nate G.] Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. [Dawson, Todd E.] Univ Calif Berkeley, Ctr Stable Isotope Biogeochem, Berkeley, CA 94720 USA. [Dawson, Todd E.] Univ Calif Berkeley, Dept Integrat Biol, Berkeley, CA 94720 USA. [Adams, Henry D.] Oklahoma State Univ, Dept Plant Biol Ecol & Evolut, Stillwater, OK 74078 USA. RP Grossiord, C (reprint author), Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. EM cgrossiord@lanl.gov FU US Department of Energy, Office of Science, Biological and Environmental Research FX The Los Alamos Survival-Mortality Experiment (SUMO) is funded by the US Department of Energy, Office of Science, Biological and Environmental Research. We thank Heath Powers for technical help during the building of the site. We would like to thank the three anonymous reviewers for their pertinent comments. NR 66 TC 0 Z9 0 U1 24 U2 24 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0028-646X EI 1469-8137 J9 NEW PHYTOL JI New Phytol. PD JAN PY 2017 VL 213 IS 2 BP 584 EP 596 DI 10.1111/nph.14192 PG 13 WC Plant Sciences SC Plant Sciences GA EH0KH UT WOS:000391452300013 PM 27612306 ER PT J AU Fahrenkrog, AM Neves, LG Resende, MFR Vazquez, AI de los Campos, G Dervinis, C Sykes, R Davis, M Davenport, R Barbazuk, WB Kirst, M AF Fahrenkrog, Annette M. Neves, Leandro G. Resende, Marcio F. R., Jr. Vazquez, Ana I. de los Campos, Gustavo Dervinis, Christopher Sykes, Robert Davis, Mark Davenport, Ruth Barbazuk, William B. Kirst, Matias TI Genome-wide association study reveals putative regulators of bioenergy traits in Populus deltoides SO NEW PHYTOLOGIST LA English DT Article DE eastern cottonwood; exome resequencing; genome-wide association studies (GWAS); low-frequency single-nucleotide polymorphisms (SNPs); poplar; Populus deltoides ID SINGLE NUCLEOTIDE POLYMORPHISMS; DNA-SEQUENCING DATA; GENE-EXPRESSION; MISSING HERITABILITY; POPULATION-STRUCTURE; COMMON VARIANTS; WOOD PROPERTIES; COMPLEX TRAITS; DAIRY-CATTLE; TRICHOCARPA AB Genome-wide association studies (GWAS) have been used extensively to dissect the genetic regulation of complex traits in plants. These studies have focused largely on the analysis of common genetic variants despite the abundance of rare polymorphisms in several species, and their potential role in trait variation. Here, we conducted the first GWAS in Populus deltoides, a genetically diverse keystone forest species in North America and an important short rotation woody crop for the bioenergy industry. We searched for associations between eight growth and wood composition traits, and common and low-frequency single-nucleotide polymorphisms detected by targeted resequencing of 18 153 genes in a population of 391 unrelated individuals. To increase power to detect associations with low-frequency variants, multiple-marker association tests were used in combination with single-marker association tests. Significant associations were discovered for all phenotypes and are indicative that low-frequency polymorphisms contribute to phenotypic variance of several bioenergy traits. Our results suggest that both common and low-frequency variants need to be considered for a comprehensive understanding of the genetic regulation of complex traits, particularly in species that carry large numbers of rare polymorphisms. These polymorphisms may be critical for the development of specialized plant feedstocks for bioenergy. C1 [Fahrenkrog, Annette M.; Neves, Leandro G.; Resende, Marcio F. R., Jr.; Dervinis, Christopher; Kirst, Matias] Univ Florida, Sch Forest Resources & Conservat, POB 110410, Gainesville, FL 32611 USA. [Fahrenkrog, Annette M.; Neves, Leandro G.; Barbazuk, William B.; Kirst, Matias] Univ Florida, Plant Mol & Cellular Biol Grad Program, POB 110690, Gainesville, FL 32610 USA. [Resende, Marcio F. R., Jr.] Univ Florida, Genet & Genom Grad Program, POB 103610, Gainesville, FL 32610 USA. [Vazquez, Ana I.; de los Campos, Gustavo] Michigan State Univ, Dept Epidemiol & Biostat, 909 Fee Rd, E Lansing, MI 48824 USA. [de los Campos, Gustavo] Michigan State Univ, Dept Stat, 619 Red Cedar Rd, E Lansing, MI 48824 USA. [Sykes, Robert; Davis, Mark] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Davenport, Ruth; Barbazuk, William B.] Univ Florida, Dept Biol, POB 118525, Gainesville, FL 32611 USA. [Barbazuk, William B.; Kirst, Matias] Univ Florida, Genet Inst, POB 103610, Gainesville, FL 32611 USA. RP Kirst, M (reprint author), Univ Florida, Sch Forest Resources & Conservat, POB 110410, Gainesville, FL 32611 USA.; Kirst, M (reprint author), Univ Florida, Plant Mol & Cellular Biol Grad Program, POB 110690, Gainesville, FL 32610 USA.; Kirst, M (reprint author), Univ Florida, Genet Inst, POB 103610, Gainesville, FL 32611 USA. EM mkirst@ufl.edu OI davis, mark/0000-0003-4541-9852 FU US Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-FG02-05ER64114, DE-SC0003893]; US National Science Foundation Plant Genome Research Program [IOS-1444543]; NIH [R01GM09992] FX We acknowledge financial support from the US Department of Energy, Office of Science, Office of Biological and Environmental Research (grant awards nos DE-FG02-05ER64114 and DE-SC0003893) and the US National Science Foundation Plant Genome Research Program (grant IOS-1444543). G.d.l.C and A.I.V. acknowledge support from NIH grant R01GM09992. We acknowledge three anonymous reviewers for their helpful suggestions, all the staff and students from the Forest Genomics Laboratory at the University of Florida for the help with the data collection, and S. DiFazio and G. Tuskan for contributing sequences used in the construction of the hybrid P. trichocarpa/P. deltoides reference sequence. NR 67 TC 0 Z9 0 U1 11 U2 11 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0028-646X EI 1469-8137 J9 NEW PHYTOL JI New Phytol. PD JAN PY 2017 VL 213 IS 2 BP 799 EP 811 DI 10.1111/nph.14154 PG 13 WC Plant Sciences SC Plant Sciences GA EH0KH UT WOS:000391452300030 PM 27596807 ER PT J AU Goldston, RJ AF Goldston, R. J. TI 2015 Nuclear Fusion Prize acceptance speech SO NUCLEAR FUSION LA English DT Editorial Material C1 [Goldston, R. J.] Princeton Univ, Princeton Plasma Phys Lab, Princeton, NJ 08540 USA. RP Goldston, RJ (reprint author), Princeton Univ, Princeton Plasma Phys Lab, Princeton, NJ 08540 USA. EM goldston@pppl.gov FU DOE [DE-AC02-09CH11466] FX This work was supported by DOE Contract No. DE-AC02-09CH11466. NR 0 TC 0 Z9 0 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2017 VL 57 IS 1 AR 010203 DI 10.1088/1741-4326/aa509c PG 2 WC Physics, Fluids & Plasmas SC Physics GA EH2XJ UT WOS:000391631700001 ER PT J AU Ma, JY Sun, W Koteyeva, NK Voznesenskaya, E Stutz, SS Gandin, A Smith-Moritz, AM Heazlewood, JL Cousins, AB AF Ma, Jian-Ying Sun, Wei Koteyeva, Nuria K. Voznesenskaya, Elena Stutz, Samantha S. Gandin, Anthony Smith-Moritz, Andreia M. Heazlewood, Joshua L. Cousins, Asaph B. TI Influence of light and nitrogen on the photosynthetic efficiency in the C-4 plant Miscanthus x giganteus SO PHOTOSYNTHESIS RESEARCH LA English DT Article DE Carbon isotope discrimination; C-4 photosynthesis; Miscanthus; Nitrogen; Light ID CARBON-ISOTOPE DISCRIMINATION; BUNDLE-SHEATH LEAKINESS; FLAVERIA-BIDENTIS; ABSORPTION-SPECTROSCOPY; AMARANTHUS-CRUENTUS; CO2 ASSIMILATION; QUANTUM YIELD; LEAF ANATOMY; ZEA-MAYS; GROWTH AB There are numerous studies describing how growth conditions influence the efficiency of C-4 photosynthesis. However, it remains unclear how changes in the biochemical capacity versus leaf anatomy drives this acclimation. Therefore, the aim of this study was to determine how growth light and nitrogen availability influence leaf anatomy, biochemistry and the efficiency of the CO2 concentrating mechanism in Miscanthus x giganteus. There was an increase in the mesophyll cell wall surface area but not cell well thickness in the high-light (HL) compared to the low-light (LL) grown plants suggesting a higher mesophyll conductance in the HL plants, which also had greater photosynthetic capacity. Additionally, the HL plants had greater surface area and thickness of bundle-sheath cell walls compared to LL plants, suggesting limited differences in bundle-sheath CO2 conductance because the increased area was offset by thicker cell walls. The gas exchange estimates of phosphoenolpyruvate carboxylase (PEPc) activity were significantly less than the in vitro PEPc activity, suggesting limited substrate availability in the leaf due to low mesophyll CO2 conductance. Finally, leakiness was similar across all growth conditions and generally did not change under the different measurement light conditions. However, differences in the stable isotope composition of leaf material did not correlate with leakiness indicating that dry matter isotope measurements are not a good proxy for leakiness. Taken together, these data suggest that the CO2 concentrating mechanism in Miscanthus is robust under low-light and limited nitrogen growth conditions, and that the observed changes in leaf anatomy and biochemistry likely help to maintain this efficiency. C1 [Ma, Jian-Ying] Chinese Acad Sci, Xinjiang Inst Ecol & Geog, Key Lab Biogeog & Bioresource Arid Land, Urumqi 830011, Peoples R China. [Ma, Jian-Ying; Sun, Wei; Stutz, Samantha S.; Gandin, Anthony; Cousins, Asaph B.] Washington State Univ, Sch Biol Sci, Pullman, WA 99163 USA. [Sun, Wei] Northeast Normal Univ, Inst Grassland Sci, Key Lab Vegetat Ecol, Minist Educ, Changchun 130024, Peoples R China. [Koteyeva, Nuria K.; Voznesenskaya, Elena] Russian Acad Sci, VL Komarov Bot Inst, Lab Anat & Morphol, St Petersburg, Russia. [Smith-Moritz, Andreia M.; Heazlewood, Joshua L.] Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Berkeley, CA 94720 USA. [Smith-Moritz, Andreia M.; Heazlewood, Joshua L.] Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Heazlewood, Joshua L.] Univ Melbourne, Sch Biosci, ARC Ctr Excellence Plant Cell Walls, Melbourne, Vic 3010, Australia. RP Cousins, AB (reprint author), Washington State Univ, Sch Biol Sci, Pullman, WA 99163 USA. EM acousin@wsu.edu RI Heazlewood, Joshua/A-2554-2008 OI Heazlewood, Joshua/0000-0002-2080-3826 FU National Natural Science Foundation of China [41071032, 31270445]; 9th Thousand Talents Program of China; US Department of Energy, Office of Basic Energy Science [DE-FG02_09ER16062]; Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]; NSF [0923562]; Australian Research Council [FT130101165] FX This research was supported by the National Natural Science Foundation of China [Grant Nos. 41071032, 31270445], the 9th Thousand Talents Program of China, the US Department of Energy, Office of Basic Energy Science [DE-FG02_09ER16062] and Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]. Instrumentation was obtained through an NSF Major Research Instrumentation Grant [#0923562]. JLH was supported by an Australian Research Council Future Fellowship [FT130101165]. We thank C. Cody for plants growth management, Dr. Steve Long for Miscanthus plant material and the Franceschi Microscopy and Imaging Center of Washington State University for use of its facilities. NR 48 TC 1 Z9 1 U1 14 U2 14 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0166-8595 EI 1573-5079 J9 PHOTOSYNTH RES JI Photosynth. Res. PD JAN PY 2017 VL 131 IS 1 BP 1 EP 13 DI 10.1007/s11120-016-0281-7 PG 13 WC Plant Sciences SC Plant Sciences GA EH0AE UT WOS:000391423700001 PM 27531584 ER PT J AU Kwon, JH Lu, P Hoffman, J Yuan, RL Yoon, A Bhattacharya, A Zuo, JM AF Kwon, Ji-Hwan Lu, Ping Hoffman, Jason Yuan, Renliang Yoon, Aram Bhattacharya, Anand Zuo, Jian-Min TI Elemental and lattice-parameter mapping of binary oxide superlattices of (LaNiO3)(4)/(LaMnO3)(2) at atomic resolution SO SEMICONDUCTOR SCIENCE AND TECHNOLOGY LA English DT Article DE EDS; electron microscopy; composition; strain; superlattice; Vegard's law ID NEUTRON-DIFFRACTION; VEGARD LAW; TRANSITION; STRAIN; QUANTIFICATION; SPECTROSCOPY; STEM AB We construct the elemental distribution and lattice strain maps from the measured atomic column positions in a (LaNiO3)(4)/(LaMnO3)(2) superlattice over a large field of view. The correlation between the distribution of B-cations and the lattice parameter in the form of Vegard's law is validated using atomic resolution energy dispersive x-ray spectroscopy (EDS). The maps show negligible Mn intermixing in the LaNiO3 layer, while Ni intermixing in the LaMnO3 layer improves away from the substrate interface to 9.5 atomic% from the 8th period onwards, indicating that the superlattice interfacial sharpness is established as the distance from the substrate increases. The maps allow an observation of the compositional defects of the B-sites, which is not possible by Z-contrast alone. Thus, this study demonstrates a promising approach for atomic scale correlative study of lattice strain and composition, and a method for the calibration of atomic resolution EDS maps. C1 [Kwon, Ji-Hwan; Yuan, Renliang; Yoon, Aram; Zuo, Jian-Min] Univ Illinois, Dept Mat Sci, Urbana, IL 61801 USA. [Kwon, Ji-Hwan; Yuan, Renliang; Yoon, Aram; Zuo, Jian-Min] Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. [Lu, Ping] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Hoffman, Jason; Bhattacharya, Anand] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Bhattacharya, Anand] Argonne Natl Lab, Nanosci & Technol Div, Argonne, IL 60439 USA. RP Zuo, JM (reprint author), Univ Illinois, Dept Mat Sci, Urbana, IL 61801 USA.; Zuo, JM (reprint author), Univ Illinois, Frederick Seitz Mat Res Lab, Urbana, IL 61801 USA. EM jianzuo@illinois.edu FU US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC0298CH10886]; US Department of Energy, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Department of Energy, Office of Basic Energy Science, Materials Science and Engineering Division; US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This material is based upon work supported as part of the Center for Emergent Superconductivity, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under award number DE-AC0298CH10886. Work at Argonne National Laboratory, including the use of the Center for Nanoscale Materials, was supported by the US Department of Energy, Office of Basic Energy Sciences under contract number DE-AC02-06CH11357. JDH, and AB acknowledge support from Department of Energy, Office of Basic Energy Science, Materials Science and Engineering Division. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 34 TC 0 Z9 0 U1 10 U2 10 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0268-1242 EI 1361-6641 J9 SEMICOND SCI TECH JI Semicond. Sci. Technol. PD JAN PY 2017 VL 32 IS 1 AR 014002 DI 10.1088/1361-6641/32/1/014002 PG 8 WC Engineering, Electrical & Electronic; Materials Science, Multidisciplinary; Physics, Condensed Matter SC Engineering; Materials Science; Physics GA EH0WZ UT WOS:000391486200002 ER PT J AU Welna, M Baranowski, M Kudrawiec, R Nabetani, Y Walukiewicz, W AF Welna, M. Baranowski, M. Kudrawiec, R. Nabetani, Y. Walukiewicz, W. TI Effects of band anticrossing on the temperature dependence of the band gap of ZnSe1-xOx alloys SO SEMICONDUCTOR SCIENCE AND TECHNOLOGY LA English DT Article DE band anticrossing; highly mismatched alloys; ZnSeO; band gap temperature dependence ID ZNOXSE1-X ALLOYS; QUANTUM-WELLS; GAASN ALLOYS; ENERGY; SEMICONDUCTORS; NITROGEN; OXYGEN AB Interband optical transitions in highly mismatched ZnSe1-xOx alloys with up to 1.35% O content have been studied with photoreflectance. Incorporation of oxygen results in a pronounced reduction of the temperature dependence of the energy gap of the alloy. A detailed analysis of the experimental data shows that the reduction in the temperature dependence of the band gap with increasing O content can be explained by the band anticrossing interaction between the temperature dependent conduction band of ZnSe host matrix and the temperature independent on the absolute scale energy highly localized O states. It has been shown that the assumption of constant energy separation between the oxygen level and the valence band cannot be applied in order to achieve good quantitative agreement of the theoretical and experiment data. C1 [Welna, M.; Baranowski, M.; Kudrawiec, R.] Wroclaw Univ Sci & Technol, Fac Fundamental Problems Technol, Wybrzeze Wyspianskiego 27, PL-50370 Wroclaw, Poland. [Welna, M.; Walukiewicz, W.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Nabetani, Y.] Univ Yamanashi, Dept Elect Engn, Takeda 4-3-11, Kofu, Yamanashi 4008511, Japan. RP Welna, M (reprint author), Wroclaw Univ Sci & Technol, Fac Fundamental Problems Technol, Wybrzeze Wyspianskiego 27, PL-50370 Wroclaw, Poland.; Welna, M (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM monika.welna@pwr.edu.pl FU National Science Centre HARMONIA [2013/10/M/ST3/00638]; National Science Centre through grant ETIUDA [2013/08/T/ST3/00400]; Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the US Department of Energy [DE-AC02-05CH11231] FX This work was performed within the grant of the National Science Centre HARMONIA 2013/10/M/ST3/00638. In addition M W acknowledges the financial support from the National Science Centre through grant ETIUDA no. 2013/08/T/ST3/00400. The work performed at LBNL was supported by the Director, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the US Department of Energy under Contract No. DE-AC02-05CH11231. NR 27 TC 0 Z9 0 U1 7 U2 7 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0268-1242 EI 1361-6641 J9 SEMICOND SCI TECH JI Semicond. Sci. Technol. PD JAN PY 2017 VL 32 IS 1 AR 015005 DI 10.1088/1361-6641/32/1/015005 PG 6 WC Engineering, Electrical & Electronic; Materials Science, Multidisciplinary; Physics, Condensed Matter SC Engineering; Materials Science; Physics GA EH0XC UT WOS:000391486500001 ER PT J AU Eisazadeh, H Bunn, J Aidun, DK AF Eisazadeh, H. Bunn, J. Aidun, D. K. TI Numerical and Experimental Investigation of Residual Stress Distribution in a Dissimilar Ferritic-Austenitic Weld The martensitic phase has a significant influence on the transverse and longitudinal residual stress components SO WELDING JOURNAL LA English DT Article DE Finite Element (FE) Modeling of Residual Stress; Dissimilar Weld; Martensite Phase; Neutron Diffraction ID CARBON-STEEL; PREDICTION; JOINTS; DISTORTION AB In this study, a model considering an asymmetric power heat distribution, temperature-dependent material properties, strain hardening, and phase transformation was developed to predict the temperature field and residual stress distribution in a gas tungsten arc (GTA) dissimilar weld between austenitic stainless steel (AISI 304) and low-carbon steel (AISI 1018). The effect of martensite formation on the longitudinal and transverse residual stress distributions were investigated using both finite element (FE) model and neutron diffraction measurements. The results indicated that the martensitic phase had a significant influence on the transverse and longitudinal residual stress components. The martensitic phase does not only change the distribution of residual stresses near the weld centerline but can also alter the peak value of the residual stress. The calculated temperature and weld zone (WZ) profile were in agreement with the experimental results from thermocouples and a macrograph of the weld. Favorable agreement was also found between the calculated residual stress distribution from the FE model and residual stress measurements obtained by neutron diffraction. C1 [Eisazadeh, H.; Aidun, D. K.] Clarkson Univ, Dept Mech & Aeronaut Engn, Potsdam, NY 13699 USA. [Bunn, J.] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN USA. RP Aidun, DK (reprint author), Clarkson Univ, Dept Mech & Aeronaut Engn, Potsdam, NY 13699 USA. EM daidun@clarkson.edu FU Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX A portion of this research at ORNL's High Flux Isotope Reactor was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. Also, the authors would like to thank Professor John Goldak for his valuable suggestions. NR 40 TC 0 Z9 0 U1 1 U2 1 PU AMER WELDING SOC PI MIAMI PA 550 N W LEJEUNE RD, MIAMI, FL 33126 USA SN 0043-2296 J9 WELD J JI Weld. J. PD JAN PY 2017 VL 96 IS 1 BP 21S EP 30S PG 10 WC Metallurgy & Metallurgical Engineering SC Metallurgy & Metallurgical Engineering GA EG6OD UT WOS:000391164900024 ER PT J AU Magazu, S Mezei, F Falus, P Farago, B Mamontov, E Russina, M Migliardo, F AF Magazu, S. Mezei, F. Falus, P. Farago, B. Mamontov, E. Russina, M. Migliardo, F. TI Protein dynamics as seen by (quasi) elastic neutron scattering SO BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS LA English DT Article DE Neutron scattering; Lamb-Mossbauer factor; Mean Square Displacement; Resolution elastic neutron scattering; Elastic incoherent scattering ID RESOLUTION AB Background: Elastic and quasielastic neutron scattering studies proved to be efficient probes of the atomic mean square displacement (MSD), a fundamental parameter for the characterization of the motion of individual atoms in proteins and its evolution with temperature and compositional environment. Scope of review: We present a technical overview of the different types of experimental situations and the information quasi-elastic neutron scattering approaches can make available. In particular, MSD can crucially depend on the time scale over which the averaging (building of the "mean") takes place, being defined by the instrumental resolution. Due to their high neutron scattering cross section, hydrogen atoms can be particularly sensitively observed with little interference by the other atoms in the sample. A few examples, including new data, are presented for illustration. Major conclusions: The incoherent character of neutron scattering on hydrogen atoms restricts the information obtained to the self-correlations in the motion of individual atoms, simplifying at the same time the data analysis. On the other hand, the (often overlooked) exploration of the averaging time dependent character of MSD is crucial for unambiguous interpretation and can provide a wealth of information on micro- and nanoscale atomic motion in proteins. General significance: By properly exploiting the broad range capabilities of (quasi)elastic neutron scattering techniques to deliver time dependent characterization of atomic displacements, they offer a sensitive, direct and simple to interpret approach to exploration of the functional activity of hydrogen atoms in proteins. Partial deuteration can add most valuable selectivity by groups of hydrogen atoms. "This article is part of a Special Issue entitled "Science for Life" Guest Editor: Dr. Austen Angell, Dr. Salvatore Magazu and Dr. Federica Migliardo". (C) 2016 Elsevier B.V. All rights reserved. C1 [Magazu, S.] Univ Messina, Dept Math & Informat Sci Phys Sci & Earth Sci, Viale Alcontres 31, I-98166 Messina, Italy. [Mezei, F.] European Spallat Source ERIC, POB 176, S-22100 Lund, Sweden. [Mezei, F.] HAS Wigner Researh Ctr, POB 49, H-1525 Budapest, Hungary. [Falus, P.; Farago, B.] Inst Laue Langevin, BP 156, F-38042 Grenoble 9, France. [Mamontov, E.] Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. [Russina, M.] Helmholtz Zentrum Berlin, Glienicker Str 100, D-14109 Berlin, Germany. [Migliardo, F.] Univ Messina, Dept Chem Biol Pharmaceut & Environm Sci, Viale Alcontres 31, I-98166 Messina, Italy. [Migliardo, F.] Univ Paris 11, CEA CNRS, Inst Integrat Biol Cell I2BC, F-91400 Orsay, France. RP Mezei, F (reprint author), ESS ERIC, BOX 176, S-22100 Lund, Sweden. EM ferenc.mezei@esss.se RI Mamontov, Eugene/Q-1003-2015 OI Mamontov, Eugene/0000-0002-5684-2675 FU Elettra - Sincrotrone Trieste FX The authors gratefully acknowledge ILL for the dedicated runs at the IN5 and IN10 spectrometers and Jacques Ollivier, Claudia Mondelli and Miguel Gonzalez for their support during measurements. Salvatore Magazii and Federica Migliardo gratefully acknowledge financial support from Elettra - Sincrotrone Trieste in the framework of the PIK project "Resolution Elastic Neutron Scattering Time-of-flight Spectrometer Operating in the Repetition Rate Multiplication Mode". NR 12 TC 1 Z9 1 U1 6 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-4165 EI 1872-8006 J9 BBA-GEN SUBJECTS JI Biochim. Biophys. Acta-Gen. Subj. PD JAN PY 2017 VL 1861 IS 1 SI SI BP 3504 EP 3512 DI 10.1016/j.bbagen.2016.07.030 PN B PG 9 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA EG0TM UT WOS:000390745100002 PM 27476795 ER PT J AU Mamontov, E O'Neill, H AF Mamontov, E. O'Neill, H. TI Microscopic relaxations in a protein sustained down to 160 K in a non-glass forming organic solvent SO BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS LA English DT Article DE Protein; Microscopic dynamics; Non-aqueous solvent ID COVALENT CROSS-LINKING; NEUTRON-SCATTERING; DYNAMICAL TRANSITION; CARBON-DISULFIDE; ENZYME-ACTIVITY; ERYTHROCYTE SPECTRIN; AQUEOUS-SOLUTIONS; HYDRATION WATER; FLUCTUATIONS; TEMPERATURE AB Background: We have studied microscopic dynamics of a protein in carbon disulfide, a non-glass forming solvent, down to its freezing temperature of ca. 160 K. Methods: We have utilized quasielastic neutron scattering. Results: A comparison of lysozyme hydrated with water and dissolved in carbon disulfide reveals a stark difference in the temperature dependence of the protein's microscopic relaxation dynamics induced by the solvent. In the case of hydration water, the common protein glass-forming solvent, the protein relaxation slows down in response to a large increase in the water viscosity on cooling down, exhibiting a well-known protein dynamical transition. The dynamical transition disappears in non-glass forming carbon disulfide, whose viscosity remains a weak function of temperature all the way down to freezing at just below 160 K. The microscopic relaxation dynamics of lysozyme dissolved in carbon disulfide is sustained down to the freezing temperature of its solvent at a rate similar to that measured at ambient temperature. Conclusions: Our results demonstrate that protein dynamical transition is not merely solvent-assisted, but rather solvent-induced, or, more precisely, is a reflection of the temperature dependence of the solvent's glass-forming dynamics. General significance: We hypothesize that, if the long debated idea regarding the direct link between the microscopic relaxations and the biological activity in proteins is correct, then not only the microscopic relaxations, but also the activity, could be sustained in proteins all the way down to the freezing temperature of a non-glass forming solvent with a weak temperature dependence of its viscosity. This article is part of a Special Issue entitled "Science for Life" Guest Editor: Dr. Austen Angell, Dr. Salvatore Magazh and Dr. Federica Migliardo. (C) 2016 Elsevier B.V. All rights reserved. C1 [Mamontov, E.] Oak Ridge Natl Lab, Chem & Engn Mat Div, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. [O'Neill, H.] Oak Ridge Natl Lab, Biol & Soft Matter Div, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. RP Mamontov, E (reprint author), Oak Ridge Natl Lab, Chem & Engn Mat Div, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. EM mamontove@ornl.gov RI Mamontov, Eugene/Q-1003-2015 OI Mamontov, Eugene/0000-0002-5684-2675 FU Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy (DOE); Office of Biological and Environmental Research, U.S. DOE [ERKP291]; U.S. DOE [DE-AC05-00OR22725] FX The authors are grateful to Q. Zhang for her generous help with sample preparation and handling. The neutron scattering experiments at Oak Ridge National Laboratory's (ORNL) Spallation Neutron Source were supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy (DOE). The authors acknowledge ORNL's Center for Structural Molecular Biology (Project ERKP291) supported by the Office of Biological and Environmental Research, U.S. DOE. ORNL is managed by UTBattelle, LLC, for the U.S. DOE under contract no. DE-AC05-00OR22725. NR 54 TC 1 Z9 1 U1 7 U2 7 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-4165 EI 1872-8006 J9 BBA-GEN SUBJECTS JI Biochim. Biophys. Acta-Gen. Subj. PD JAN PY 2017 VL 1861 IS 1 SI SI BP 3513 EP 3519 DI 10.1016/j.bbagen.2016.04.024 PN B PG 7 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA EG0TM UT WOS:000390745100003 PM 27154287 ER PT J AU Eckert, J AF Eckert, Juergen TI Computational study of inelastic neutron scattering vibrational spectra of water clusters and their relevance to hydration water in proteins SO BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS LA English DT Article DE Water clusters; Vibrational spectra; Inelastic neutron scattering; Protein hydration water ID (H2O)(N); HYDROGEN; MOLECULES; LIQUID; ICE AB Background: Inelastic neutron scattering (INS) vibrational spectra for hydration water in proteins can be obtained from spectral differences, but their interpretation has mainly been limited to comparisons with various forms of ice at high hydration levels without making use of available structural information from neutron protein crystallography. Methods: The INS vibrational spectra of free and partially constrained water clusters (up to n = 17) were calculated with DFT methods using published energy-minimized structures. Results: Reference is made to neutron diffraction studies of hydrated proteins, which contain a wealth of structural information both on individual water molecules and small clusters in the inner "shell" in order to select representative clusters to serve as models for bound, rather than free clusters as they would occur in a protein. Conclusions: INS spectra of the water librational region calculated for a combination of model bound clusters provide a qualitative account of the essentially featureless experimental spectra on water in proteins at very low hydration levels, but do indicate that the well-known rise in intensity near 500 cm(-1) is connected to increasing numbers of four-coordinate water molecules in larger clusters. General significance: The combination of structural information of hydration water from neutron protein crystallography with much more sophisticated computational methods than used herein should lead to a much more detailed picture of the hydration of proteins. This article is part of a Special Issue entitled "Science for Life" Guest Editor: Dr. Austen Angell, Dr. Salvatore Magazii and Dr. Federica Migliardo. (C) 2016 Elsevier B.V. All rights reserved. C1 [Eckert, Juergen] Univ S Florida, Dept Chem, Tampa, FL 33620 USA. [Eckert, Juergen] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Eckert, J (reprint author), Univ S Florida, Dept Chem, Tampa, FL 33620 USA. EM juergen@usf.edu NR 27 TC 1 Z9 1 U1 4 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-4165 EI 1872-8006 J9 BBA-GEN SUBJECTS JI Biochim. Biophys. Acta-Gen. Subj. PD JAN PY 2017 VL 1861 IS 1 SI SI BP 3564 EP 3572 DI 10.1016/j.bbagen.2016.08.004 PN B PG 9 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA EG0TM UT WOS:000390745100009 PM 27531711 ER PT J AU Milosevic, I Motte, L Aoun, B Li, T Ren, Y Sun, CJ Saboungi, ML AF Milosevic, Irena Motte, Laurence Aoun, Bachir Li, Tao Ren, Yang Sun, Chengjun Saboungi, Marie-Louise TI Effects of coating spherical iron oxide nanoparticles SO BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS LA English DT Article DE Magnetic nanoparticle; Coating; Valence state; Synchrotron X-ray ID TARGETING ALPHA(V)BETA(3) INTEGRINS; SURFACE FUNCTIONALIZATION; MAGNETIC NANOPARTICLES; SIZE; BISPHOSPHONATE; BIOMEDICINE; MRI AB We investigate the effect of several coatings applied in biomedical applications to iron oxide nanoparticles on the size, structure and composition of the particles. The four structural techniques employed - TEM, DLS, VSM, SAXS and EXAFS - show no significant effects of the coatings on the spherical shape of the bare nanoparticles, the average sizes or the local order around the Fe atoms. The NPs coated with hydroxylmethylene bisphosphonate or catechol have a lower proportion of magnetite than the bare and citrated ones, raising the question whether the former are responsible for increasing the valence state of the oxide on the NP surfaces and lowering the overall proportion of magnetite in the particles. VSM measurements show that these two coatings lead to a slightly higher saturation magnetization than the citrate. This article is part of a Special Issue entitled "Science for Life" Guest Editor: Dr. Austen Angell, Dr. Salvatore Magazu and Dr. Federica Migliardo. (C) 2016 Elsevier B.V. All rights reserved. C1 [Milosevic, Irena] Ecole Polytech Fed Lausanne, Powder Technol Lab, CH-1015 Lausanne, Switzerland. [Motte, Laurence] Univ Paris 13, UFR SMBH, INSERM, U1148,Lab Vascular Translat Sci,UFR SMBH, F-93017 Bobigny, France. [Aoun, Bachir; Li, Tao; Ren, Yang; Sun, Chengjun] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Saboungi, Marie-Louise] UPMC, IMPMC, UMR CNRS 7590, 4 Pl Jussieu, F-75005 Paris, France. [Saboungi, Marie-Louise] Univ Orleans, Orleans, France. [Saboungi, Marie-Louise] BCMat, Edificio 500,Parque Tecnol Vizcaya, Derio 48160, Spain. RP Saboungi, ML (reprint author), UPMC, IMPMC, UMR CNRS 7590, 4 Pl Jussieu, F-75005 Paris, France. EM ml.saboungi@gmail.com OI motte, laurence/0000-0001-6129-539X FU DOE [DE-AC02-06CH11357]; Spanish Ministry of Economy and Competitiveness [MAT2013-48366-C2-1] FX Use of the Advanced Photon Source, an Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory, was supported by the DOE under Contract No. DE-AC02-06CH11357. MLS acknowledges funding from the Spanish Ministry of Economy and Competitiveness (grant MAT2013-48366-C2-1). NR 29 TC 1 Z9 1 U1 13 U2 13 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-4165 EI 1872-8006 J9 BBA-GEN SUBJECTS JI Biochim. Biophys. Acta-Gen. Subj. PD JAN PY 2017 VL 1861 IS 1 SI SI BP 3621 EP 3626 DI 10.1016/j.bbagen.2016.05.016 PN B PG 6 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA EG0TM UT WOS:000390745100014 PM 27217073 ER PT J AU Magazu, S Mamontov, E AF Magazu, S. Mamontov, E. TI A neutron spectrometer concept implementing RENS for studies in life sciences SO BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS LA English DT Article DE Neutron scattering; Elastic incoherent scattering; Resolution elastic neutron scattering; Life sciences ID DYNAMICAL-TRANSITION; PROTEIN DYNAMICS; SCATTERING; HYDRATION; LYSOZYME; SYSTEMS; MOTIONS; LIGHT; NMR AB Background: Resolution Elastic Neutron Scattering (RENS) method involves performing elastic scattering intensity scans as a function of the instrumental energy resolution and as a function of temperature. Methods: In the framework of RENS, numerical simulation and experimental data show that in the measured elastic scattering law against the logarithm of the instrumental energy resolution an inflection point occurs when the resolution time intersects the system relaxation time; conversely, in the measured elastic scattering law against temperature an inflection point turns up when the system relaxation time intersects the resolution time. Results: For practical implementation of the RENS technique, a dedicated neutron spectrometer would be needed. Here we propose a concept of such a spectrometer that utilizes mechanical velocity selection of both incident and scattered neutrons over a wide angular range. The instrument is able to collect intensity scans vs energy resolution where the instrumental resolution time changes crisscrossing the system relaxation time, and intensity scans vs temperature where the system relaxation time changes intersecting the instrumental resolution time. Conclusions: We propose a RENS spectrometer concept based on velocity selection of incident neutrons and wide-angle velocity selection of scattered neutrons achieved by the same rotating collimator-type mechanical device with the optimized shape of blades. General Significance: RENS spectrometer is strongly appealing and innovative because of the simultaneous data collection as a function of energy resolution, wide wavevector range and temperature. Such a spectrometer would be the first practical implementation of RENS concept with a broad range of applications in Life Sciences. This article is part of a Special Issue entitled "Science for Life" Guest Editor: Dr. Austen Angell, Dr. Salvatore Magazu and Dr. Federica Migliardo. (C) 2016 Published by Elsevier B.V. C1 [Magazu, S.] Univ Messina, Dept Math & Informat Sci Phys Sci & Earth Sci, I-98166 Messina, Italy. [Mamontov, E.] Oak Ridge Natl Lab, Chem & Engn Mat Div, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. RP Magazu, S (reprint author), Univ Messina, Dept Math & Informat Sci Phys Sci & Earth Sci, I-98166 Messina, Italy. EM smagazu@unime.it RI Mamontov, Eugene/Q-1003-2015 OI Mamontov, Eugene/0000-0002-5684-2675 FU Laboratory Directed Research and Development Program [32112563] FX Research efforts of E. M. at ORNL that contributed to this paper were supported by the Laboratory Directed Research and Development Program (project 32112563). NR 38 TC 1 Z9 1 U1 3 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-4165 EI 1872-8006 J9 BBA-GEN SUBJECTS JI Biochim. Biophys. Acta-Gen. Subj. PD JAN PY 2017 VL 1861 IS 1 SI SI BP 3632 EP 3637 DI 10.1016/j.bbagen.2016.04.017 PN B PG 6 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA EG0TM UT WOS:000390745100016 PM 27118237 ER PT J AU Vural, D Hu, XH Lindner, B Jain, N Miao, YL Cheng, XL Liu, Z Hong, L Smith, JC AF Vural, Derya Hu, Xiaohu Lindner, Benjamin Jain, Nitin Miao, Yinglong Cheng, Xiaolin Liu, Zhuo Hong, Liang Smith, Jeremy C. TI Quasielastic neutron scattering in biology: Theory and applications SO BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS LA English DT Article DE Dynamics; Biomolecules; Neutron scattering; MD simulation ID MOLECULAR-DYNAMICS SIMULATIONS; SPIN-ECHO SPECTROSCOPY; MAGNETIC-RESONANCE RELAXATION; PROTEIN DOMAIN MOTION; MODEL-FREE APPROACH; PHOSPHOGLYCERATE KINASE; X-RAY; ORIENTED ANALYSIS; PURPLE MEMBRANES; GLOBULAR PROTEIN AB Neutrons scatter quasielastically from stochastic, diffusive processes, such as overdamped vibrations, localized diffusion and transitions between energy minima. In biological systems, such as proteins and membranes, these relaxation processes are of considerable physical interest. We review here recent methodological advances and applications of quasielastic neutron scattering (QENS) in biology, concentrating on the role of molecular dynamics simulation in generating data with which neutron profiles can be unambiguously interpreted. We examine the use of massively-parallel computers in calculating scattering functions, and the application of Markov state modeling. The decomposition of MD-derived neutron dynamic susceptibilities is described, and the use of this in combination with NMR spectroscopy. We discuss dynamics at very long times, including approximations to the infinite time mean-square displacement and nonequilibrium aspects of single-protein dynamics. Finally, we examine how neutron scattering and MD can be combined to provide information on lipid nanodomains. This article is part of a Special Issue entitled "Science for Life" Guest Editor: Dr. Austen Angell, Dr. Salvatore Magazu and Dr. Federica Migliardo. (C) 2016 Elsevier B.V. All rights reserved. C1 [Lindner, Benjamin; Liu, Zhuo; Hong, Liang] Shanghai Jiao Tong Univ, Inst Nat Sci, Shanghai 200240, Peoples R China. [Lindner, Benjamin; Liu, Zhuo; Hong, Liang] Shanghai Jiao Tong Univ, Dept Phys & Astron, Shanghai 200240, Peoples R China. [Vural, Derya; Hu, Xiaohu; Jain, Nitin; Miao, Yinglong; Cheng, Xiaolin; Smith, Jeremy C.] Oak Ridge Natl Lab, Ctr Biophys Mol, Oak Ridge, TN 37831 USA. [Vural, Derya; Hu, Xiaohu; Jain, Nitin; Miao, Yinglong; Cheng, Xiaolin; Smith, Jeremy C.] Univ Tennessee, Dept Biochem & Cellular & Mol Biol, Knoxville, IN 37996 USA. RP Smith, JC (reprint author), Oak Ridge Natl Lab, Ctr Biophys Mol, Oak Ridge, TN 37831 USA. EM smithjc@ornl.gov RI hong, liang/D-5647-2012 FU U.S. Department of Energy's (DOE) Office of Science, Genomic Science Program, Office of Biological and Environmental Research [ERKP752]; Office of Science of DOE [DE-AC05-00OR22725] FX This research is funded by the U.S. Department of Energy's (DOE) Office of Science, Genomic Science Program, Office of Biological and Environmental Research, under Contract FWP ERKP752. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of DOE under Contract No. DE-AC05-00OR22725. NR 88 TC 2 Z9 2 U1 15 U2 15 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-4165 EI 1872-8006 J9 BBA-GEN SUBJECTS JI Biochim. Biophys. Acta-Gen. Subj. PD JAN PY 2017 VL 1861 IS 1 SI SI BP 3638 EP 3650 DI 10.1016/j.bbagen.2016.06.015 PN B PG 13 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA EG0TM UT WOS:000390745100017 PM 27316321 ER PT J AU Weber, JKR Benmore, CJ Suthar, KJ Tamalonis, AJ Alderman, OLG Sendelbach, S Kondev, V Yarger, J Rey, CA Byrn, SR AF Weber, J. K. R. Benmore, C. J. Suthar, K. J. Tamalonis, A. J. Alderman, O. L. G. Sendelbach, S. Kondev, V. Yarger, J. Rey, C. A. Byrn, S. R. TI Using containerless methods to develop amorphous pharmaceuticals SO BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS LA English DT Article DE Amorphous Pharmaceuticals; Acoustic Levitation; Containerless; Spray Drying ID CRYOGENIC TEMPERATURES; ACOUSTIC LEVITATION; SOLIDS; DRUGS; STABILIZATION; DEHYDRATION; EXCIPIENTS; DROPLETS; SYSTEMS; PHASES AB Background: Many pipeline drugs have low solubility in their crystalline state and require compounding in special dosage forms to increase bioavailability for oral administration. The use of amorphous formulations increases solubility and uptake of active pharmaceutical ingredients. These forms are rapidly gaining commercial importance for both pre-clinical and clinical use. Methods: Synthesis of amorphous drugs was performed using an acoustic levitation containerless processing method and spray drying. The structure of the products was investigated using in-situ high energy X-ray diffraction. Selected solvents for processing drugs were investigated using acoustic levitation. The stability of amorphous samples was measured using X-ray diffraction. Samples processed using both spray drying and containerless synthesis were compared. Results: We review methods for making amorphous pharmaceuticals and present data on materials made by containerless processing and spray drying. It was shown that containerless processing using acoustic levitation can be used to make phase-pure forms of drugs that are known to be difficult to amorphize. The stability and structure of the materials was investigated in the context of developing and making clinically useful formulations. Conclusions: Amorphous compounds are emerging as an important component of drug development and for the oral delivery of drugs with low solubility. Containerless techniques can be used to efficiently synthesize small quantities of pure amorphous forms that are potentially useful in pre-clinical trials and for use in the optimization of clinical products. General significance: Developing new pharmaceutical products is an essential enterprise to improve patient outcomes. The development and application of amorphous pharmaceuticals to increase absorption is rapidly gaining importance and it provides opportunities for breakthrough research on new drugs. There is an urgent need to solve problems associated with making formulations that are both stable and that provide high bioavailability. This article is part of a Special Issue entitled "Science for Life" Guest Editor: Dr. Austen Angell, Dr. Salvatore Magazii and Dr. Federica Migliardo. (C) 2016 Elsevier B.V. All rights reserved. C1 [Weber, J. K. R.; Tamalonis, A. J.; Alderman, O. L. G.; Sendelbach, S.] MDI, Arlington, IL 04660 USA. [Weber, J. K. R.; Benmore, C. J.; Suthar, K. J.; Alderman, O. L. G.; Kondev, V.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Benmore, C. J.; Yarger, J.] Arizona State Univ, Tempe, AZ USA. [Rey, C. A.] C Rey Inc, Evanston, IL USA. [Byrn, S. R.] Purdue Univ, Lafayette, IN USA. RP Weber, JKR (reprint author), MDI, Arlington, IL 04660 USA. EM rweber@anl.gov OI Benmore, Chris/0000-0001-7007-7749 FU internal RD; National Institutes of Health [1R43GM117701]; Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC02-06CH11357] FX Work at MDI was supported by internal R&D (JKRW, OA, OLGA, SS) and grant number 1R43GM117701 from the National Institutes of Health. Work at the Advanced Photon Source, Argonne National Laboratory was supported by the Office of Basic Energy Sciences, U.S. Department of Energy, under contract number DE-AC02-06CH11357 (CJB, KS). We thank Douglas Robinson and Rick Spence at the Advanced Photon Source for help with the beamline experiments. NR 43 TC 1 Z9 1 U1 5 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-4165 EI 1872-8006 J9 BBA-GEN SUBJECTS JI Biochim. Biophys. Acta-Gen. Subj. PD JAN PY 2017 VL 1861 IS 1 SI SI BP 3686 EP 3692 DI 10.1016/j.bbagen.2016.03.037 PN B PG 7 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA EG0TM UT WOS:000390745100021 PM 27062908 ER PT J AU Yuan, RH Balachandran, PV Xue, DQ Zhou, YM Ding, XD Sun, J Lookman, T Xue, DZ AF Yuan, Ruihao Balachandran, Prasanna V. Xue, Deqing Zhou, Yumei Ding, Xiangdong Sun, Jun Lookman, Turab Xue, Dezhen TI Role of cadmium on the phase transitions and electrical properties of BaTiO3 ceramics SO CERAMICS INTERNATIONAL LA English DT Article DE Ceramics; Cd2+; MPB; Piezoelectric; Ferroelectric; Lead-free ID LEAD-FREE PIEZOCERAMICS; BOUNDARIES; PIEZOELECTRICS; SYSTEM AB The search for high piezoelectric and electromechanical properties near morphotropic phase boundaries (MPB) in lead-free ceramics has attracted considerable interest. The MPB can be obtained in the composition temperature phase diagram by combining stabilized rhombohedral (R) and tetragonal (T) ends, which possess cubic (C) to R or C to T transitions, respectively. The R-end is usually realized by doping ions Zr4+, Hf4+ or Sn4+ at the Ti4+ site, whereas the T-end can be generated by Ca2+ doped at the Ba2+ site of BaTiO3. Our recent computational work (Phys. Rev. B. 93, 144111, 2016) showed that Cd2+ doped BaTiO3 can be considered as a potential T-end. In the present study, we synthesized (Ba1-xCdx)TiO3 ceramics to investigate the effects of Cd2+ on the phase transition, dielectric, ferroelectric and piezoelectric properties of the ceramics. Although our results show that Cd2+ fails to stabilize the T phase, i.e., the transition temperatures vary little with Cd2+ concentration, the electrical properties are found to be optimized for Cd2+% of 5%. The optimization of the properties is related to the microstructural features including grain size and sample density. C1 [Yuan, Ruihao; Xue, Deqing; Zhou, Yumei; Ding, Xiangdong; Sun, Jun; Xue, Dezhen] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China. [Balachandran, Prasanna V.; Lookman, Turab] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Xue, DZ (reprint author), Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China. EM xuedezhen@mail.xjtu.edu.cn RI XUE, Dezhen/A-6062-2010 OI XUE, Dezhen/0000-0001-6132-1236 FU National Basic Research Program of China [2012CB619401]; National Natural Science Foundation of China [51302209, 51671157, 51571156, 51321003, 51431007, 51320105014]; 111 Project of China [B06025]; LDRD program at Los Alamos National Laboratory FX The authors gratefully acknowledge the support of National Basic Research Program of China (Grant no. 2012CB619401), the National Natural Science Foundation of China (Grant nos. 51302209, 51671157, 51571156, 51321003, 51431007, and 51320105014), and 111 Project of China (B06025). They are also grateful to the LDRD program at Los Alamos National Laboratory for support. NR 37 TC 0 Z9 0 U1 14 U2 14 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0272-8842 EI 1873-3956 J9 CERAM INT JI Ceram. Int. PD JAN PY 2017 VL 43 IS 1 BP 1114 EP 1120 DI 10.1016/j.ceramint.2016.10.049 PN B PG 7 WC Materials Science, Ceramics SC Materials Science GA EG0QK UT WOS:000390737100028 ER PT J AU Kebukawa, Y Zolensky, ME Chan, QHS Nagao, K Kilcoyne, ALD Bodnar, RJ Farley, C Rahman, Z Le, L Cody, GD AF Kebukawa, Yoko Zolensky, Michael E. Chan, Queenie H. S. Nagao, Keisuke Kilcoyne, A. L. David Bodnar, Robert J. Farley, Charles Rahman, Zia Le, Loan Cody, George D. TI Characterization of carbonaceous matter in xenolithic clasts from the Sharps (H3.4) meteorite: Constraints on the origin and thermal processing SO GEOCHIMICA ET COSMOCHIMICA ACTA LA English DT Article DE Ordinary chondrites; FTIR spectroscopy; Raman spectroscopy; TEM; Noble gases; XANES; Organic matter ID EARLY SOLAR-SYSTEM; ORGANIC-MATTER; RAMAN-SPECTROSCOPY; ORDINARY CHONDRITES; NOBLE-GASES; PARENT-BODY; MATERIAL GEOTHERMOMETER; AROMATIC-HYDROCARBONS; PRIMITIVE METEORITES; ISOTOPIC COMPOSITION AB Primitive xenolithic clasts, often referred to as `` dark clasts", are well known in many regolith breccias. The Sharps H3.4 ordinary chondrite contains unusually large dark clasts up to similar to 1 cm across. Poorly-graphitized carbon (PGC), with Fe, Ni metal and described as `` carbon-rich aggregates", has been reported in these clasts (Brearley, 1990). We report detailed analyses of carbonaceous matter in several identical Sharps clasts using FTIR, Raman, C-XANES, and TEM that provide insight on the extent of thermal processing and possible origin of such clasts. We also prepared acid residues of the clasts using the HCl/HF method and conducted mass spectrometric analysis of the entrained noble gases. Carbonaceous matter is often used to infer thermal history due to its sensitivity to thermal processes. The FTIR spectra of the acid residue from the Sharps clast suggest that carbonaceous matter in the clast contains less hydrogen and oxygen compared to acid residues from typical type 3.4 ordinary chondrites. The metamorphic temperatures obtained by Raman spectroscopy ranges between similar to 380 degrees C and similar to 490 degrees C. TEM observations indicate that the clasts experienced a peak temperature of 300 degrees C to 400 degrees C, based on the carbon d(002) layer lattice spacing of C-rich aggregates. These estimates are consistent with an earlier estimate of 330 +/- 50 degrees C, that is also estimated by the d(002) layer lattice spacing (Brearley, 1990). It should be noted that the lattice spacing thermometer is based on terrestrial metamorphose rocks, and thus temperature was probably underestimated. Meanwhile, the C-XANES spectra of the C-rich aggregates show high exciton intensities, indicative of graphene structures that developed at around 700-800 degrees C following an extensive period of time (millions of years), however, the surrounding matrix areas experienced lower temperatures of less than 300-500 degrees C. Noble gas analysis of the acid residue from the Sharps clasts shows that the residue is almost identical with some material reported in carbonaceous chondrites, i.e., heavily enriched in the Q-gas component as well as HL-gas from presolar diamonds and Ne-E(H) from presolar SiC. These results indicate that the C-rich aggregates in the Sharps clasts formed under relatively high temperature conditions, up to 800 degrees C, and were subsequently mixed with lower temperature matrix, probably in a different parent body, before they were incorporated into the final Sharps lithology by collision. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Kebukawa, Yoko] Yokohama Natl Univ, Fac Engn, Hodogaya Ku, 79-5 Tokiwadai, Yokohama, Kanagawa 2408501, Japan. [Zolensky, Michael E.; Chan, Queenie H. S.] NASA Johnson Space Ctr, ARES, 2101 NASA Pkwy, Houston, TX 77058 USA. [Nagao, Keisuke] Univ Tokyo, Grad Sch Sci, Geochem Res Ctr, Bunkyo Ku, Tokyo 1130033, Japan. [Kilcoyne, A. L. David] Lawrence Berkeley Natl Lab, Adv Light Source, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Bodnar, Robert J.; Farley, Charles] Virginia Tech, Dept Geosci, Blacksburg, VA 24061 USA. [Rahman, Zia; Le, Loan] Jacobs NASA Johnson Space Ctr, Houston, TX 77058 USA. [Cody, George D.] Carnegie Inst Sci, Geophys Lab, 5251 Broad Branch Rd NW, Washington, DC 20015 USA. [Nagao, Keisuke] Korea Polar Res Inst, 26 Songdomirae Ro, Inchon 21990, South Korea. RP Kebukawa, Y (reprint author), Yokohama Natl Univ, Fac Engn, Hodogaya Ku, 79-5 Tokiwadai, Yokohama, Kanagawa 2408501, Japan. EM kebukawa@ynu.ac.jp RI Kilcoyne, David/I-1465-2013 FU NASA Astrobiology Institute; Japan Society for the Promotion of Science (JSPS); KAKENHI [15K17794]; Astrobiology Program of National Institutes of Natural Sciences (NINS); W. M. Keck Foundation; Office of Science, Department of Energy [DE-AC02-05CH11231]; NASA Cosmochemistry Program; LARS Program; NASA Postdoctoral Program at the Johnson Space Center; Ministry of Science, ICT and Planning (MSIP) of Korea FX We are very grateful to three anonymous reviewers and Associate Editor, Dr. Eric Quirico for their fruitful comments for this manuscript. We thank Marc Fries for valuable comments and discussion. We thank Dr. Bjorn O. Mysen for providing access to the FTIR. This research was supported by the NASA Astrobiology Institute. YK acknowledges supports through the Japan Society for the Promotion of Science (JSPS) Postdoctoral Fellowships and KAKENHI grant (No. 15K17794), and the Astrobiology Program of National Institutes of Natural Sciences (NINS). The FTIR facility at the Geophysical Laboratory was supported by the W. M. Keck Foundation. STXM-XANES data were acquired at beamline 5.3.2.2 at the ALS, which is supported by the Director of the Office of Science, Department of Energy, under Contract No. DE-AC02-05CH11231. MEZ was supported by the NASA Cosmochemistry and LARS Programs. QHSC acknowledges support from the NASA Postdoctoral Program at the Johnson Space Center, administered by Oak Ridge Associated Universities. KN acknowledges the Ministry of Science, ICT and Planning (MSIP) of Korea, for support to prepare the paper. NR 115 TC 0 Z9 0 U1 6 U2 6 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0016-7037 EI 1872-9533 J9 GEOCHIM COSMOCHIM AC JI Geochim. Cosmochim. Acta PD JAN 1 PY 2017 VL 196 BP 74 EP 101 DI 10.1016/j.gca.2016.09.024 PG 28 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EG3QG UT WOS:000390959200005 ER PT J AU Blue, CR Giuffre, A Mergelsberg, S Han, N De Yoreo, JJ Dove, PM AF Blue, C. R. Giuffre, A. Mergelsberg, S. Han, N. De Yoreo, J. J. Dove, P. M. TI Chemical and physical controls on the transformation of amorphous calcium carbonate into crystalline CaCO3 polymorphs SO GEOCHIMICA ET COSMOCHIMICA ACTA LA English DT Article DE Biomineral; Biomineralization; CaCO3; Carbonate; Calcium carbonate; ACC; Amorphous calcium carbonate; Calcification; Paleoenvironment; Mineral Alkalinity ID URCHIN LARVAL SPICULE; MAGNESIUM CONTENT; PRECURSOR PHASE; PLANKTONIC-FORAMINIFERA; SOUTH-AUSTRALIA; MG CONTENT; MONOHYDROCALCITE; ARAGONITE; GROWTH; LAKE AB Calcite and other crystalline polymorphs of CaCO3 can form by pathways involving amorphous calcium carbonate (ACC). Apparent inconsistencies in the literature indicate the relationships between ACC composition, local conditions, and the subsequent crystalline polymorphs are not yet established. This experimental study quantifies the control of solution composition on the transformation of ACC into crystalline polymorphs in the presence of magnesium. Using a mixed flow reactor to control solution chemistry, ACC was synthesized with variable Mg contents by tuning input pH, Mg/Ca, and total carbonate concentration. ACC products were allowed to transform within the output suspension under stirred or quiescent conditions while characterizing the evolving solutions and solids. As the ACC transforms into a crystalline phase, the solutions record a polymorph-specific evolution of pH and Mg/Ca. The data provide a quantitative framework for predicting the initial polymorph that forms fromACC based upon the solution aMg(2+)/aCa (2+) and aCO(3) (2)/aCa(2+) and stirring versus quiescent conditions. This model reconciles discrepancies among previous studies that report on the nature of the polymorphs produced from ACC and supports the previous claim that monohydrocalcite may be an important, but overlooked, transient phase on the way to forming some aragonite and calcite deposits. By this construct, organic additives and extreme pH are not required to tune the composition and nature of the polymorph that forms. Our measurements show that the Mg content of ACC is recorded in the resulting calcite with a approximate to 1:1 dependence. By correlating composition of these calcite products with the Mg-tot/Ca-tot of the initial solutions, we find a approximate to 3:1 dependence that is approximately linear and general to whether calcite is formed via an ACC pathway or by the classical step-propagation process. Comparisons to calcite grown in synthetic seawater show a approximate to 1:1 dependence. The relationships suggest that the local Mg2+/Ca2+ at the time of precipitation determines the calcite composition, independent of whether growth occurs via an amorphous intermediate or classical pathway for a range of supersaturations and pH conditions. The findings reiterate the need to revisit the traditional picture of chemical and physical controls on CaCO3 polymorph selection. Mineralization by pathways involving ACC can lead to the formation of crystalline phases whose polymorphs and compositions are out of equilibrium with local growth media. As such, classical thermodynamic equilibria may not provide a reliable predictor of observed compositions. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Blue, C. R.; Giuffre, A.; Mergelsberg, S.; Han, N.; Dove, P. M.] Virginia Tech, Dept Geosci, Blacksburg, VA 24061 USA. [De Yoreo, J. J.] Pacific Northwest Natl Lab, Div Phys Sci, Richland, WA 99352 USA. [De Yoreo, J. J.] Univ Washington, Dept Mat Sci & Engn, Seattle, WA 98195 USA. [Blue, C. R.] eSci Labs, Sheridan, CO 80110 USA. [Giuffre, A.] Univ Wisconsin, Dept Chem & Phys, Madison, WI 53706 USA. RP Dove, PM (reprint author), Virginia Tech, Dept Geosci, Blacksburg, VA 24061 USA. EM dove@vt.edu FU National Science Foundation NSF [OCE-1061763]; U.S. Department of Energy Office of Science, Office of Basic Energy Sciences [BES-FG02-00ER15112]; U.S. Department of Energy, Office of Basic Energy Sciences at the Pacific Northwest National Laboratory (PNNL); U.S. Department of Energy [DE-AC05-76RL01830]; Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences of the USDOE [DE-AC02-05CH11231] FX This material is based upon work supported by the National Science Foundation NSF OCE-1061763 (PMD) and the U.S. Department of Energy Office of Science, Office of Basic Energy Sciences under Award Number BES-FG02-00ER15112 (PMD), and by the U.S. Department of Energy, Office of Basic Energy Sciences at the Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for the U.S. Department of Energy under Contract DE-AC05-76RL01830. This work was also supported by the Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences of the USDOE under Contract DE-AC02-05CH11231. The opinions, findings, conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the DOE or the NSF. We thank Alfonso Mucci, Bruce Watson, and two anonymous reviewers for insightful comments that improved the manuscript during review. NR 103 TC 0 Z9 0 U1 41 U2 41 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0016-7037 EI 1872-9533 J9 GEOCHIM COSMOCHIM AC JI Geochim. Cosmochim. Acta PD JAN 1 PY 2017 VL 196 BP 179 EP 196 DI 10.1016/j.gca.2016.09.004 PG 18 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EG3QG UT WOS:000390959200010 ER PT J AU Bradman, A Gaspar, F Castorina, R Williams, J Hoang, T Jenkins, PL McKone, TE Maddalena, R AF Bradman, A. Gaspar, F. Castorina, R. Williams, J. Hoang, T. Jenkins, P. L. McKone, T. E. Maddalena, R. TI Formaldehyde and acetaldehyde exposure and risk characterization in California early childhood education environments SO INDOOR AIR LA English DT Article DE Child care; Children; Air; Exposure; Formaldehyde; Acetaldehyde ID VOLATILE ORGANIC-COMPOUNDS; INDOOR SECONDARY POLLUTANTS; CHEMICAL-EMISSIONS; AIR-QUALITY; WORKERS; CARCINOGENICITY; MORTALITY; PRODUCT; OUTDOOR; HEALTH AB Little information is available about air quality in early childhood education (ECE) facilities. We collected single-day air samples in 2010-2011 from 40 ECE facilities serving children 6years old in California and applied new methods to evaluate cancer risk in young children. Formaldehyde and acetaldehyde were detected in 100% of samples. The median (max) indoor formaldehyde and acetaldehyde levels (g/m(3)) were 17.8 (48.8) and 7.5 (23.3), respectively, and were comparable to other California schools and homes. Formaldehyde and acetaldehyde concentrations were inversely associated with air exchange rates (Pearson r=-0.54 and -0.63, respectively; P<0.001). The buildings and furnishings were generally >5years old, suggesting other indoor sources. Formaldehyde levels exceeded California 8-h and chronic Reference Exposure Levels (both 9g/m(3)) for non-cancer effects in 87.5% of facilities. Acetaldehyde levels exceeded the U.S. EPA Reference Concentration in 30% of facilities. If reflective of long-term averages, estimated exposures would exceed age-adjusted safe harbor levels' based on California's Proposition 65 guidelines (10(-5) lifetime cancer risk). Additional research is needed to identify sources of formaldehyde and acetaldehyde and strategies to reduce indoor air levels. The impact of recent California and proposed U.S. EPA regulations to reduce formaldehyde levels in future construction should be assessed. C1 [Bradman, A.; Gaspar, F.; Castorina, R.; Hoang, T.; McKone, T. E.] Univ Calif Berkeley, Sch Publ Hlth, CERCH, 1995 Univ Ave,Suite 265, Berkeley, CA 94704 USA. [Williams, J.; Jenkins, P. L.] Calif Air Resources Board, Div Res, Sacramento, CA USA. [McKone, T. E.; Maddalena, R.] Lawrence Berkeley Natl Lab, Berkeley, CA USA. RP Bradman, A (reprint author), Univ Calif Berkeley, Sch Publ Hlth, CERCH, 1995 Univ Ave,Suite 265, Berkeley, CA 94704 USA. EM abradman@berkeley.edu FU California Air Resource Board (CARB) [08-305] FX This research was supported by the California Air Resource Board (CARB), Agreement Number 08-305. This manuscript is derived in part from a full project report available from CARB (CARB, 2012). This work does not necessarily reflect the opinion or official policy of the ARB. We thank the ECE programs that participated in this study. We also thank Dr. Martha Sandy of the Office of Environmental Health Hazard Assessment (OEHHA) for reviewing risk evaluation methods and approaches to incorporate age-specific sensitivity factors when evaluating OEHHA NSRLs. Finally, we thank Dr. Qunfang Zhang for her comments on this manuscript. NR 58 TC 1 Z9 1 U1 12 U2 12 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0905-6947 EI 1600-0668 J9 INDOOR AIR JI Indoor Air PD JAN PY 2017 VL 27 IS 1 BP 104 EP 113 DI 10.1111/ina.12283 PG 10 WC Construction & Building Technology; Engineering, Environmental; Public, Environmental & Occupational Health SC Construction & Building Technology; Engineering; Public, Environmental & Occupational Health GA EG4RY UT WOS:000391032600010 PM 26804044 ER PT J AU Fisk, WJ Chan, WR AF Fisk, W. J. Chan, W. R. TI Health benefits and costs of filtration interventions that reduce indoor exposure to PM2.5 during wildfires SO INDOOR AIR LA English DT Article DE Benefits; Costs; Health; Filtration; Wildfires; Homes ID SOUTHERN CALIFORNIA WILDFIRES; PARTICULATE MATTER; SMOKE EXPOSURE; AIR-POLLUTION; MITIGATION MEASURES; FOREST-FIRE; WOOD SMOKE; IMPACTS; CLIMATE AB Increases in hospital admissions and deaths are associated with increases in outdoor air particles during wildfires. This analysis estimates the health benefits expected if interventions had improved particle filtration in homes in Southern California during a 10-day period of wildfire smoke exposure. Economic benefits and intervention costs are also estimated. The six interventions implemented in all affected houses are projected to prevent 11% to 63% of the hospital admissions and 7% to 39% of the deaths attributable to wildfire particles. The fraction of the population with an admission attributable to wildfire smoke is small, thus, the costs of interventions in all homes far exceeds the economic benefits of reduced hospital admissions. However, the estimated economic value of the prevented deaths exceed or far exceed intervention costs for interventions that do not use portable air cleaners. For the interventions with portable air cleaner use, mortality-related economic benefits exceed intervention costs as long as the cost of the air cleaners, which have a multi-year life, are not attributed to the short wildfire period. Cost effectiveness is improved by intervening only in the homes of the elderly who experience most of the health effects of particles from wildfires. C1 [Fisk, W. J.; Chan, W. R.] Lawrence Berkeley Natl Lab, Indoor Environm Grp, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Fisk, WJ (reprint author), Lawrence Berkeley Natl Lab, Indoor Environm Grp, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM wjfisk@lbl.gov FU Indoor Environments Division, Office of Radiation [DW-89-92337001]; Indoor Air of the US Environmental Protection Agency (EPA); US Department of Energy [DE-AC02-05CH11231] FX This study was funded through interagency agreement DW-89-92337001 between the Indoor Environments Division, Office of Radiation and Indoor Air of the US Environmental Protection Agency (EPA) and the US Department of Energy under contract DE-AC02-05CH11231. The author thanks Greg Brunner for program management and review of a draft and Jenny Logue and Laura Kolb for reviewing a draft of a document on which this paper was based. NR 34 TC 0 Z9 0 U1 14 U2 14 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0905-6947 EI 1600-0668 J9 INDOOR AIR JI Indoor Air PD JAN PY 2017 VL 27 IS 1 BP 191 EP 204 DI 10.1111/ina.12285 PG 14 WC Construction & Building Technology; Engineering, Environmental; Public, Environmental & Occupational Health SC Construction & Building Technology; Engineering; Public, Environmental & Occupational Health GA EG4RY UT WOS:000391032600018 PM 26843218 ER PT J AU Bissell, MJ AF Bissell, Mina J. TI Goodbye flat biology - time for the 3rd and the 4th dimensions FOREWORD SO JOURNAL OF CELL SCIENCE LA English DT Editorial Material ID VIRUS-TRANSFORMED CELLS; BREAST EPITHELIAL-CELLS; GLUCOSE-METABOLISM; BASEMENT-MEMBRANE; TISSUE-CULTURE; CHICK-CELLS; DISEASE; DIFFERENTIATION; MORPHOGENESIS; ORGANOIDS C1 [Bissell, Mina J.] Lawrence Berkeley Natl Lab, Div Biol Syst & Engn, One Cyclotron Rd,MS 977-225A, Berkeley, CA 94720 USA. [Bissell, Mina J.] Univ Calif Berkeley, Grad Grp Comparat Biochem, Berkeley, CA 94708 USA. [Bissell, Mina J.] Univ Calif Berkeley, Grad Grp Endocrinol, Berkeley, CA 94708 USA. [Bissell, Mina J.] Univ Calif Berkeley, Grad Grp Mol Toxicol, Berkeley, CA 94708 USA. [Bissell, Mina J.] Univ Calif Berkeley, Grad Grp Bioengn, Berkeley, CA 94708 USA. RP Bissell, MJ (reprint author), Lawrence Berkeley Natl Lab, Div Biol Syst & Engn, One Cyclotron Rd,MS 977-225A, Berkeley, CA 94720 USA.; Bissell, MJ (reprint author), Univ Calif Berkeley, Grad Grp Comparat Biochem, Berkeley, CA 94708 USA.; Bissell, MJ (reprint author), Univ Calif Berkeley, Grad Grp Endocrinol, Berkeley, CA 94708 USA.; Bissell, MJ (reprint author), Univ Calif Berkeley, Grad Grp Mol Toxicol, Berkeley, CA 94708 USA.; Bissell, MJ (reprint author), Univ Calif Berkeley, Grad Grp Bioengn, Berkeley, CA 94708 USA. EM mjbissell@lbl.gov NR 20 TC 0 Z9 0 U1 3 U2 3 PU COMPANY OF BIOLOGISTS LTD PI CAMBRIDGE PA BIDDER BUILDING CAMBRIDGE COMMERCIAL PARK COWLEY RD, CAMBRIDGE CB4 4DL, CAMBS, ENGLAND SN 0021-9533 EI 1477-9137 J9 J CELL SCI JI J. Cell Sci. PD JAN 1 PY 2017 VL 130 IS 1 SI SI BP 3 EP 5 DI 10.1242/jcs.200550 PG 3 WC Cell Biology SC Cell Biology GA EG5ST UT WOS:000391105300002 PM 28043963 ER PT J AU Jorgens, DM Inman, JL Wojcik, M Robertson, C Palsdottir, H Tsai, WT Huang, H Bruni-Cardoso, A Lopez, CS Bissell, MJ Xu, K Auer, M AF Jorgens, Danielle M. Inman, Jamie L. Wojcik, Michal Robertson, Claire Palsdottir, Hildur Tsai, Wen-Ting Huang, Haina Bruni-Cardoso, Alexandre Lopez, Claudia S. Bissell, Mina J. Xu, Ke Auer, Manfred TI Deep nuclear invaginations are linked to cytoskeletal filaments - integrated bioimaging of epithelial cells in 3D culture SO JOURNAL OF CELL SCIENCE LA English DT Article DE Integrated bioimaging; Cytoskeleton; Mechanotransduction; Human mammary epithelial cells; Nucleoplasmic reticulum; Extracellular matrix ID OPTICAL RECONSTRUCTION MICROSCOPY; EXTRACELLULAR-MATRIX; 3-DIMENSIONAL CULTURE; FREEZE-SUBSTITUTION; GENE-EXPRESSION; ACTIN CYTOSKELETON; CANCER PROGRESSION; BASEMENT-MEMBRANE; MAMMARY-GLAND; BREAST AB The importance of context in regulation of gene expression is now an accepted principle; yet the mechanism by which the microenvironment communicates with the nucleus and chromatin in healthy tissues is poorly understood. A functional role for nuclear and cytoskeletal architecture is suggested by the phenotypic differences observed between epithelial and mesenchymal cells. Capitalizing on recent advances in cryogenic techniques, volume electron microscopy and super-resolution light microscopy, we studied human mammary epithelial cells in three-dimensional (3D) cultures forming growth-arrested acini. Intriguingly, we found deep nuclear invaginations and tunnels traversing the nucleus, encasing cytoskeletal actin and/or intermediate filaments, which connect to the outer nuclear envelope. The cytoskeleton is also connected both to other cells through desmosome adhesion complexes and to the extracellular matrix through hemidesmosomes. This finding supports a physical and/or mechanical link from the desmosomes and hemidesmosomes to the nucleus, which had previously been hypothesized but now is visualized for the first time. These unique structures, including the nuclear invaginations and the cytoskeletal connectivity to the cell nucleus, are consistent with a dynamic reciprocity between the nucleus and the outside of epithelial cells and tissues. C1 [Jorgens, Danielle M.; Palsdottir, Hildur; Tsai, Wen-Ting; Xu, Ke; Auer, Manfred] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, MS Donner, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Jorgens, Danielle M.; Lopez, Claudia S.] Oregon Hlth & Sci Univ, Dept Biomed Engn, 3181 Sam Jackson Pk Rd, Portland, OR 97239 USA. [Inman, Jamie L.; Robertson, Claire; Bruni-Cardoso, Alexandre; Bissell, Mina J.] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. [Wojcik, Michal; Huang, Haina; Xu, Ke] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Bruni-Cardoso, Alexandre] Univ Sao Paulo, Inst Quim, Dept Biochem, BR-05508000 Sao Paulo, Brazil. RP Auer, M (reprint author), Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, MS Donner, 1 Cyclotron Rd, Berkeley, CA 94720 USA.; Bissell, MJ (reprint author), Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. EM MJBissell@lbl.gov; MAuer@lbl.gov OI Jorgens, Danielle/0000-0002-7143-0118; Xu, Ke/0000-0002-2788-194X FU National Institutes of Health [P01GM051487, R01CA064786, U54CA143836l]; U.S. Department of Energy, Office of Biological and Environmental Research [DE-AC02-05CH11231]; U.S. Department of Defense, Breast Cancer Research Program; Breast Cancer Research Foundation; U.S. Department of Defense [BC133875]; L'Oreal USA for Women in Science Program; National Science Foundation [DGE 1106400]; School of Life Sciences, Peking University; Pew Charitable Trusts Biomedical Scholars program FX This research was supported by the National Institutes of Health (P01GM051487 to M.A., R01CA064786 to M.J.B., U54CA143836l to M.J.B.); the U.S. Department of Energy, Office of Biological and Environmental Research (DE-AC02-05CH11231 to M.J.B.); the U.S. Department of Defense, Breast Cancer Research Program (to M.J.B.); the Breast Cancer Research Foundation (to M.J.B.); the U.S. Department of Defense (BC133875 to C.R.); the L'Oreal USA for Women in Science Program (to C.R.); the National Science Foundation Graduate Research Fellowship (DGE 1106400 to M.W.); the School of Life Sciences, Peking University (to H.H.); and the Pew Charitable Trusts Biomedical Scholars program (to K.X.). Deposited in PMC for release after 12 months. NR 65 TC 0 Z9 0 U1 6 U2 6 PU COMPANY OF BIOLOGISTS LTD PI CAMBRIDGE PA BIDDER BUILDING CAMBRIDGE COMMERCIAL PARK COWLEY RD, CAMBRIDGE CB4 4DL, CAMBS, ENGLAND SN 0021-9533 EI 1477-9137 J9 J CELL SCI JI J. Cell Sci. PD JAN 1 PY 2017 VL 130 IS 1 SI SI BP 177 EP 189 DI 10.1242/jcs.190967 PG 13 WC Cell Biology SC Cell Biology GA EG5ST UT WOS:000391105300021 PM 27505896 ER PT J AU Weber, TJ Smith, JN Carver, ZA Timchalk, C AF Weber, Thomas J. Smith, Jordan N. Carver, Zana A. Timchalk, Charles TI Non-invasive saliva human biomonitoring: development of an in vitro platform SO JOURNAL OF EXPOSURE SCIENCE AND ENVIRONMENTAL EPIDEMIOLOGY LA English DT Article DE biomonitoring; pesticides; salivary gland; tight junction ID OF-THE-ART; RAT SALIVA; EXPOSURE ASSESSMENT; CHLORPYRIFOS; CELLS; 3,5,6-TRICHLORO-2-PYRIDINOL; ACTIVATION; BARRIER; MODEL; TIGHT AB Direct measurements of exposure represent the most accurate assessment of a subject's true exposure. The clearance of many drugs and chemicals, including pesticides such as chlorpyrifos (CPF), can be detected non-invasively in saliva. Here we have developed a serous-acinar transwell model system as an in vitro screening platform to prioritize chemicals for non-invasive biomonitoring through salivary clearance mechanisms. Rat primary serous-acinar cells express both alpha-amylase and aquaporin-5 proteins and develop significant tight junctions at postconfluence a feature necessary for chemical transport studies in vitro. CPF exhibited bidirectional passage across the serous-acinar barrier that was disproportional to the passage of a cell impermeable chemical (lucifer yellow), consistent with a hypothesized passive diffusion process. CPF was metabolized to trichlorpyridinol (TCPy) by serous-acinar cells, and TCPy also displayed bidirectional diffusion in the transwell assay. This model system should prove useful as an in vitro screening platform to support the non-invasive monitoring of toxicons and pharmacons in human saliva and provide guidance for development of advanced in vitro screening platforms utilizing primary human salivary gland epithelial cells. C1 [Weber, Thomas J.; Smith, Jordan N.; Carver, Zana A.; Timchalk, Charles] Pacific Northwest Natl Lab, Hlth Impacts & Exposure Sci Grp, 902 Battelle Blvd,790 6th St,J4-02, Richland, WA 99354 USA. RP Weber, TJ (reprint author), Pacific Northwest Natl Lab, Hlth Impacts & Exposure Sci Grp, 902 Battelle Blvd,790 6th St,J4-02, Richland, WA 99354 USA. EM Thomas.Weber@pnnl.gov FU CDC/NIOSH [RO1 OH008173-06] FX This work was supported by a grant from the CDC/NIOSH (RO1 OH008173-06). Chlorpyrifos and its major metabolite trichlorpyridinol (TCPy) were kindly provided by the Dow Chemical Company (Midland, MI, USA). NR 43 TC 0 Z9 0 U1 4 U2 4 PU NATURE PUBLISHING GROUP PI NEW YORK PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA SN 1559-0631 EI 1559-064X J9 J EXPO SCI ENV EPID JI J. Expo. Sci. Environ. Epidemiol. PD JAN-FEB PY 2017 VL 27 IS 1 BP 72 EP 77 DI 10.1038/jes.2015.74 PG 6 WC Environmental Sciences; Public, Environmental & Occupational Health; Toxicology SC Environmental Sciences & Ecology; Public, Environmental & Occupational Health; Toxicology GA EG5KH UT WOS:000391082200010 PM 26555474 ER PT J AU Luscher, DJ Addessio, FL Cawkwell, MJ Ramos, KJ AF Luscher, D. J. Addessio, F. L. Cawkwell, M. J. Ramos, K. J. TI A dislocation density-based continuum model of the anisotropic shock response of single crystal alpha-cyclotrimethylene trinitramine SO JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS LA English DT Article DE Crystal plasticity; Dislocations; RDX; Shock loading ID RDX EXPLOSIVE CRYSTALS; CONSTITUTIVE MODEL; PENTAERYTHRITOL TETRANITRATE; CRYSTALLOGRAPHIC TEXTURE; FCC METALS; ENERGETIC MATERIALS; LOADING CONDITIONS; PLASTICITY; DEFORMATION; DEFECT AB We have developed a model for the finite deformation thermomechanical response of alpha-cyclotrimethylene trinitramine (RDX). Our model accounts for nonlinear thermoelastic lattice deformation through a free energy-based equation of state developed by Cawlcwell et al. (2016) in combination with temperature and pressure dependent elastic constants, as well as dislocation-mediated plastic slip on a set of slip systems motivated by experimental observation. The kinetics of crystal plasticity are modeled using the rowan equation relating slip rate to dislocation density and the dislocation velocity developed by Austin and McDowell (2011), which naturally accounts for transition from thermally activated to dislocation drag limited regimes. Evolution of dislocation density is specified in terms of local ordinary differential equations reflecting dislocation-dislocation interactions. This paper presents details of the theory and parameterization of the model, followed by discussion of simulations of flyer plate impact experiments. Impact conditions explored within this combined simulation and experimental effort span shock pressures ranging from 1 to 3 GPa for four crystallographic orientations and multiple specimen thicknesses. Simulation results generated using this model are shown to be in strong agreement with velocimetry measurements from the corresponding plate impact experiments. Finally, simulation results are used to motivate conclusions about the nature of dislocation-mediated plasticity in RDX. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Luscher, D. J.; Addessio, F. L.; Cawkwell, M. J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Ramos, K. J.] Los Alamos Natl Lab, Explos Sci & Shock Phys Div, Los Alamos, NM 87545 USA. RP Luscher, DJ (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. FU U.S. Department of Energy [DE-AC52-06NA25396]; Laboratory Directed Research and Development (LDRD) program's Exploratory Research project targeting Materials in Extreme Environments [ER20140643] FX This work was performed under the auspices of the U.S. Department of Energy under contract DE-AC52-06NA25396. In particular, the authors are grateful for the support of the Laboratory Directed Research and Development (LDRD) program's Exploratory Research project (ER20140643) targeting Materials in Extreme Environments. The authors are grateful for discussions of dislocation kinetics and interactions with J. Mayeur. NR 67 TC 1 Z9 1 U1 8 U2 8 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0022-5096 EI 1873-4782 J9 J MECH PHYS SOLIDS JI J. Mech. Phys. Solids PD JAN PY 2017 VL 98 BP 63 EP 86 DI 10.1016/j.jmps.2016.09.005 PG 24 WC Materials Science, Multidisciplinary; Mechanics; Physics, Condensed Matter SC Materials Science; Mechanics; Physics GA EG3VN UT WOS:000390972900004 ER PT J AU Finnell, J AF Finnell, Joshua TI 4321 SO LIBRARY JOURNAL LA English DT Book Review C1 [Finnell, Joshua] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. RP Finnell, J (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87544 USA. NR 1 TC 0 Z9 0 U1 0 U2 0 PU REED BUSINESS INFORMATION PI NEW YORK PA 360 PARK AVENUE SOUTH, NEW YORK, NY 10010 USA SN 0363-0277 J9 LIBR J JI Libr. J. PD JAN PY 2017 VL 142 IS 1 BP 84 EP 84 PG 1 WC Information Science & Library Science SC Information Science & Library Science GA EG4AM UT WOS:000390985800075 ER PT J AU Uphoff, H AF Uphoff, Heidi TI The Book Thieves: The Nazi Looting of Europe's Libraries and the Race To Return a Literary Inheritance SO LIBRARY JOURNAL LA English DT Book Review C1 [Uphoff, Heidi] Sandia Natl Labs, Livermore, CA 94550 USA. RP Uphoff, H (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA. NR 1 TC 0 Z9 0 U1 0 U2 0 PU REED BUSINESS INFORMATION PI NEW YORK PA 360 PARK AVENUE SOUTH, NEW YORK, NY 10010 USA SN 0363-0277 J9 LIBR J JI Libr. J. PD JAN PY 2017 VL 142 IS 1 BP 113 EP 113 PG 1 WC Information Science & Library Science SC Information Science & Library Science GA EG4AM UT WOS:000390985800237 ER PT J AU Adamova, D Agakichiev, G Andronic, A Antonczyk, D Appelshauser, H Belaga, V Bielcikova, J Braun-Munzinger, P Busch, O Cherlin, A Damjanovic, S Dietel, T Dietrich, L Drees, A Dubitzky, W Esumi, SI Filimonov, K Fomenko, K Fraenkel, Z Garabatos, C Glassel, P Hering, G Holeczek, J Kalisky, M Karpenko, I Krobath, G Kushpil, V Maas, A Marin, A Milosevic, J Miskowiec, D Panebrattsev, Y Petchenova, O Petracek, V Radomski, S Rak, J Ravinovich, I Rehak, P Sako, H Schmitz, W Schuchmann, S Sedykh, S Shimansky, S Stachel, J Sumbera, M Tilsner, H Tserruya, I Tsiledakis, G Wessels, JP Wienold, T Wurm, JP Yurevich, S Yurevich, V AF Adamova, D. Agakichiev, G. Andronic, A. Antonczyk, D. Appelshaeuser, H. Belaga, V. Bielcikova, J. Braun-Munzinger, P. Busch, O. Cherlin, A. Damjanovic, S. Dietel, T. Dietrich, L. Drees, A. Dubitzky, W. Esumi, S. I. Filimonov, K. Fomenko, K. Fraenkel, Z. Garabatos, C. Glaessel, P. Hering, G. Holeczek, J. Kalisky, M. Karpenko, Iu. Krobath, G. Kushpil, V. Maas, A. Marin, A. Milosevic, J. Miskowiec, D. Panebrattsev, Y. Petchenova, O. Petracek, V. Radomski, S. Rak, J. Ravinovich, I. Rehak, P. Sako, H. Schmitz, W. Schuchmann, S. Sedykh, S. Shimansky, S. Stachel, J. Sumbera, M. Tilsner, H. Tserruya, I. Tsiledakis, G. Wessels, J. P. Wienold, T. Wurm, J. P. Yurevich, S. Yurevich, V. TI Triangular flow of negative pions emitted in PbAu collisions at root s(NN)=17.3 GeV SO NUCLEAR PHYSICS A LA English DT Article DE Triangular flow; SPS; Heavy-ion ID HEAVY-ION COLLISIONS; PLUS AU COLLISIONS; ELLIPTIC FLOW; COLLECTIVE FLOW; BEAM ENERGY; DEPENDENCE; CENTRALITY; ANISOTROPY; MODELS AB Differential triangular flow, v(3)(p(T)), of negative pions is measured at root s(NN) = 17.3 GeV around midrapidity by the CERES/NA45 experiment at CERN in central PbAu collisions in the range 0-30% with a mean centrality of 5.5%. This is the first measurement as a function of transverse momentum of the triangular flow at SPS energies. The p(T) range extends from about 0.05 GeV/c to more than 2 GeV/c. The triangular flow magnitude, corrected for the HBT effects, is smaller by a factor of about 2 than the one measured by the PHENIX experiment at RHIC and the ALICE experiment at the LHC. Within the analyzed range of central collisions no significant centrality dependence is observed. The data are found to be well described by a viscous hydrodynamic calculation combined with an UrQMD cascade model for the late stages. (C) 2016 Elsevier B.V. All rights reserved. C1 [Adamova, D.; Bielcikova, J.; Kushpil, V.; Sumbera, M.] Acad Sci Czech Republic, Inst Nucl Phys, Rez 25068, Czech Republic. [Agakichiev, G.; Belaga, V.; Fomenko, K.; Panebrattsev, Y.; Petchenova, O.; Shimansky, S.; Yurevich, V.] Joint Inst Nucl Res, Dubna 141980, Moscow Region, Russia. [Andronic, A.; Braun-Munzinger, P.; Garabatos, C.; Hering, G.; Holeczek, J.; Kalisky, M.; Maas, A.; Marin, A.; Miskowiec, D.; Radomski, S.; Rak, J.; Sako, H.; Sedykh, S.; Tsiledakis, G.; Yurevich, S.] GSI Darmstadt, Inst Kernphys, D-64291 Darmstadt, Germany. [Antonczyk, D.; Appelshaeuser, H.; Schuchmann, S.] Goethe Univ Frankfurt, Inst Kernphys, D-60438 Frankfurt, Germany. [Bielcikova, J.; Wurm, J. P.] Max Planck Inst Kernphys, D-69117 Heidelberg, Germany. [Bielcikova, J.; Busch, O.; Damjanovic, S.; Dietrich, L.; Dubitzky, W.; Esumi, S. I.; Filimonov, K.; Glaessel, P.; Krobath, G.; Milosevic, J.; Petracek, V.; Schmitz, W.; Stachel, J.; Tilsner, H.; Wienold, T.; Yurevich, S.] Heidelberg Univ, Inst Phys, D-69120 Heidelberg, Germany. [Cherlin, A.; Fraenkel, Z.; Ravinovich, I.; Tserruya, I.] Weizmann Inst Sci, Dept Particle Phys, IL-76100 Rehovot, Israel. [Dietel, T.; Wessels, J. P.] Univ Munster, Inst Kernphys, D-48149 Munster, Germany. [Drees, A.] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11974 USA. [Rehak, P.] Brookhaven Natl Lab, Instrumentat Div, Upton, NY 11973 USA. [Karpenko, Iu.] Frankfurt Inst Adv Studies, Ruth Moufang Str 1, D-60438 Frankfurt, Germany. [Agakichiev, G.] Justus Liebig Univ, Inst Phys 2, D-35392 Giessen, Germany. [Andronic, A.; Braun-Munzinger, P.; Marin, A.; Miskowiec, D.] GSI Helmholtzzentrum Schwerionenforsch, Div Res, D-64291 Darmstadt, Germany. [Andronic, A.; Braun-Munzinger, P.; Marin, A.; Miskowiec, D.] GSI Helmholtzzentrum Schwerionenforsch, Extreme Matter Inst EMMI, D-64291 Darmstadt, Germany. [Esumi, S. I.] Univ Tsukuba, Inst Phys, Tsukuba, Ibaraki, Japan. [Filimonov, K.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Milosevic, J.] Univ Belgrade, Fac Phys, Belgrade 11001, Serbia. [Milosevic, J.] Univ Belgrade, Vinca Inst Nucl Sci, Belgrade 11001, Serbia. [Petracek, V.] Czech Tech Univ, Fac Nucl Sci & Engn, Prague 16636, Czech Republic. [Rak, J.] Univ Jyvaskyla, Dept Phys, Jyvaskyla, Finland. [Dietel, T.] Univ Cape Town, Dept Phys, ZA-7701 Rondebosch, South Africa. [Karpenko, Iu.] Ist Nazl Fis Nucl, Sez Firenze, Via G Sansone 1, I-50019 Florence, Italy. RP Milosevic, J (reprint author), Heidelberg Univ, Inst Phys, D-69120 Heidelberg, Germany.; Milosevic, J (reprint author), Univ Belgrade, Fac Phys, Belgrade 11001, Serbia.; Milosevic, J (reprint author), Univ Belgrade, Vinca Inst Nucl Sci, Belgrade 11001, Serbia. EM Jovan.Milosevic@cern.ch FU Ministry of Education, Science and Technological Development of the Republic of Serbia [171019] FX We are grateful to Pasi Huovinen for his guidance concerning the hydrodynamical calculations to be compared to SPS data and appreciate his critical reading of the manuscript concerning the applied hydrosolver+UrQMD model. We acknowledge the support by the Ministry of Education, Science and Technological Development of the Republic of Serbia throughout the project 171019. NR 44 TC 0 Z9 0 U1 9 U2 9 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0375-9474 EI 1873-1554 J9 NUCL PHYS A JI Nucl. Phys. A PD JAN PY 2017 VL 957 BP 99 EP 108 DI 10.1016/j.nuclphysa.2016.08.002 PG 10 WC Physics, Nuclear SC Physics GA EG1YP UT WOS:000390830600008 ER PT J AU McLerran, L Skokov, VV AF McLerran, Larry Skokov, Vladimir V. TI The MV model of the color glass condensate for a finite number of sources including Coulomb interactions SO NUCLEAR PHYSICS A LA English DT Article DE CGC; High energy heavy-ion collisions ID GLUON DISTRIBUTION-FUNCTIONS; LARGE NUCLEI; P PLUS; COLLISIONS; ASYMMETRIES; EVOLUTION AB We modify the McLerran-Venugopalan model to include only a finite number of sources of color charge. In the effective action for such a system of a finite number of sources, there is a point-like interaction and a Coulombic interaction. The point interaction generates the standard fluctuation term in the McLerran-Venugopalan model. The Coulomb interaction generates the charge screening originating from well known evolution in x. Such a model may be useful for computing angular harmonics of flow measured in high energy hadron collisions for small systems. In this paper we provide a basic formulation of the problem on a lattice. (C) 2016 Elsevier B.V. All rights reserved. C1 [McLerran, Larry] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. [Skokov, Vladimir V.] Brookhaven Natl Lab, RIKEN BNL, Upton, NY 11973 USA. [McLerran, Larry] Cent China Normal Univ, Dept Phys, Wuhan, Peoples R China. [McLerran, Larry] Univ Washington, Inst Nucl Theory, Seattle, WA 98195 USA. RP Skokov, VV (reprint author), Brookhaven Natl Lab, RIKEN BNL, Upton, NY 11973 USA. EM vvskokov@bnl.gov FU Department of Energy [DE-SC0012704] FX The authors are supported under Department of Energy contract number Contract No. DE-SC0012704. NR 17 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0375-9474 EI 1873-1554 J9 NUCL PHYS A JI Nucl. Phys. A PD JAN PY 2017 VL 957 BP 230 EP 239 DI 10.1016/j.nuclphysa.2016.09.004 PG 10 WC Physics, Nuclear SC Physics GA EG1YP UT WOS:000390830600018 ER PT J AU Madland, DG Kahler, AC AF Madland, D. G. Kahler, A. C. TI Refinements in the Los Alamos model of the prompt fission neutron spectrum SO NUCLEAR PHYSICS A LA English DT Article DE Prompt fission neutron spectrum in spontaneous and neutron-induced fission calculated with refined Los Alamos model and compared with experiment ID NUCLEAR-REACTIONS; FRAGMENTS; ENERGY AB This paper presents a number of refinements to the original Los Alamos model of the prompt fission neutron spectrum and average prompt neutron multiplicity as derived in 1982. The four refinements are due to new measurements of the spectrum and related fission observables many of which were not available in 1982. They are also due to a number of detailed studies and comparisons of the model with previous and present experimental results including not only the differential spectrum, but also integral cross sections measured in the field of the differential spectrum. The four refinements are (a) separate neutron contributions in binary fission, (b) departure from statistical equilibrium at scission, (c) fission-fragment nuclear level-density models, and (d) center-of-mass anisotropy. With these refinements, for the first time, good agreement has been obtained for both differential and integral measurements using the same Los Alamos model spectrum. (C) 2016 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). C1 [Madland, D. G.; Kahler, A. C.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Madland, DG (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM dgm@lanl.gov FU U.S. Department of Energy [DE-AC5206NA25396] FX We are grateful to E. Blain, F.-J. Hambsch, N. Kornilov, and A. Vorobyev for providing us with their experimental results and pertinent communications regarding these results; to W. Mannhart for several communications regarding the evaluation of measured integral cross sections and the model-dependent calculation of integral cross sections; to P. Talou for extracting nuclear level-density parameters from the RIPL parameter library; and to R. Haight, A.J. Sierk, P. Moller, and J. Randrup for stimulating discussions. This work was supported by the U.S. Department of Energy (grant no. DE-AC5206NA25396). NR 37 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0375-9474 EI 1873-1554 J9 NUCL PHYS A JI Nucl. Phys. A PD JAN PY 2017 VL 957 BP 289 EP 311 DI 10.1016/j.nuclphysa.2016.09.005 PG 23 WC Physics, Nuclear SC Physics GA EG1YP UT WOS:000390830600022 ER PT J AU Anderson-Cook, CM AF Anderson-Cook, Christine M. TI Optimizing in a complex world: A statistician's role in decision making SO QUALITY ENGINEERING LA English DT Article DE desirability functions; DMRCS; multiple objectives; Pareto front ID PARETO FRONT OPTIMIZATION; RESPONSE-SURFACE DESIGN; MULTIPLE CRITERIA; VARIABILITY; RELIABILITY; MODEL AB As applied statisticians increasingly participate as active members of problem-solving and decision-making teams, our role continues to evolve. Historically, we may have been seen as those who can help with data collection strategies or answer a specific question from a set of data. Nowadays, we are, or strive to be, more deeply involved throughout the entire problem-solving process. An emerging role is to provide a set of leading choices from which subject matter experts and managers can choose to make informed decisions. A key to success is to provide vehicles for understanding the trade-offs between candidates and interpreting the merits of each choice in the context of the decision makers' priorities. To achieve this objective, it is helpful to be able (a) to help subject matter experts identify quantitative criteria that match their priorities, (b) eliminate non-competitive choices through the use of a Pareto front, and (c) provide summary tools from which the trade-offs between alternatives can be quantitatively evaluated and discussed. A structured but flexible process for contributing to team decisions is described for situations when all choices can easily be enumerated as well as when a search algorithm to explore a vast number of potential candidates is required. A collection of diverse examples ranging from model selection, through multiple response optimization, and designing an experiment illustrate the approach. C1 [Anderson-Cook, Christine M.] Los Alamos Natl Lab, Stat Sci Grp, POB 1663,MS F660, Los Alamos, NM 87545 USA. RP Anderson-Cook, CM (reprint author), Los Alamos Natl Lab, Stat Sci Grp, POB 1663,MS F660, Los Alamos, NM 87545 USA. EM candcook@lanl.gov NR 36 TC 1 Z9 1 U1 5 U2 5 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 0898-2112 EI 1532-4222 J9 QUAL ENG JI Qual. Eng. PY 2017 VL 29 IS 1 BP 27 EP 41 DI 10.1080/08982112.2016.1217120 PG 15 WC Engineering, Industrial; Statistics & Probability SC Engineering; Mathematics GA EG2SR UT WOS:000390894900006 ER PT J AU Anderson-Cook, CM AF Anderson-Cook, Christine M. TI Rejoinder SO QUALITY ENGINEERING LA English DT Editorial Material C1 [Anderson-Cook, Christine M.] Los Alamos Natl Lab, Stat Sci Grp, POB 1663,MS F600, Los Alamos, NM 87545 USA. RP Anderson-Cook, CM (reprint author), Los Alamos Natl Lab, Stat Sci Grp, POB 1663,MS F600, Los Alamos, NM 87545 USA. EM candcook@lanl.gov NR 3 TC 0 Z9 0 U1 2 U2 2 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 0898-2112 EI 1532-4222 J9 QUAL ENG JI Qual. Eng. PY 2017 VL 29 IS 1 BP 54 EP 56 DI 10.1080/08982112.2016.1219545 PG 3 WC Engineering, Industrial; Statistics & Probability SC Engineering; Mathematics GA EG2SR UT WOS:000390894900011 ER PT J AU Mills-Davies, N Butler, D Norton, E Thompson, D Sarwar, M Guo, J Gill, R Azim, N Coker, A Wood, SP Erskine, PT Coates, L Cooper, JB Rashid, N Akhtar, M Shoolingin-Jordan, PM AF Mills-Davies, N. Butler, D. Norton, E. Thompson, D. Sarwar, M. Guo, J. Gill, R. Azim, N. Coker, A. Wood, S. P. Erskine, P. T. Coates, L. Cooper, J. B. Rashid, N. Akhtar, M. Shoolingin-Jordan, P. M. TI Structural studies of substrate and product complexes of 5-aminolaevulinic acid dehydratase from humans, Escherichia coli and the hyperthermophile Pyrobaculum calidifontis SO ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY LA English DT Article DE tetrapyrrole biosynthesis; chlorophyll; haem; 5-aminolaevulinic acid dehydratase; porphobilinogen synthase; protein crystallization; X-ray structure; TIM-barrel fold; thermostability; product complex ID X-RAY-STRUCTURE; DELTA-AMINOLEVULINIC-ACID; HUMAN PORPHOBILINOGEN SYNTHASE; METAL-BINDING DOMAIN; 280000-DALTON PROTEIN; TETRAPYRROLE BIOSYNTHESIS; STRUCTURE VALIDATION; ANGSTROM RESOLUTION; CATALYZED REACTION; HUMAN-ERYTHROCYTES AB A number of X-ray analyses of an enzyme involved in a key early stage of tetrapyrrole biosynthesis are reported. Two structures of human 5-aminolaevulinate dehydratase (ALAD), native and recombinant, have been determined at 2.8 angstrom resolution, showing that the enzyme adopts an octameric quaternary structure in accord with previously published analyses of the enzyme from a range of other species. However, this is in contrast to the finding that a diseaserelated F12L mutant of the human enzyme uniquely forms hexamers [Breinig et al. (2003), Nature Struct. Biol. 10, 757-763]. Monomers of all ALADs adopt the TIM-barrel fold; the subunit conformation that assembles into the octamer includes the N-terminal tail of one monomer curled around the (alpha/beta)(8) barrel of a neighbouring monomer. Both crystal forms of the human enzyme possess two monomers per asymmetric unit, termed A and B. In the native enzyme there are a number of distinct structural differences between the A and B monomers, with the latter exhibiting greater disorder in a number of loop regions and in the active site. In contrast, the second monomer of the recombinant enzyme appears to be better defined and the active site of both monomers clearly possesses a zinc ion which is bound by three conserved cysteine residues. In native human ALAD, the A monomer also has a ligand resembling the substrate ALAwhich is covalently bound by a Schiff base to one of the active-site lysines (Lys252) and is held in place by an ordered active-site loop. In contrast, these features of the active-site structure are disordered or absent in the B subunit of the native human enzyme. The octameric structure of the zinc-dependent ALAD from the hyperthermophile Pyrobaculum calidifontis is also reported at a somewhat lower resolution of 3.5 angstrom. Finally, the details are presented of a high-resolution structure of the Escherichia coli ALAD enzyme co-crystallized with a noncovalently bound moiety of the product, porphobilinogen (PBG). This structure reveals that the pyrrole side-chain amino group is datively bound to the active-site zinc ion and that the PBG carboxylates interact with the enzyme via hydrogen bonds and salt bridges with invariant residues. A number of hydrogen-bond interactions that were previously observed in the structure of yeast ALAD with a cyclic intermediate resembling the product PBG appear to be weaker in the new structure, suggesting that these interactions are only optimal in the transition state. C1 [Mills-Davies, N.; Butler, D.; Norton, E.; Thompson, D.; Sarwar, M.; Shoolingin-Jordan, P. M.] Univ Southampton, Sch Biol Sci, Southampton SO16 1BJ, England. [Guo, J.; Gill, R.; Coker, A.; Wood, S. P.; Erskine, P. T.; Cooper, J. B.] UCL, Div Med, Wolfson Inst Biomed Res, Lab Prot Crystallog,Drug Discovery Grp, London WC1E 6BT, England. [Azim, N.; Rashid, N.; Akhtar, M.] Univ Punjab, Sch Biol Sci, Lahore 54590, Pakistan. [Erskine, P. T.; Cooper, J. B.] Univ London, Dept Biol Sci, Malet St, London WC1E 7HX, England. [Coates, L.] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. RP Cooper, JB (reprint author), UCL, Div Med, Wolfson Inst Biomed Res, Lab Prot Crystallog,Drug Discovery Grp, London WC1E 6BT, England.; Cooper, JB (reprint author), Univ London, Dept Biol Sci, Malet St, London WC1E 7HX, England. EM jon.cooper@ucl.ac.uk OI Coker, Alun/0000-0001-7385-0143; Guo, Jingxu/0000-0002-1568-4842 FU UK Biotechnology and Biological Sciences Research Council (BBSRC) FX Parts of this work have been funded in the past by the UK Biotechnology and Biological Sciences Research Council (BBSRC). We gratefully acknowledge the UK Science and Technology Facilities Council (STFC), the European Molecular Biology Laboratory at the Deutsches Elektronen-Synchrotron (DESY), Hamburg and the European Synchrotron Radiation Facility (ESRF), Grenoble for synchrotron beam time and associated user support. We are very grateful to the anonymous referee who contributed some rewritten paragraphs to the revised manuscript. NR 82 TC 0 Z9 0 U1 1 U2 1 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2059-7983 J9 ACTA CRYSTALLOGR D JI Acta Crystallogr. Sect. D-Struct. Biol. PD JAN PY 2017 VL 73 BP 9 EP 21 DI 10.1107/S2059798316019525 PN 1 PG 13 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA EF8GG UT WOS:000390566600002 PM 28045381 ER PT J AU Zheng, M Reimers, JR Waller, MP Afonine, PV AF Zheng, Min Reimers, Jeffrey R. Waller, Mark P. Afonine, Pavel V. TI Q vertical bar R: quantum-based refinement SO ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY LA English DT Article DE quantum refinement; structural biology; X-ray diffraction; neutron diffraction; cryo-EM; cctbx; Q|R ID CRYSTALLOGRAPHIC STRUCTURE REFINEMENT; MOLECULAR-MECHANICS CALCULATIONS; PROTEIN CRYSTAL-STRUCTURES; MACROMOLECULAR REFINEMENT; ENERGY RESTRAINTS; LONDON-DISPERSION; DATA-BANK; CRYO-EM; OPTIMIZATION; RESOLUTION AB Quantum-based refinement utilizes chemical restraints derived from quantum-chemical methods instead of the standard parameterized library-based restraints used in refinement packages. The motivation is twofold: firstly, the restraints have the potential to be more accurate, and secondly, the restraints can be more easily applied to new molecules such as drugs or novel cofactors. Here, a new project called Q| R aimed at developing quantum-based refinement of biomacromolecules is under active development by researchers at Shanghai University together with PHENIX developers. The central focus of this longterm project is to develop software that is built on top of open-source components. A development version of Q|R was used to compare quantumbased refinements with standard refinement using a small model system. C1 [Zheng, Min; Reimers, Jeffrey R.; Waller, Mark P.; Afonine, Pavel V.] Shanghai Univ, Dept Phys, Shanghai 200444, Peoples R China. [Zheng, Min; Reimers, Jeffrey R.; Waller, Mark P.; Afonine, Pavel V.] Shanghai Univ, Int Ctr Quantum & Mol Struct, Shanghai 200444, Peoples R China. [Zheng, Min; Waller, Mark P.] Westfal Wilhelms Univ Munster, Theoret Organ Chem, Organisch Chem Inst, Corrensstr 40, D-48149 Munster, Germany. [Zheng, Min; Waller, Mark P.] Westfal Wilhelms Univ Munster, Ctr Multiscale Theory & Computat, Corrensstr 40, D-48149 Munster, Germany. [Reimers, Jeffrey R.] Univ Technol Sydney, Sch Math & Phys Sci, Sydney, NSW 2007, Australia. [Afonine, Pavel V.] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. RP Waller, MP; Afonine, PV (reprint author), Shanghai Univ, Dept Phys, Shanghai 200444, Peoples R China.; Waller, MP; Afonine, PV (reprint author), Shanghai Univ, Int Ctr Quantum & Mol Struct, Shanghai 200444, Peoples R China.; Waller, MP (reprint author), Westfal Wilhelms Univ Munster, Theoret Organ Chem, Organisch Chem Inst, Corrensstr 40, D-48149 Munster, Germany.; Waller, MP (reprint author), Westfal Wilhelms Univ Munster, Ctr Multiscale Theory & Computat, Corrensstr 40, D-48149 Munster, Germany.; Afonine, PV (reprint author), Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. EM waller@shu.edu.cn; pafonine@lbl.gov FU Deutsche Forschungsgemeinschaft (DFG) [SFB858]; Shanghai Eastern Scholar Program; NIH [GM063210]; ICQMS FX MZ and MPW would like to acknowledge financial support from the Deutsche Forschungsgemeinschaft (DFG) for funding from the SFB858 project. MPW would like to acknowledge support from the Shanghai Eastern Scholar Program. PVA thanks the NIH (grant GM063210) and the PHENIX Industrial Consortium. PyMOL (http://www.pymol.org) was used for molecular graphics. ICQMS is gratefully acknowledged for support. NR 58 TC 0 Z9 0 U1 1 U2 1 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2059-7983 J9 ACTA CRYSTALLOGR D JI Acta Crystallogr. Sect. D-Struct. Biol. PD JAN PY 2017 VL 73 BP 45 EP 52 DI 10.1107/S2059798316019847 PN 1 PG 8 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA EF8GG UT WOS:000390566600005 PM 28045384 ER PT S AU Raybourn, EM AF Raybourn, Elaine M. BE Schatz, S Hoffman, M TI Toward Culturally-Aware, Next Generation Learning Ecosystems SO ADVANCES IN CROSS-CULTURAL DECISION MAKING SE Advances in Intelligent Systems and Computing LA English DT Proceedings Paper CT International Conference on Cross-Cultural Decision Making (CCDM) CY JUL 27-31, 2016 CL FL DE Transmedia learning; Ecosystems; Intercultural communication AB Next generation learning ecosystems will be comprised of intelligent, adaptive environments that utilize one's cultural footprints to co-create shared narratives and facilitate intercultural understanding. The present paper discusses why digital footprints, cultural signposts, intercultural agents, and transmedia learning are needed to realize relevant learning in virtual environments. The paper introduces notions that may impact the design of culturally-aware information technology for distributed learning are presented. C1 [Raybourn, Elaine M.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Raybourn, EM (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM emraybo@sandia.gov NR 12 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER INT PUBLISHING AG PI CHAM PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND SN 2194-5357 BN 978-3-319-41636-6; 978-3-319-41635-9 J9 ADV INTELL SYST PY 2017 VL 480 BP 173 EP 181 DI 10.1007/978-3-319-41636-6_14 PG 9 WC Computer Science, Artificial Intelligence SC Computer Science GA BG6RM UT WOS:000390837000014 ER PT S AU Hahn, HA AF Hahn, Heidi Ann BE Schatz, S Hoffman, M TI The Conundrum of Verification and Validation of Social Science-Based Models Redux SO ADVANCES IN CROSS-CULTURAL DECISION MAKING SE Advances in Intelligent Systems and Computing LA English DT Proceedings Paper CT International Conference on Cross-Cultural Decision Making (CCDM) CY JUL 27-31, 2016 CL FL DE Verification and validation; Social Science-Based models; Extensible logic models AB In systems engineering, the definitions of "verification" and "validation" are settled; consistent with the US Department of Defense's (Department of Defense, [1]) definitions; and distinct from one another. This distinction blurs in the V&V of social science-based models. Unlike physics-based models, the theoretical underpinnings of social science models are not readily verified through observation of real-world events or empirical testing. Hence, they are often contested. When experts do not agree on what the right thing to do is, determining that the model is built right (verification) and that the right thing has been built (validation) cannot be separated (Verification as a form of validation: deepening theory to broaden application of dod protocols to the social sciences, [2]). This paper updates an earlier one (The conundrum of verification and validation of social science-based models, [3]), that reviewed the literature on V&V of models and outlined future directions, and describes the experiences LANL researchers have had with the V&V of extensible logic models (https://www.orau.gov/dhssummit/2009/presentations/march18/plenary/shevitz_mar18.pdf, [4]) used to evaluate the efficacy of various technologies in countering national security threats. C1 [Hahn, Heidi Ann] LANL, POB 1663,MS F696, Los Alamos, NM 87545 USA. RP Hahn, HA (reprint author), LANL, POB 1663,MS F696, Los Alamos, NM 87545 USA. EM hahn@lanl.gov NR 12 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER INT PUBLISHING AG PI CHAM PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND SN 2194-5357 BN 978-3-319-41636-6; 978-3-319-41635-9 J9 ADV INTELL SYST PY 2017 VL 480 BP 279 EP 292 DI 10.1007/978-3-319-41636-6_23 PG 14 WC Computer Science, Artificial Intelligence SC Computer Science GA BG6RM UT WOS:000390837000023 ER PT S AU Williams, GR Bernard, ML Jeffers, RF AF Williams, Grace-Rose Bernard, Michael L. Jeffers, Robert F. BE Schatz, S Hoffman, M TI Examining the, Ideological, Sociopolitical, and Contextual Factors Underlying the Appeal of Extremism SO ADVANCES IN CROSS-CULTURAL DECISION MAKING SE Advances in Intelligent Systems and Computing LA English DT Proceedings Paper CT International Conference on Cross-Cultural Decision Making (CCDM) CY JUL 27-31, 2016 CL FL DE Extremism; Religious ideology; Terrorist behavior; Violent extremist organizations ID GROUP POLARIZATION; RELATIVE DEPRIVATION; IDENTITY; SELF; PERCEPTION; ATTITUDES; POLITICS AB This paper discusses and seeks to synthesize theories regarding the role of ideology and psychosocial contextual factors in shaping motivations and behaviors of individuals within violent extremist movements. To better understand how these factors give birth to and nurture extremist social movements, theory from a multitude of disciplines was incorporated into a conceptual model of the drivers associated with terrorist behaviors. This model draws upon empirically supported theoretical notions, such as the violation of socioeconomic and geopolitical expectations, the concept of perceived threat, one's mental construction of the world and group polarization. It also draws upon the importance of one's social identity, sense of belonging, and the perceived "glamour" associated with extremist group behaviors. C1 [Williams, Grace-Rose] Def Sci Technol Lab, Porton Down, Wilts, England. [Bernard, Michael L.; Jeffers, Robert F.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Williams, GR (reprint author), Def Sci Technol Lab, Porton Down, Wilts, England.; Bernard, ML; Jeffers, RF (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM grwilliams1@dstl.gov.uk; mlberna@sandia.gov; rfjeffe@sandia.gov NR 45 TC 0 Z9 0 U1 4 U2 4 PU SPRINGER INT PUBLISHING AG PI CHAM PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND SN 2194-5357 BN 978-3-319-41636-6; 978-3-319-41635-9 J9 ADV INTELL SYST PY 2017 VL 480 BP 307 EP 319 DI 10.1007/978-3-319-41636-6_25 PG 13 WC Computer Science, Artificial Intelligence SC Computer Science GA BG6RM UT WOS:000390837000025 ER PT S AU Naugle, AB Bernard, ML AF Naugle, Asmeret Bier Bernard, Michael L. BE Schatz, S Hoffman, M TI Using Computational Modeling to Examine Shifts Towards Extremist Behaviors in European Diaspora Communities SO ADVANCES IN CROSS-CULTURAL DECISION MAKING SE Advances in Intelligent Systems and Computing LA English DT Proceedings Paper CT International Conference on Cross-Cultural Decision Making (CCDM) CY JUL 27-31, 2016 CL FL DE Diaspora; European diaspora; Extremism; Violent extremist organizations AB We created a simulation model to investigate potential links between the actions of violent extremist organizations (VEOs), people in the VEO's home country, and diaspora communities from that country living in the West. We created this model using the DYMATICA framework, which uses a hybrid cognitive-system dynamics modeling strategy to simulate behaviors based on psycho-social theory. Initial results of the model are given, focusing on increases to VEO funding and recruiting resulting from an invasion of the VEO's home country. Western intervention, prejudice, and economic drivers are also considered. C1 [Naugle, Asmeret Bier; Bernard, Michael L.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Naugle, AB (reprint author), Sandia Natl Labs, Albuquerque, NM 87185 USA. EM abier@sandia.gov; mlberna@sandia.gov NR 15 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER INT PUBLISHING AG PI CHAM PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND SN 2194-5357 BN 978-3-319-41636-6; 978-3-319-41635-9 J9 ADV INTELL SYST PY 2017 VL 480 BP 321 EP 332 DI 10.1007/978-3-319-41636-6_26 PG 12 WC Computer Science, Artificial Intelligence SC Computer Science GA BG6RM UT WOS:000390837000026 ER PT S AU Spielman, Z Hill, R LeBlanc, K Rice, B Bower, G Joe, J Powers, D AF Spielman, Zachary Hill, Rachael LeBlanc, Katya Rice, Brandon Bower, Gordon Joe, Jeffrey Powers, David BE Cetiner, SM Fechtelkotter, P Legatt, M TI Full Scale Evaluation of How Task-Based Overview Displays Impact Operator Workload and Situation Awareness When in Emergency Procedure Space SO ADVANCES IN HUMAN FACTORS IN ENERGY: OIL, GAS, NUCLEAR AND ELECTRIC POWER INDUSTRIES SE Advances in Intelligent Systems and Computing LA English DT Proceedings Paper CT 7th International Conference on Applied Human Factors and Ergonomics / International Conference on Human Factors in Energy - Oil, Gas, Nuclear and Electric Power Industries CY JUL 27-31, 2016 CL Bay Lake, FL DE Nuclear power plant; Control room; HIS; Automation; Human-automation collaboration; Human performance; Situation awareness; Overview displays; Workload AB Control room modernization is critical to extending the life of the 99 operating commercial nuclear power plants (NPP) within the United States. However, due to the lack of evidence demonstrating the efficiency and effectiveness of recent candidate technologies, current NPP control rooms operate without the benefit of various newer technologies now available. As nuclear power plants begin to extend their licenses to continue operating for another 20 years, there is increased interest in modernizing the control room and supplementing the existing control boards with advanced technologies. As part of a series of studies investigating the benefits of advanced control room technologies, the researchers conducted an experimental study to observe the effect of Task-Based Overview Displays (TODs) on operator workload and situation awareness (SA) while completing typical operating scenarios. Researchers employed the Situation Awareness Rating Technique (SART) and the NASA Task Load Index (TLX) as construct measures. C1 [Spielman, Zachary; Hill, Rachael; LeBlanc, Katya; Rice, Brandon; Bower, Gordon; Joe, Jeffrey; Powers, David] Idaho Natl Lab, 2525 Fremont Ave,POB 1625, Idaho Falls, ID 83415 USA. RP Spielman, Z (reprint author), Idaho Natl Lab, 2525 Fremont Ave,POB 1625, Idaho Falls, ID 83415 USA. EM zachary.spielman@inl.gov; rachael.hill@inl.gov; katya.leblanc@inl.gov; brandon.rice@inl.gov; gordon.bower@inl.gov; jeffrey.joe@inl.gov NR 7 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER INT PUBLISHING AG PI CHAM PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND SN 2194-5357 BN 978-3-319-41950-3; 978-3-319-41949-7 J9 ADV INTELL SYST PY 2017 VL 495 BP 15 EP 27 DI 10.1007/978-3-319-41950-3_2 PG 13 WC Computer Science, Artificial Intelligence; Engineering, Ocean; Mineralogy SC Computer Science; Engineering; Mineralogy GA BG6SD UT WOS:000390838600002 ER PT S AU Adams, SS Hannigan, FP AF Adams, Susan Stevens Hannigan, Francis P. BE Cetiner, SM Fechtelkotter, P Legatt, M TI Defining Expertise in the Electric Grid Control Room SO ADVANCES IN HUMAN FACTORS IN ENERGY: OIL, GAS, NUCLEAR AND ELECTRIC POWER INDUSTRIES SE Advances in Intelligent Systems and Computing LA English DT Proceedings Paper CT 7th International Conference on Applied Human Factors and Ergonomics / International Conference on Human Factors in Energy - Oil, Gas, Nuclear and Electric Power Industries CY JUL 27-31, 2016 CL Bay Lake, FL DE Human factors; Expertise; Power grid; Control room ID DECISION-MAKING; PERFORMANCE AB Electric distribution utilities are on the brink of a paradigm shift to smart grids, which will incorporate new technologies and fundamentally change control room operations. Expertise in the control room, which has never been well defined, must be characterized in order to understand how this shift will impact control room operations and operator performance. In this study, the authors collaborated with a utility company in Vermont to define and understand expertise in distribution control room operations. The authors interviewed distribution control room operators, HR personnel, and managers and concluded that a control room expert is someone who has 7-9 years' experience in the control room and possesses certain traits, such as the ability to remain calm under pressure, effectively multi-task and quickly synthesize large amounts of data. This work has implications for control room operator training and how expertise is defined in the control room domain. C1 [Adams, Susan Stevens] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Hannigan, Francis P.] Quantum Improvements Consulting, 3259 Progress Dr, Orlando, FL USA. RP Adams, SS (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM smsteve@sandia.gov; fhannigan@quantumimprovements.net NR 26 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER INT PUBLISHING AG PI CHAM PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND SN 2194-5357 BN 978-3-319-41950-3; 978-3-319-41949-7 J9 ADV INTELL SYST PY 2017 VL 495 BP 69 EP 77 DI 10.1007/978-3-319-41950-3_6 PG 9 WC Computer Science, Artificial Intelligence; Engineering, Ocean; Mineralogy SC Computer Science; Engineering; Mineralogy GA BG6SD UT WOS:000390838600006 ER PT S AU Boring, R Lau, N AF Boring, Ronald Lau, Nathan BE Cetiner, SM Fechtelkotter, P Legatt, M TI Measurement Sufficiency Versus Completeness: Integrating Safety Cases into Verification and Validation in Nuclear Control Room Modernization SO ADVANCES IN HUMAN FACTORS IN ENERGY: OIL, GAS, NUCLEAR AND ELECTRIC POWER INDUSTRIES SE Advances in Intelligent Systems and Computing LA English DT Proceedings Paper CT 7th International Conference on Applied Human Factors and Ergonomics / International Conference on Human Factors in Energy - Oil, Gas, Nuclear and Electric Power Industries CY JUL 27-31, 2016 CL Bay Lake, FL DE Verification; Validation; Integrated system validation; Safety case; Control room; Nuclear power plant; Human factors AB This paper reviews verification and validation (V&V) as applied in the context of nuclear power plant control room modernization. A common approach for V&V is summative or late-stage evaluation of the finalized design through a process called integrated system validation. Yet, common practice in user-centered design is to conduct evaluations early on in-progress system prototypes. Iterative, early-stage evaluation can form the basis of a safety case argument to ensure the regulatory acceptability of the new human-machine interface in the control room. It is argued that a series of formative evaluations provide more complete evidence of the safety of the new system than does a single summative evaluation. C1 [Boring, Ronald] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Lau, Nathan] Virginia Polytech Inst & State Univ, Blacksburg, VA USA. RP Boring, R (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA. EM ronald.boring@inl.gov; nathan.lau@vt.edu NR 20 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER INT PUBLISHING AG PI CHAM PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND SN 2194-5357 BN 978-3-319-41950-3; 978-3-319-41949-7 J9 ADV INTELL SYST PY 2017 VL 495 BP 79 EP 90 DI 10.1007/978-3-319-41950-3_7 PG 12 WC Computer Science, Artificial Intelligence; Engineering, Ocean; Mineralogy SC Computer Science; Engineering; Mineralogy GA BG6SD UT WOS:000390838600007 ER PT S AU Coles, GA Dalton, AC Branch, KM Prasad, R Kohn, NP Bittner, AC AF Coles, Garill A. Dalton, Angela C. Branch, Kristi M. Prasad, Rajiv Kohn, Nancy P. Bittner, Alvah C. BE Cetiner, SM Fechtelkotter, P Legatt, M TI Framework for Evaluating the Impact of Environmental Conditions on Manual Actions SO ADVANCES IN HUMAN FACTORS IN ENERGY: OIL, GAS, NUCLEAR AND ELECTRIC POWER INDUSTRIES SE Advances in Intelligent Systems and Computing LA English DT Proceedings Paper CT 7th International Conference on Applied Human Factors and Ergonomics / International Conference on Human Factors in Energy - Oil, Gas, Nuclear and Electric Power Industries CY JUL 27-31, 2016 CL Bay Lake, FL DE Human performance; Manual actions; Environmental conditions; Flood protection and mitigation; Nuclear power plants AB Ensuring successful protection from and mitigation of external floods at nuclear power plants (NPPs) has received increasing attention in the wake of the Fukushima nuclear accident. Following the incident, the U.S. Nuclear Regulatory Commission (NRC) required all operating U.S. NPPs to identify nonconforming conditions and to verify the adequacy of monitoring and response procedures. Additional NRC initiatives aim to ensure that manual actions, i.e. actions taken outside of the main control room for flood protection and mitigation, are both feasible and reliable. We developed a framework to identify the key components and relationships required for an analytical approach or model to assess the impacts of environmental conditions (ECs) on the ability of individuals to perform flood protection and mitigation manual actions. C1 [Coles, Garill A.; Dalton, Angela C.; Prasad, Rajiv] Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA. [Branch, Kristi M.] PNNL, 100 Dexter Ave N 400, Seattle, WA 98109 USA. [Kohn, Nancy P.] PNNL, 1529 W Sequim Bay Rd, Sequim, WA 98382 USA. [Bittner, Alvah C.] Bittner & Associates, 13839 SE 260th St, Kent, WA 98042 USA. RP Prasad, R (reprint author), Pacific Northwest Natl Lab, POB 999, Richland, WA 99352 USA. EM Garill.Coles@PNNL.gov; Angela.Dalton@PNNL.gov; Kristi.Branch@PNNL.gov; Rajiv.Prasad@PNNL.gov; Nancy.Kohn@PNNL.gov; DrBittner@comcast.net NR 13 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER INT PUBLISHING AG PI CHAM PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND SN 2194-5357 BN 978-3-319-41950-3; 978-3-319-41949-7 J9 ADV INTELL SYST PY 2017 VL 495 BP 157 EP 169 DI 10.1007/978-3-319-41950-3_14 PG 13 WC Computer Science, Artificial Intelligence; Engineering, Ocean; Mineralogy SC Computer Science; Engineering; Mineralogy GA BG6SD UT WOS:000390838600014 ER PT S AU Joe, JC Boring, RL AF Joe, Jeffrey C. Boring, Ronald L. BE Cetiner, SM Fechtelkotter, P Legatt, M TI Using the Human Systems Simulation Laboratory at Idaho National Laboratory for Safety Focused Research SO ADVANCES IN HUMAN FACTORS IN ENERGY: OIL, GAS, NUCLEAR AND ELECTRIC POWER INDUSTRIES SE Advances in Intelligent Systems and Computing LA English DT Proceedings Paper CT 7th International Conference on Applied Human Factors and Ergonomics / International Conference on Human Factors in Energy - Oil, Gas, Nuclear and Electric Power Industries CY JUL 27-31, 2016 CL Bay Lake, FL DE Human factors; Nuclear power plant; Control room modernization; Instrumentation and control systems upgrades AB Under the United States (U.S.) Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) program, researchers at Idaho National Laboratory (INL) have been using the Human Systems Simulation Laboratory (HSSL) to conduct critical safety focused Human Factors research and development (R&D) for the nuclear industry. The LWRS program has the overall objective to develop the scientific basis to extend existing nuclear power plant (NPP) operating life beyond the current 60-year licensing period and to ensure their long-term reliability, productivity, safety, and security. One focus area for LWRS is the NPP main control room (MCR), because many of the instrumentation and control (I&C) system technologies installed in the MCR, while highly reliable and safe, are now difficult to replace and are therefore limiting the operating life of the NPP. This paper describes how INL researchers use the HSSL to conduct Human Factors R&D on modernizing or upgrading these I&C systems in a step-wise manner, and how the HSSL has addressed a significant gap in the process for upgrading systems and technologies that are built to last, and therefore require careful integration of analog and new advanced digital technologies. C1 [Joe, Jeffrey C.; Boring, Ronald L.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Joe, JC (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA. EM Jeffrey.Joe@inl.gov; Ronald.Boring@inl.gov NR 19 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER INT PUBLISHING AG PI CHAM PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND SN 2194-5357 BN 978-3-319-41950-3; 978-3-319-41949-7 J9 ADV INTELL SYST PY 2017 VL 495 BP 193 EP 201 DI 10.1007/978-3-319-41950-3_17 PG 9 WC Computer Science, Artificial Intelligence; Engineering, Ocean; Mineralogy SC Computer Science; Engineering; Mineralogy GA BG6SD UT WOS:000390838600017 ER PT S AU Abbott, RG Moyer, E Forsythe, C AF Abbott, Robert G. Moyer, Eric Forsythe, Chris BE Hale, KS Stanney, KM TI Measuring the After-Effects of Disruption on Task Performance SO ADVANCES IN NEUROERGONOMICS AND COGNITIVE ENGINEERING SE Advances in Intelligent Systems and Computing LA English DT Proceedings Paper CT 7th International Conference on Applied Human Factors and Ergonomics (AHFE) / International Conference on Neuroergonomics and Cognitive Engineering CY JUL 27-31, 2016 CL Bay Lake, FL DE Human factors; Multitasking; Interruption; Disruption AB In many settings, multi-tasking and interruption are commonplace. Multi-tasking has been a popular subject of recent research, but a multitasking paradigm normally allows the subject some control over the timing of the task switch. In this paper we focus on interruptions-situations in which the subject has no control over the timing of task switches. We consider three types of task: verbal (reading comprehension), visual search, and monitoring/situation awareness. Using interruptions from 30 s to 2 min in duration, we found a significant effect in each case, but with different effect sizes. For the situation awareness task, we experimented with interruptions of varying duration and found a non-linear relation between the duration of the interruption and its after-effect on performance, which may correspond to a task-dependent interruption threshold, which is lower for more dynamic tasks. C1 [Abbott, Robert G.; Moyer, Eric; Forsythe, Chris] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Abbott, RG (reprint author), Sandia Natl Labs, Albuquerque, NM 87185 USA. EM rgabbot@sandia.gov NR 3 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER INT PUBLISHING AG PI CHAM PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND SN 2194-5357 BN 978-3-319-41691-5; 978-3-319-41690-8 J9 ADV INTELL SYST PY 2017 VL 488 BP 351 EP 360 DI 10.1007/978-3-319-41691-5_30 PG 10 WC Computer Science, Artificial Intelligence; Neurosciences SC Computer Science; Neurosciences & Neurology GA BG6SA UT WOS:000390838300030 ER PT S AU Tolston, MT Finomore, V Funke, GJ Mancuso, V Brown, R Menke, L Riley, MA AF Tolston, Michael T. Finomore, Victor Funke, Gregory J. Mancuso, Vincent Brown, Rebecca Menke, Lauren Riley, Michael A. BE Hale, KS Stanney, KM TI Effects of Biasing Information on the Conceptual Structure of Team Communications SO ADVANCES IN NEUROERGONOMICS AND COGNITIVE ENGINEERING SE Advances in Intelligent Systems and Computing LA English DT Proceedings Paper CT 7th International Conference on Applied Human Factors and Ergonomics (AHFE) / International Conference on Neuroergonomics and Cognitive Engineering CY JUL 27-31, 2016 CL Bay Lake, FL DE Teams; Team cognition; Team performance; Conceptual recurrence analysis ID INTUITION; COGNITION; JUDGMENT; SYSTEMS; BIASES AB This study evaluated the effect of biasing information on team communication and cognition in a distributed team decision-making task. Teams received misleading or irrelevant information (control) either early or late in their information queue, and Conceptual Recurrence Analysis (CRA) was used to quantify conceptual structure in team communications. Teams in the Late condition produced a significantly greater proportion of conceptually similar utterances than teams in the Early or Control conditions. There was also a trend in the Early condition for utterances to be more conceptually similar than those in the Late condition. Additionally, the persistence of misleading information was affected by condition: teams in the Late condition were still discussing misleading information in the second half of the experiment, but teams in the Early condition were not. We take this as evidence that receiving misleading information later in the queue decreased the focus of team conversation. C1 [Tolston, Michael T.] Oak Ridge Inst Sci & Educ, Wright Patterson AFB, OH 45433 USA. [Finomore, Victor; Funke, Gregory J.] US Air Force, Res Lab, Wright Patterson AFB, OH 45433 USA. [Mancuso, Vincent] MIT, Lincoln Lab, 244 Wood St, Lexington, MA 02173 USA. [Brown, Rebecca; Menke, Lauren] Ball Aerosp & Technol Corp, Fairborn, OH USA. [Riley, Michael A.] Univ Cincinnati, Cincinnati, OH USA. RP Tolston, MT (reprint author), Oak Ridge Inst Sci & Educ, Wright Patterson AFB, OH 45433 USA. EM michale.tolston.ctr@us.af.mil NR 19 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER INT PUBLISHING AG PI CHAM PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND SN 2194-5357 BN 978-3-319-41691-5; 978-3-319-41690-8 J9 ADV INTELL SYST PY 2017 VL 488 BP 433 EP 445 DI 10.1007/978-3-319-41691-5_37 PG 13 WC Computer Science, Artificial Intelligence; Neurosciences SC Computer Science; Neurosciences & Neurology GA BG6SA UT WOS:000390838300037 ER PT J AU Mei, DH Lercher, JA AF Mei, Donghai Lercher, Johannes A. TI Mechanistic insights into aqueous phase propanol dehydration in H-ZSM-5 zeolite SO AICHE JOURNAL LA English DT Article; Proceedings Paper CT 24th International Symposium on Chemical Reaction Engineering (ISCRE) CY JUN 12-15, 2016 CL Minneapolis, MN DE aqueous phase; alcohol; dehydration; zeolite; density functional theory ID SPACE GAUSSIAN PSEUDOPOTENTIALS; ALCOHOL DEHYDRATION; AB-INITIO; ADSORPTION THERMODYNAMICS; AMORPHOUS ALUMINOSILICATE; CATALYTIC CONSEQUENCES; METHANOL DEHYDRATION; ETHANOL DEHYDRATION; PORE CONFINEMENT; NMR-SPECTROSCOPY AB Aqueous phase dehydration of 1-propanol over H-ZSM-5 zeolite was investigated using density functional theory (DFT) calculations. The water molecules in the zeolite pores prefer to aggregate via the hydrogen bonding network and be protonated at the BrOnsted acidic sites (BAS). Two typical configurations, i.e., dispersed and clustered, of water molecules were identified by ab initio molecular dynamics simulations of the mimicking aqueous phase H-ZSM-5 unit cell with 20 water molecules per unit cell. DFT calculated Gibbs free energies suggest that the dimeric propanol-propanol, the propanol-water, and the trimeric propanol-propanol-water complexes are formed at high propanol concentrations in aqueous phase, which provide a kinetically feasible dehydration reaction channel of 1-propanol to propene. The calculation results indicate that the propanol dehydration via the unimolecular mechanism becomes kinetically discouraged due to the enhanced stability of the protonated dimeric propanol and the protonated water cluster acting as the BAS site for alcohol dehydration. (c) 2016 American Institute of Chemical Engineers AIChE J, 63: 172-184, 2017 C1 [Mei, Donghai; Lercher, Johannes A.] Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99352 USA. [Mei, Donghai; Lercher, Johannes A.] Inst Integrated Catalysis, Richland, WA 99352 USA. [Lercher, Johannes A.] Tech Univ Munich, Dept Chem, Lichtenbergstr 4, D-85748 Garching, Germany. [Lercher, Johannes A.] Tech Univ Munich, Catalysis Res Inst, Lichtenbergstr 4, D-85748 Garching, Germany. RP Mei, DH (reprint author), Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99352 USA.; Mei, DH (reprint author), Inst Integrated Catalysis, Richland, WA 99352 USA. EM donghai.mei@pnnl.gov RI Mei, Donghai/A-2115-2012 OI Mei, Donghai/0000-0002-0286-4182 NR 65 TC 0 Z9 0 U1 22 U2 22 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0001-1541 EI 1547-5905 J9 AICHE J JI AICHE J. PD JAN PY 2017 VL 63 IS 1 BP 172 EP 184 DI 10.1002/aic.15517 PG 13 WC Engineering, Chemical SC Engineering GA EF4CP UT WOS:000390272500021 ER PT J AU Lin, HZ Xiong, QG Zhao, Y Chen, JP Wang, SR AF Lin, Haizhou Xiong, Qingang Zhao, Yuan Chen, Jingping Wang, Shurong TI Conversion of carbohydrates into 5-hydroxymethylfurfural in a green reaction system of CO2-water-isopropanol SO AICHE JOURNAL LA English DT Article; Proceedings Paper CT 24th International Symposium on Chemical Reaction Engineering (ISCRE) CY JUN 12-15, 2016 CL Minneapolis, MN DE fructose; carbohydrate; 5-hydroxymethylfurfural; CO2; isopropanol ID ACID-CATALYZED CONVERSION; D-FRUCTOSE; HYDROCHLORIC-ACID; HIGH-TEMPERATURE; CARBON-DIOXIDE; C-13 NMR; GLUCOSE; BIOMASS; WATER; DEHYDRATION AB In this work, a green reaction system of CO2-water-isopropanol was developed for 5-hydroxymethylfurfural (HMF) production. The conversion of fructose in a CO2-water system was first investigated, and the results showed this system could promote the formation of HMF compared to a pure water system. Then, isopropanol was introduced into the CO2-water system and the HMF formation became better because the solvent effect of isopropanol increased the tautomeric composition of fructofuranose, which was easy to form HMF. The existence of isopropanol was found to greatly suppress secondary reactions where HMF was converted to levulinic acid and insoluble humin. Meanwhile, the effects of reaction parameters on the conversion of fructose to HMF in the CO2-water-isopropanol system were analyzed, and a high HMF yield of 67.14% was obtained. Finally, to further illustrate the merits of CO2-water-isopropanol system, productions of HMF from other carbohydrates were tested and satisfactory yields were achieved. (c) 2016 American Institute of Chemical Engineers AIChE J, 63: 257-265, 2017 C1 [Lin, Haizhou; Zhao, Yuan; Chen, Jingping; Wang, Shurong] Zhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R China. [Xiong, Qingang] Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. RP Wang, SR (reprint author), Zhejiang Univ, State Key Lab Clean Energy Utilizat, Hangzhou 310027, Zhejiang, Peoples R China. EM srwang@zju.edu.cn NR 44 TC 1 Z9 1 U1 18 U2 18 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0001-1541 EI 1547-5905 J9 AICHE J JI AICHE J. PD JAN PY 2017 VL 63 IS 1 BP 257 EP 265 DI 10.1002/aic.15550 PG 9 WC Engineering, Chemical SC Engineering GA EF4CP UT WOS:000390272500030 ER PT J AU Xiong, L Shen, B Qi, SZ Price, L Ye, B AF Xiong, Ling Shen, Bo Qi, Shaozhou Price, Lynn Ye, Bin TI The allowance mechanism of China's carbon trading pilots: A comparative analysis with schemes in EU and California SO APPLIED ENERGY LA English DT Article; Proceedings Paper CT 7th International Conference on Applied Energy (ICAE) CY MAR 28-31, 2015 CL Abu Dhabi, U ARAB EMIRATES SP Malardalen Univ, Abu Dhabi Educ Council, Appl Energy Innovat Inst, Abu Dhabi Convent Bur, Collaborat Innovat Ctr Elect Vehicle DE China carbon trading pilot; Cap-and-trade; ETS; Allowance allocation; Climate change ID ALLOCATION; COST AB The allowance mechanism is one of the core and sensitive aspects in the design of a carbon emissions trading scheme and affects the compliance cost for each entity covered under the scheme. By examining China's allowance mechanism from two aspects-allowance allocation and allowance distribution, this paper compares China's carbon trading pilots with the EU Emissions Trading Scheme and California Cap-and-Trade Program. The comparison identifies the unique features in allowance mechanism and particular issues that affect the efficiency of the pilots. The paper also recommends courses of action to strengthen China's existing pilots and to build valuable experiences for the establishment of the national cap-and-trade system in China. Published by Elsevier Ltd. C1 [Xiong, Ling] Wuhan Univ, Inst Int Studies, CICTSMR, Wuhan 430072, Hubei, Peoples R China. [Shen, Bo; Price, Lynn] Lawrence Berkeley Natl Lab, China Energy Grp, Berkeley, CA 94720 USA. [Xiong, Ling; Qi, Shaozhou] Wuhan Univ, Climate Change & Energy Econ Study Ctr, Wuhan 430072, Hubei, Peoples R China. [Ye, Bin] Tsinghua Univ, Grad Sch Shenzhen, Res Ctr Modern Logist, Shenzhen 518055, Peoples R China. RP Shen, B (reprint author), Lawrence Berkeley Natl Lab, China Energy Grp, Berkeley, CA 94720 USA. EM xiong12004@126.com; BoShen@lbl.gov; cneuus@126.com; LKPrice@lbl.gov; ye.bin@sz.tsinghua.edu.cn NR 48 TC 4 Z9 4 U1 8 U2 8 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0306-2619 EI 1872-9118 J9 APPL ENERG JI Appl. Energy PD JAN 1 PY 2017 VL 185 SI SI BP 1849 EP 1859 DI 10.1016/j.apenergy.2016.01.064 PN 2 PG 11 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA EF7FF UT WOS:000390494800086 ER PT J AU Linder, EV AF Linder, Eric V. TI Cosmic growth and expansion conjoined SO ASTROPARTICLE PHYSICS LA English DT Article DE Cosmic acceleration; Growth of large scale structure; Modified gravity; Dark energy ID POWER SPECTRUM; GALAXIES AB Cosmological measurements of both the expansion history and growth history have matured, and the two together provide an important test of general relativity. We consider their joint evolutionary track, showing that this has advantages in distinguishing cosmologies relative to considering them individually or at isolated redshifts. In particular, the joint comparison relaxes the shape degeneracy that makes f sigma(8)(z) curves difficult to separate from the overall growth amplitude. The conjoined method further helps visualization of which combinations of redshift ranges provide the clearest discrimination. We examine standard dark energy cosmologies, modified gravity, and "stuttering" growth, each showing distinct signatures. (C) 2016 Elsevier B.V. All rights reserved. C1 [Linder, Eric V.] Univ Calif Berkeley, Berkeley Ctr Cosmol Phys, Berkeley, CA 94720 USA. [Linder, Eric V.] Univ Calif Berkeley, Berkeley Lab, Berkeley, CA 94720 USA. [Linder, Eric V.] Nazarbayev Univ, Energet Cosmos Lab, Astana 010000, Kazakhstan. RP Linder, EV (reprint author), Univ Calif Berkeley, Berkeley Ctr Cosmol Phys, Berkeley, CA 94720 USA.; Linder, EV (reprint author), Univ Calif Berkeley, Berkeley Lab, Berkeley, CA 94720 USA. EM evlinder@lbl.gov FU NSF [PHY-1066293]; Energetic Cosmos Laboratory [041254, 041565]; U.S. Department of Energy, Office of Science, Office of High Energy Physics [DE-SC-0007867, DE-AC02-05CH11231] FX I thank the Aspen Center for Physics, which is supported by NSF Grant PHY-1066293, for a motivating environment. This work is supported in part by the Energetic Cosmos Laboratory awards 041254 and 041565 and by the U.S. Department of Energy, Office of Science, Office of High Energy Physics, under Award DE-SC-0007867 and Contract no. DE-AC02-05CH11231. NR 28 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-6505 EI 1873-2852 J9 ASTROPART PHYS JI Astropart Phys. PD JAN PY 2017 VL 86 BP 41 EP 45 DI 10.1016/j.astropartphys.2016.11.002 PG 5 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EF7LV UT WOS:000390512000007 ER PT J AU Metz, TO Baker, ES Schymanski, EL Renslow, RS Thomas, DG Causon, TJ Webb, IK Hann, S Smith, RD Teeguarden, JG AF Metz, Thomas O. Baker, Erin S. Schymanski, Emma L. Renslow, Ryan S. Thomas, Dennis G. Causon, Tim J. Webb, Ian K. Hann, Stephan Smith, Richard D. Teeguarden, Justin G. TI Integrating ion mobility spectrometry into mass spectrometry-based exposome measurements: what can it add and how far can it go? SO BIOANALYSIS LA English DT Article DE collision cross section; exposome; ion mobility spectrometry; mass spectrometry; metabolome ID COLLISION CROSS-SECTIONS; IN-SILICO FRAGMENTATION; LC-IMS-MS; WASTE-WATER; LIQUID-CHROMATOGRAPHY; METABOLITE IDENTIFICATION; STRUCTURAL-CHARACTERIZATION; METABOLOMICS APPLICATIONS; XENOBIOTIC EXPOSOME; GAS-CHROMATOGRAPHY AB Measuring the exposome remains a challenge due to the range and number of anthropogenic molecules that are encountered in our daily lives, as well as the complex systemic responses to these exposures. One option for improving the coverage, dynamic range and throughput of measurements is to incorporate ion mobility spectrometry (IMS) into current MS-based analytical methods. The implementation of IMS in exposomics studies will lead to more frequent observations of previously undetected chemicals and metabolites. LC-IMS-MS will provide increased overall measurement dynamic range, resulting in detections of lower abundance molecules. Alternatively, the throughput of IMS-MS alone will provide the opportunity to analyze many thousands of longitudinal samples over lifetimes of exposure, capturing evidence of transitory accumulations of chemicals or metabolites. The volume of data corresponding to these new chemical observations will almost certainly outpace the generation of reference data to enable their confident identification. In this perspective, we briefly review the state-of-the-art in measuring the exposome, and discuss the potential use for IMS-MS and the physico-chemical property of collisional cross section in both exposure assessment and molecular identification. C1 [Metz, Thomas O.; Baker, Erin S.; Renslow, Ryan S.; Thomas, Dennis G.; Webb, Ian K.; Smith, Richard D.; Teeguarden, Justin G.] Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99354 USA. [Schymanski, Emma L.] Eawag, Swiss Fed Inst Aquat Sci & Technol, Dubendorf, Switzerland. [Causon, Tim J.; Hann, Stephan] Univ Nat Resources & Life Sci BOKU Vienna, Dept Chem, Div Analyt Chem, Vienna, Austria. [Teeguarden, Justin G.] Oregon State Univ, Dept Environm & Mol Toxicol, Corvallis, OR 97331 USA. RP Metz, TO (reprint author), Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99354 USA. EM thomas.metz@pnnl.gov RI Smith, Richard/J-3664-2012; Causon, Tim/N-2492-2014; OI Smith, Richard/0000-0002-2381-2349; Causon, Tim/0000-0003-1373-7493; Schymanski, Emma/0000-0001-6868-8145 FU Pacific Northwest National Laboratory (PNNL) Laboratory Directed Research and Development program; National Institutes of Health National Institute of Environmental Health Sciences [R01ES022190]; SOLUTIONS project - European Union [603437]; Vienna Business Agency; National Institutes of Health, National Institute of General Medical Sciences [P41 GM103493]; US Department of Energy Office of Biological and Environmental Research via the Genome Science Program; DOE [DE-AC05-76RLO 1830] FX This work was supported by the Pacific Northwest National Laboratory (PNNL) Laboratory Directed Research and Development program and is a contribution of the Global Forensic Chemical Exposure Assessment for the Environmental Exposome project (JG Teeguarden and TO Metz) and the Microbiomes in Transition Initiative (RS Renslow and TO Metz), as well as the National Institutes of Health National Institute of Environmental Health Sciences grant R01ES022190) (ES Baker). EL Schymanski was supported in part by the SOLUTIONS project, funded by the European Union's Seventh Framework Programme for research, technological development and demonstration under Grant Agreement No. 603437. TJ Causon and S Hann would like to thank the Vienna Business Agency for funding, as well as EQ BOKU VIBT GmbH for providing mass spectrometry instrumentation. Research to develop Structures for Lossless Ion Manipulations (SLIM) was supported by the National Institutes of Health, National Institute of General Medical Sciences grant P41 GM103493 (RD Smith), and the US Department of Energy Office of Biological and Environmental Research via the Genome Science Program and is a contribution of the PNNL Pan-omics Program (RD Smith). The authors would like to thank Nathan Johnson for assistance in preparing figures. PNNL is a multiprogram national laboratory operated by Battelle for the DOE under Contract DE-AC05-76RLO 1830. Co-author RD Smith is a co-inventor on one of the patents licensed by Agilent for the 6560 IMS-QTOF MS instrument utilized for some of the work presented in this paper. The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed. NR 122 TC 0 Z9 0 U1 12 U2 12 PU FUTURE SCI LTD PI LONDON PA UNITED HOUSE, 2 ALBERT PL, LONDON, N3 1QB, ENGLAND SN 1757-6180 EI 1757-6199 J9 BIOANALYSIS JI Bioanalysis PD JAN PY 2017 VL 9 IS 1 BP 81 EP 98 DI 10.4155/bio-2016-0244 PG 18 WC Biochemical Research Methods; Chemistry, Analytical SC Biochemistry & Molecular Biology; Chemistry GA EG1CB UT WOS:000390768100008 PM 27921453 ER PT J AU Datye, A Lin, HT AF Datye, Amit Lin, Hua-Tay TI Energy analysis of spherical and Berkovich indentation contact damage in commercial polycrystalline silicon carbide SO CERAMICS INTERNATIONAL LA English DT Article DE Ceramics; Silicon carbide; Nanoindentation; Energy analysis ID POWER-LAW CREEP; FRACTURE-TOUGHNESS; NANOINDENTATION CHARACTERIZATION; SINGLE-CRYSTALS; ELASTIC-MODULUS; COATED SYSTEMS; THIN-FILMS; HARDNESS; STRENGTH; DEFORMATION AB This research aims at enhancing the understanding of the role of processing and microstructure on the deformation of and fracture of polycrystalline silicon carbide based ceramics when subjected to blunt (spherical) and sharp (pyramidal) indenters. The role of microstructure and material properties on the energy absorption capability of SiC is studied. By examining the behavior of several SiC materials during nanoindentation experiments using spherical and pyramidal indenters, it is possible to make predictions about methods to improve the ductility and fracture toughness of SiC to optimize its energy absorption. The applicability of the area under the irreversible part of the indentation load displacement curve (energy dissipated during loading) to predict the performance of SiC under contact loading is examined. Results from experimental data show that the polycrystalline SiC material properties like hardness and modulus are relatively insensitive to the amount of indentation damage when the indent size is more than the average grain size. It can also be concluded that during pyramidal indentation for the polycrystalline samples analyzed, grain-size plays a much more important role in energy dissipation than the grain boundary phases or any other indentation damage relate effects. C1 [Datye, Amit] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Lin, Hua-Tay] Oak Ridge Natl Lab, Ceram Sci & Technol, Oak Ridge, TN 37831 USA. [Lin, Hua-Tay] Guangdong Univ Technol, Guangzhou, Guangdong, Peoples R China. RP Datye, A (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. EM adatye@vols.utk.edu FU US National Science Foundation [CMMI 0926798] FX This research was supported by the US National Science Foundation CMMI 0926798. The authors also acknowledge the support of Dr. Y.F. Gao and Dr. G.M. Pharr during this research with helpful insights and discussions. NR 40 TC 0 Z9 0 U1 6 U2 6 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0272-8842 EI 1873-3956 J9 CERAM INT JI Ceram. Int. PD JAN PY 2017 VL 43 IS 1 BP 800 EP 809 DI 10.1016/j.ceramint.2016.10.011 PN A PG 10 WC Materials Science, Ceramics SC Materials Science GA EF9BB UT WOS:000390624600112 ER PT J AU Huang, SF Li, QG Wang, Z Cheng, X Wen, HM AF Huang, Shifeng Li, Qinggang Wang, Zhi Cheng, Xin Wen, Haiming TI Effect of sintering aids on the microstructure and oxidation behavior of hot pressed zirconium silicate ceramic SO CERAMICS INTERNATIONAL LA English DT Article DE Structural composites; Mechanical properties; Scanning electron microscopy (SEM); Oxidation behavior ID MECHANICAL-PROPERTIES; TI/AL2O3 COMPOSITES; SPARK PLASMA; PIGMENT; PHASE; OXIDE; Y2O3 AB Zirconium silicate (ZrSiO4) ceramic was sintered via hot pressing at 1350 degrees C under an applied pressure of 30 MPa for 60 min using Y2O3 or nano-ZrO2 as sintering aids. The microstructure, phase composition, and mechanical properties of ZrSiO4 were characterized by scanning electron microscopy, X-ray diffraction and three-point bending tests, respectively. The ZrSiO4 ceramic with added nano-ZrO2 exhibited the highest flexural strength, hardness, fracture toughness, and relative density (132 MPa, 8.15 GPa, 3.34 MPam(1/2), and 99.3%, respectively). The effects of oxidation temperature and exposure time on the oxidation behavior of the sintered ZrSiO4 were investigated. The oxidation test results showed that the nano-ZrO2 sintering aid could effectively improve the oxidation resistance of ZrSiO4. The excellent oxidation resistance of ZrSiO4 with added nano-ZrO2 is attributed to the fact that nano-ZrO2 can restrain the decomposition of ZrSiO4 and improve the stability of ZrSiO4. C1 [Huang, Shifeng; Li, Qinggang; Wang, Zhi; Cheng, Xin] Univ Jinan, Sch Mat Sci & Engn, Jinan 250022, Peoples R China. [Huang, Shifeng; Cheng, Xin] Shandong Prov Key Lab Preparat & Measurement Bldg, Jinan 250022, Peoples R China. [Li, Qinggang] Shandong Ind Ceram Res & Design Inst Co Ltd, Zibo, Shandong, Peoples R China. [Wen, Haiming] Idaho State Univ, Dept Phys Nucl & Elect Engn, Idaho Falls, ID 83402 USA. [Wen, Haiming] Idaho Natl Lab, Characterizat & Adv PIE Div, Idaho Falls, ID 83415 USA. RP Li, QG; Cheng, X (reprint author), Univ Jinan, Sch Mat Sci & Engn, Jinan 250022, Peoples R China. EM mse_liqg@ujn.edu.cn; chengxin@ujn.edu.cn RI Wen, Haiming/B-3250-2013 OI Wen, Haiming/0000-0003-2918-3966 FU National Natural Science Foundation of China [51172256, 51142010, 51372099]; Doctoral Fund of University of Jinan [XBS1310]; Program for Scientific research innovation team in Colleges and universities of Shandong Province FX Authors appreciate the financial support of the National Natural Science Foundation of China under the Grant no. of 51172256, the Grant no. of 51142010, the Grant no. of 51372099 and the Doctoral Fund of University of Jinan (XBS1310). Authors also appreciate the financial supported by Program for Scientific research innovation team in Colleges and universities of Shandong Province. NR 22 TC 0 Z9 0 U1 4 U2 4 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0272-8842 EI 1873-3956 J9 CERAM INT JI Ceram. Int. PD JAN PY 2017 VL 43 IS 1 BP 875 EP 879 DI 10.1016/j.ceramint.2016.09.152 PN A PG 5 WC Materials Science, Ceramics SC Materials Science GA EF9BB UT WOS:000390624600124 ER PT J AU McMurray, JW Zhou, Y Luo, HM Qu, J AF McMurray, J. W. Zhou, Y. Luo, H. M. Qu, J. TI Vaporization behavior of tetraoctylphosphonium bis(2-ethylhexyl) phosphate ionic liquid SO CHEMICAL PHYSICS LETTERS LA English DT Article ID VAPOR-PRESSURE MEASUREMENTS; LUBRICANT ADDITIVES; CATION; EXTRACTION; STABILITY AB The equilibrium vapor pressures, p(e), of the ionic liquid tetraoctylphosphonium bis(2-ethylhexyl) phosphate ([P-8888][DEHP]) over the temperature range 409-495 K were determined for the first time using mass loss Knudsen effusion. The p(e) versus temperature relationship compares well to 1-methyl-3-octylimidazolium bis(trifluoromethylsulfonyl) imide ([C(8)mim][NTf2]) but is lower than that of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([C(2)mim][NTf2]) when measured using the same technique. The discrepancies between the p(e) determined in this work for [C(8)mim][NTf2] and [C(2)mim][NTf2] with previous studies is discussed. The enthalpy and entropy of vaporization for all three fluids are estimated from the Clasius-Clapeyron relation. (C) 2016 Elsevier B.V. All rights reserved. C1 [McMurray, J. W.; Zhou, Y.; Luo, H. M.; Qu, J.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37830 USA. RP McMurray, JW (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37830 USA. EM mcmurrayjw1@ornl.gov OI McMurray, Jacob/0000-0001-5111-3054 FU US Department of Energy, Office of Nuclear Energy Fuel Cycle Research and Development Program FX The author would like to thank Dr. Nathan S. Jacobson of NASA Glenn Research Center and Dr. Barbara J. Frame of Oak Ridge National Laboratory for invaluable guidance as well as the helpful comments and reviews by Dr. Christian Contescu and Mr. Brian Jolly of Oak Ridge National Laboratory. The work was supported by the US Department of Energy, Office of Nuclear Energy Fuel Cycle Research and Development Program. NR 26 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0009-2614 EI 1873-4448 J9 CHEM PHYS LETT JI Chem. Phys. Lett. PD JAN PY 2017 VL 667 BP 55 EP 61 DI 10.1016/j.cplett.2016.11.024 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EF9OI UT WOS:000390659100011 ER PT J AU Westbrook, CK Mehl, M Pitz, WJ Sjoberg, M AF Westbrook, Charles K. Mehl, Marco Pitz, William J. Sjoberg, Magnus TI Chemical kinetics of octane sensitivity in a spark-ignition engine SO COMBUSTION AND FLAME LA English DT Article DE Chemical Kinetics; Ignition; Spark Ignition Engines ID JET-STIRRED REACTOR; RAPID COMPRESSION MACHINE; LOW-TEMPERATURE OXIDATION; N-BUTYLBENZENE; HIGH-PRESSURE; REACTION-MECHANISMS; PENTANE ISOMERS; BIODIESEL FUELS; AUTO-IGNITION; DOUBLE-BOND AB This paper uses a chemical kinetic modeling approach to study the influences of fuel molecular structure on Octane Sensitivity (OS) in Spark Ignition (SI) engines. Octane Sensitivity has the potential to identify fuels that can be used in next-generation high compression, turbocharged SI engines to avoid unwanted knocking conditions and extend the range of operating conditions that can be used in such engines. While the concept of octane numbers of different fuels has been familiar for many years, the variations of their values and their role in determining Octane Sensitivity have not been addressed previously in terms of the basic structures of the fuel molecules. In particular, the importance of electron delocalization on low temperature hydrocarbon reactivity and its role in determining OS in engine fuel is described here for the first time. The role of electron delocalization on fuel reactivity and Octane Sensitivity is illustrated for a very wide range of engine fuel types, including n-alkane, 1-olefin, n-alcohol, and n-alkyl benzenes, and the unifying features of these fuels and their common trends, using existing detailed chemical kinetic reaction mechanisms that have been collected and unified to produce an overall model with unprecedented capabilities. (C) 2016 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Westbrook, Charles K.; Mehl, Marco; Pitz, William J.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Sjoberg, Magnus] Sandia Natl Labs, Livermore, CA 94550 USA. RP Westbrook, CK (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM westbrookck@earthlink.net OI Westbrook, Charles/0000-0001-6552-2342 FU U.S. Department of Energy, Office of Basic Energy Sciences, Vehicle Technologies Office; U.S. Department of Energy by Lawrence Livermore National Laboratories [DE-AC52-07NA27344]; U. S. Department of Energy, Office of Vehicle Technologies; U.S Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The work at LLNL was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Vehicle Technologies Office, program managers Wade Sisk, Kevin Stork, Leo Breton and Gurpreet Singh, and was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratories under contract DE-AC52-07NA27344. The SI engine experiments were performed at the Combustion Research Facility, Sandia National Laboratories, Livermore, CA. Financial support was provided by the U. S. Department of Energy, Office of Vehicle Technologies. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 75 TC 2 Z9 2 U1 24 U2 24 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0010-2180 EI 1556-2921 J9 COMBUST FLAME JI Combust. Flame PD JAN PY 2017 VL 175 SI SI BP 2 EP 15 DI 10.1016/j.combustflame.2016.05.022 PG 14 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EG1ZY UT WOS:000390834100002 ER PT J AU Ruwe, L Moshammer, K Hansen, N Kohse-Hoinghaus, K AF Ruwe, Lena Moshammer, Kai Hansen, Nils Kohse-Hoeinghaus, Katharina TI Consumption and hydrocarbon growth processes in a 2-methyl-2-butene flame SO COMBUSTION AND FLAME LA English DT Article DE 2-Methyl-2-butene; Alkene combustion; Allylic bond; Premixed laminar flame; Molecular-beam mass spectrometry; Photoionization ID BOND-DISSOCIATION ENERGIES; COMBUSTION CHEMISTRY; LOW-PRESSURE; REACTION PATHWAYS; AROMATIC-HYDROCARBONS; FORMATION MECHANISMS; PYRENE DIMERIZATION; CYCLOPENTENE FLAMES; NONPREMIXED FLAMES; BENZENE FORMATION AB This paper is concerned with the investigation of the chemical structure of a low-pressure, fuel-rich (phi = 1.8) premixed laminar flame fueled with 2-methyl-2-butene employing flame-sampling molecular-beam mass spectrometry with vacuum-ultraviolet single-photon ionization. Partially isomer-resolved mole fraction profiles can be explained by a decomposition scheme based on hydrogen abstraction and addition reactions. The presence of 9 allylic C-H bonds compared to only one vinylic C-H bond is the key feature that governs the fuel consumption and subsequent hydrocarbon growth reactions. Compared to other alkenes, including e.g., 1-butene, 2-butene, and iso-butene (Schenk et al., 2013), 2-methyl-2-butene shows a remarkable tendency to form soot precursor molecules such as toluene. In particular, experimental evidence is provided here that toluene, o-xylerie, and styrene can be a starting point for PAH formation, thus serving as first aromatic rings besides benzene. The formation of toluene, o-xylene, and styrene can be traced back to the reactions of the resonantly stabilized C4H5 [center dot CH2-C equivalent to C-CH3 and CH2=CH-center dot C=CH2] radicals and the C5H7 [CH2=C(CH3)-center dot C=CH2] radicals that are readily formed through fuel-specific decomposition channels. Our experimental data in form of mole fraction profiles as a function of height above the burner for a mass range from 2 to 210 u can serve as reliable validation targets for model development. A preliminary comparison to the model of Westbrook et al. [1] that was optimized to capture ignition delay times and the low-temperature oxidation regime, shows promising elements already for the initial fuel consumption. (C) 2016 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Ruwe, Lena; Kohse-Hoeinghaus, Katharina] Univ Bielefeld, Dept Chem, Univ Str 25, D-33615 Bielefeld, Germany. [Moshammer, Kai; Hansen, Nils] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. RP Kohse-Hoinghaus, K (reprint author), Univ Bielefeld, Dept Chem, Univ Str 25, D-33615 Bielefeld, Germany.; Moshammer, K (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. EM kmosham@sandia.gov; kkh@uni-bielefeld.de RI Hansen, Nils/G-3572-2012; Kohse-Hoinghaus, Katharina/A-3867-2012 FU U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences; National Nuclear Security Administration [DE-AC04-94-AL85000]; Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; Bielefeld University FX The authors are grateful to Paul Fugazzi for expert technical assistance. The measurements were performed within the "Flame Team" collaboration at the Advanced Light Source (ALS), Lawrence Berkeley National Laboratory, Berkeley, USA, and the authors thank the students and postdocs for the help with the data acquisition. NH and KM are supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under Contract DE-AC04-94-AL85000. The Advanced Light Source is supported by the Director, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract no. DE-AC02-05CH11231. We thank Dr. C.K. Westbrook for providing the mechanism and transport data. LR thanks Bielefeld University for a scholarship. NR 66 TC 0 Z9 0 U1 10 U2 10 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0010-2180 EI 1556-2921 J9 COMBUST FLAME JI Combust. Flame PD JAN PY 2017 VL 175 SI SI BP 34 EP 46 DI 10.1016/j.combustflame.2016.06.032 PG 13 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EG1ZY UT WOS:000390834100005 ER PT J AU Childers, JT Uram, TD LeCompte, TJ Papka, ME Benjamin, DP AF Childers, J. T. Uram, T. D. LeCompte, T. J. Papka, M. E. Benjamin, D. P. TI Adapting the serial Alpgen parton-interaction generator to simulate LHC collisions on millions of parallel threads SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE Supercomputer; HEP; Simulation; Parallel AB As the LHC moves to higher energies and luminosity, the demand for computing resources increases accordingly and will soon outpace the growth of the Worldwide LHC Computing Grid. To meet this greater demand, event generation Monte Carlo was targeted for adaptation to run on Mira, the supercomputer at the Argonne Leadership Computing Facility. Alpgen is a Monte Carlo event generation application that is used by LHC experiments in the simulation of collisions that take place in the Large Hadron Collider. This paper details the process by which Alpgen was adapted from a single-processor serial-application to a large-scale parallel-application and the performance that was achieved. (C) 2016 Published by Elsevier B.V. C1 [Childers, J. T.; Uram, T. D.; LeCompte, T. J.; Papka, M. E.] Argonne Natl Lab, Lemont, IL 60439 USA. [Benjamin, D. P.] Duke Univ, Durham, NC USA. RP Childers, JT (reprint author), Argonne Natl Lab, Lemont, IL 60439 USA. EM jchilders@anl.gov FU U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-AC02-06CH11357]; DOE Office of Science User Facility [DE-AC02-06CH11357] FX This work is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under contract DE-AC02-06CH11357. This research used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357. An award of computer time was provided by the DOE Office of Advanced Scientific Computing Research (ASCR) Leadership Computing Challenge (ALCC) program. NR 3 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD JAN PY 2017 VL 210 BP 54 EP 59 DI 10.1016/j.cpc.2016.09.013 PG 6 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EF7KC UT WOS:000390507500005 ER PT J AU Stork, CL Ummel, CC Stuart, DS Bodily, S Goldblum, BL AF Stork, C. L. Ummel, C. C. Stuart, D. S. Bodily, S. Goldblum, B. L. TI Dynamic analysis environment for nuclear forensic analyses SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE Nuclear forensics; Principal component analysis; k nearest neighbors algorithm AB A Dynamic Analysis Environment (DAE) software package is introduced to facilitate group inclusion/exclusion method testing, evaluation and comparison for pre-detonation nuclear forensics applications. Employing DAE, the multivariate signatures of a questioned material can be compared to the signatures for different, known groups, enabling the linking of the questioned material to its potential process, location, or fabrication facility. Advantages of using DAE for group inclusion/exclusion include built-in query tools for retrieving data of interest from a database, the recording and documentation of all analysis steps, a clear visualization of the analysis steps intelligible to a non-expert, and the ability to integrate analysis tools developed in different programming languages. Two group inclusion/exclusion methods are implemented in DAE: principal component analysis, a parametric feature extraction method, and k nearest neighbors, a nonparametric pattern recognition method. Spent Fuel Isotopic Composition (SFCOMPO), an open source international database of isotopic compositions for spent nuclear fuels (SNF) from 14 reactors, is used to construct PCA and KNN models for known reactor groups, and 20 simulated SNF samples are utilized in evaluating the performance of these group inclusion/exclusion models. For all 20 simulated samples, PCA in conjunction with the Q statistic correctly excludes a large percentage of reactor groups and correctly includes the true reactor of origination. Employing KNN, 14 of the 20 simulated samples are classified to their true reactor of origination. (C) 2016 Elsevier B.V. All rights reserved. C1 [Stork, C. L.; Stuart, D. S.; Bodily, S.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Ummel, C. C.; Goldblum, B. L.] Univ Calif Berkeley, Berkeley, CA 94720 USA. RP Ummel, CC (reprint author), Univ Calif Berkeley, Berkeley, CA 94720 USA. EM chadummel@berkeley.edu FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Department of Energy National Nuclear Security Administration through the Nuclear Science and Security Consortium [DE-NA0000979]; U.S. Department of Homeland Security [2012-DN-130-NF0001-02]; U.S. Department of Homeland Security/National Technical Nuclear Forensics Center FX The authors thank the U.S. Department of Homeland Security/National Technical Nuclear Forensics Center for funding and supporting this work.; This material is based upon work supported by the U.S. Department of Homeland Security under Grant Award Number 2012-DN-130-NF0001-02. The views and conclusions contained in this document are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of the U.S. Department of Homeland Security.; This material is based upon work supported in part by the Department of Energy National Nuclear Security Administration through the Nuclear Science and Security Consortium under Award Number DE-NA0000979.; Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 23 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD JAN PY 2017 VL 210 BP 60 EP 71 DI 10.1016/j.cpc.2016.09.019 PG 12 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EF7KC UT WOS:000390507500006 ER PT J AU Vincenti, H Lobet, M Lehe, R Sasanka, R Vay, JL AF Vincenti, H. Lobet, M. Lehe, R. Sasanka, R. Vay, J. -L. TI An efficient and portable SIMD algorithm for charge/current deposition in Particle-In-Cell codes SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE Particle-In-Cell method; OpenMP; SIMD Vectorization; AVX2; AVX512; Tiling; Cache reuse; Many-core architectures ID SIMULATION AB In current computer architectures, data movement (from die to network) is by far the most energy consuming part of an algorithm (R,'20 pi/word on-die to 10,000 pi/word on the network). To increase memory locality at the hardware level and reduce energy consumption related to data movement, future exascale. computers tend to use many-core processors on each compute nodes that will have a reduced clock speed to allow for efficient cooling. To compensate for frequency decrease, machine vendors are making use of long SIMD instruction registers that are able to process multiple data with one arithmetic operator in one clock cycle. SIMD register length is expected to double every four years. As a consequence, Particle-In-Cell (PIC) codes will have to achieve good vectorization to fully take advantage of these upcoming architectures. In this paper, we present a new algorithm that allows for efficient and portable SIMD vectorization of current/charge deposition routines that are, along with the field gathering routines, among the most time consuming parts of the PIC algorithm. Our new algorithm uses a particular data structure that takes into account memory alignment constraints and avoids gather/scatter instructions that can significantly affect vectorization performances on current CPUs. The new algorithm was successfully implemented in the 3D skeleton PIC code PICSAR and tested on Haswell Xeon processors (AVX2-256 bits wide data registers). Results show a factor of x 2 to x2.5 speed-up in double precision for particle shape factor of orders 1-3. The new algorithm can be applied as is on future KNL (Knights Landing) architectures that will include AVX-512 instruction sets with 512 bits register lengths (8 doubles/16 singles). Program summary Program Title: vec_deposition Program Files doi: http://dx.doi.org/10.17632/nh77fv9k8c.1 Licensing provisions: BSD 3-Clause Programming language: Fortran 90 External routines/libraries: OpenMP > 4.0 Nature of problem: Exascale architectures will have many-core processors per node with long vector data registers capable of performing one single instruction on multiple data during one clock cycle. Data register lengths are expected to double every four years and this pushes for new portable solutions for efficiently vectorizing Particle-In-Cell codes on these future many-core architectures. One of the main hotspot routines of the PIC algorithm is the current/charge deposition for which there is no efficient and portable vector algorithm. Solution method: Here we provide an efficient and portable vector algorithm of current/charge deposition routines that uses a new data structure, which significantly reduces gather/scatter operations. Vectorization is controlled using OpenMP 4.0 compiler directives for vectorization which ensures portability across different architectures. Restrictions: Here we do not provide the full PIC algorithm with an executable but only vector routines for current/charge deposition. These scalar/vector routines can be used as library routines in your 3D Particle In -Cell code. However, to get the best performances out of vector routines you have to satisfy the two following requirements: (1) Your code should implement particle tiling (as explained in the manuscript) to allow for maximized cache reuse and reduce memory accesses that can hinder vector performances. The routines can be used directly on each particle tile. (2) You should compile your code with a Fortran 90 compiler (e.g Intel, gnu or cray) and provide proper alignment flags and compiler alignment directives (more details in README file). (C) 2016 Published by Elsevier B.V. C1 [Vincenti, H.; Lobet, M.; Lehe, R.; Vay, J. -L.] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Vincenti, H.] CEA, Lasers Interact & Dynam Lab LIDyL, Gif Sur Yvette, France. [Sasanka, R.] Intel Corp, Hillsboro, OR 97124 USA. RP Vincenti, H (reprint author), Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM hvincenti@lbl.gov; mlobet@lbl.gov; rlehe@lbl.gov; ruchira.sasanka@intel.com; jlvay@lbl.gov FU European Commission through Marie Sklowdoska-Curie actions (Marie Curie IOF fellowship PICSSAR) [624543]; Office of Science, Office of High Energy Physics, U.S. Dept. of Energy [DE-AC02-05CH11231]; US-DOE SciDAC program ComPASS; US DOE program CAMPA; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; United States Government FX We thank Karthik Raman from Intel inc for useful discussions on the optimization of the vector routines. This work was supported by the European Commission through the Marie Sklowdoska-Curie actions (Marie Curie IOF fellowship PICSSAR Grant Number 624543) as well as by the Director, Office of Science, Office of High Energy Physics, U.S. Dept. of Energy under Contract No. DE-AC02-05CH11231, the US-DOE SciDAC program ComPASS, and the US DOE program CAMPA. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.; This document was prepared as an account of work sponsored in part by the United States Government. While this document is believed to contain correct information, neither the United States Government nor any agency thereof, nor The Regents of the University of California, nor any of their employees, nor the authors make any warranty, expressed or implied, or assume any legal responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represent that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by its trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof, or The Regents of the University of California. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof or The Regents of the University of California. NR 10 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD JAN PY 2017 VL 210 BP 145 EP 154 DI 10.1016/j.cpc.2016.08.023 PG 10 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EF7KC UT WOS:000390507500014 ER PT J AU Maccarini, A Wetter, M Afshari, A Hultmark, G Bergsoe, NC Vorre, A AF Maccarini, Alessandro Wetter, Michael Afshari, Alireza Hultmark, Goran Bergsoe, Niels C. Vorre, Anders TI Energy saving potential of a two-pipe system for simultaneous heating and cooling of office buildings SO ENERGY AND BUILDINGS LA English DT Article DE Energy saving; HVAC systems; Low-exergy; Simulation; Modelica; Active beams ID MODELICA; LIBRARY AB This paper analyzes the performance of a novel two-pipe system that operates one water loop to simultaneously provide space heating and cooling with a water supply temperature of around 22 degrees C. To analyze the energy performance of the system, a simulation-based research was conducted. The two-pipe system was modelled using the equation-based Modelica modeling language in Dymola. A typical office building model was considered as the case study. Simulations were run for two construction sets of the building envelope and two conditions related to inter-zone air flows. To calculate energy savings, a conventional four-pipe system was modelled and used for comparison. The conventional system presented two separated water loops for heating and cooling with supply temperatures of 45 degrees C and 14 degrees C, respectively. Simulation results showed that the two-pipe system was able to use less energy than the four-pipe system thanks to three effects: useful heat transfer from warm to cold zones, higher free cooling potential and higher efficiency of the heat pump. In particular, the two-pipe system used approximately between 12% and 18% less total annual primary energy than the four-pipe system, depending on the simulation case considered. (C) 2016 Elsevier B.V. All rights reserved. C1 [Maccarini, Alessandro; Afshari, Alireza; Bergsoe, Niels C.] Aalborg Univ, Danish Bldg Res Inst, AC Meyers Vaenge 15, DK-2450 Copenhagen, Denmark. [Wetter, Michael] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Hultmark, Goran; Vorre, Anders] Lindab Comfort AS, Lucernemarken 17, DK-3520 Farum, Denmark. RP Maccarini, A (reprint author), Aalborg Univ, Danish Bldg Res Inst, AC Meyers Vaenge 15, DK-2450 Copenhagen, Denmark. EM alm@sbi.aau.dk; mwetter@lbl.gov; ala@sbi.aau.dk; gohu@Lindab.dk; ncb@sbi.aau.dk; avo@Lindab.dk FU ELFORSK; Assistant Secretary for Energy Efficiency and Renewable Energy, Building Technologies Office, of the U.S. Department of Energy [DE-AC02-05CH11231] FX This study was financially supported by ELFORSK, a research and development program administrated by the Danish Energy Association. The work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Building Technologies Office, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 35 TC 0 Z9 0 U1 11 U2 11 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0378-7788 EI 1872-6178 J9 ENERG BUILDINGS JI Energy Build. PD JAN 1 PY 2017 VL 134 BP 234 EP 247 DI 10.1016/j.enbuild.2016.10.051 PG 14 WC Construction & Building Technology; Energy & Fuels; Engineering, Civil SC Construction & Building Technology; Energy & Fuels; Engineering GA EF9BD UT WOS:000390624800021 ER PT J AU Stringfellow, WT Camarillo, MK Domen, JK Sandelin, WL Varadharajan, C Jordan, PD Reagan, MT Cooley, H Heberger, MG Birkholzer, JT AF Stringfellow, William T. Camarillo, Mary Kay Domen, Jeremy K. Sandelin, Whitney L. Varadharajan, Charuleka Jordan, Preston D. Reagan, Matthew T. Cooley, Heather Heberger, Matthew G. Birkholzer, Jens T. TI Identifying chemicals of concern in hydraulic fracturing fluids used for oil production SO ENVIRONMENTAL POLLUTION LA English DT Article DE Hydraulic fracturing; Produced water; Well stimulation; Oil production; Biocides; Corrosion inhibitors ID ORGANIC-COMPOUNDS; WATER-TREATMENT; GAS-WELLS; SURFACTANTS; SHALE; FATE; DEGRADATION; ENVIRONMENT; SUBSTANCES; CHALLENGES AB Chemical additives used for hydraulic fracturing and matrix acidizing of oil reservoirs were reviewed and priority chemicals of concern needing further environmental risk assessment, treatment demonstration, or evaluation of occupational hazards were identified. We evaluated chemical additives used for well stimulation in California, the third largest oil producing state in the USA, by the mass and frequency of use, as well as toxicity. The most frequently used chemical additives in oil development were gelling agents, cross-linkers, breakers, clay control agents, iron and scale control agents, corrosion inhibitors, biocides, and various impurities and product stabilizers used as part of commercial mixtures. Hydrochloric and hydrofluoric acids, used for matrix acidizing and other purposes, were reported infrequently. A large number and mass of solvents and surface active agents were used, including quaternary ammonia compounds (QACs) and nonionic surfactants. Acute toxicity was evaluated and many chemicals with low hazard to mammals were identified as potentially hazardous to aquatic environments. Based on an analysis of quantities used, toxicity, and lack of adequate hazard evaluation, QACs, biocides, and corrosion inhibitors were identified as priority chemicals of concern that deserve further investigation. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Stringfellow, William T.; Varadharajan, Charuleka; Jordan, Preston D.; Reagan, Matthew T.; Birkholzer, Jens T.] Lawrence Berkeley Natl Lab, Earth & Environm Sci Area, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Stringfellow, William T.; Camarillo, Mary Kay; Domen, Jeremy K.; Sandelin, Whitney L.] Univ Pacific, Sch Engn & Comp Sci, Ecol Engn Res Program, 3601 Pacific Ave, Stockton, CA 95211 USA. [Cooley, Heather; Heberger, Matthew G.] Pacific Inst, 654 13th St,Preservat Pk, Oakland, CA 94612 USA. RP Stringfellow, WT (reprint author), Lawrence Berkeley Natl Lab, Earth & Environm Sci Area, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM wstringfellow@lbl.gov RI Birkholzer, Jens/C-6783-2011; Stringfellow, William/O-4389-2015 OI Birkholzer, Jens/0000-0002-7989-1912; Stringfellow, William/0000-0003-3189-5604 FU California Natural Resources Agency; U.S. Bureau of Land Management; U.S. Department of Energy at LBNL [DE-AC02-05CH11231] FX This work was supported by the California Natural Resources Agency and the U.S. Bureau of Land Management, under Work for Others Agreements with the U.S. Department of Energy at LBNL, under contract number DE-AC02-05CH11231. We appreciate the cooperation and leadership of Jane Long and Laura Feinstein of the California Council on Science and Technology (CCST) in the execution of the SB4 Scientific Study. NR 78 TC 0 Z9 0 U1 51 U2 51 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0269-7491 EI 1873-6424 J9 ENVIRON POLLUT JI Environ. Pollut. PD JAN PY 2017 VL 220 BP 413 EP 420 DI 10.1016/j.envpol.2016.09.082 PN A PG 8 WC Environmental Sciences SC Environmental Sciences & Ecology GA EG0QG UT WOS:000390736700045 PM 27743793 ER PT J AU Yang, M Ye, JS Qin, HM Long, Y Li, Y AF Yang, Meng Ye, Jinshao Qin, Huaming Long, Yan Li, Yi TI Influence of perfluorooctanoic acid on proteomic expression and cell membrane fatty acid of Escherichia coli SO ENVIRONMENTAL POLLUTION LA English DT Article DE Resistance mechanism; PFOA; Escherichia coli; iTRAQ; Proteomic analysis ID SULFONATE PFOS; HOMEOSTASIS; PROTEASE; FLUIDITY; SUBUNIT; BINDING; GROWTH; LIPIDS AB Perfluorooctanoic acid (PFOA) has received an increasing attention in the agricultural and food industries due to its risk to human health. To facilitate the development of novel biomarkers of Escherichia coli against PFOA through multi-omics technologies, and to reveal the resistance mechanism of E. coil against PFOA at protein levels, the interactions among pollutant stress, protein expression and cell metabolism was investigated by using iTRAQ-based quantitative proteomic analysis. The results revealed that the 63 up-regulated proteins mainly involved in tricarboxylic acid cycle, glyoxylate and dicarboxylate metabolism and fatty acid biosynthesis, whereas, the 69 down-regulated proteins related to oxidative phosphorylation, pyruvate metabolism and the cell cycle-caulobacter pathway, were also associated with the increase of membrane permeability, excessive expenditure of ATP, disruption of fatty acid biosynthesis under PFOA stress. The results provide novel insights into the influence mechanisms of PFOA on fatty acid and protein networks. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Yang, Meng; Qin, Huaming; Long, Yan; Li, Yi] Jinan Univ, Sch Environm, Guangzhou Key Lab Environm Exposure & Hlth, Guangzhou 510632, Guangdong, Peoples R China. [Yang, Meng; Qin, Huaming; Long, Yan; Li, Yi] Jinan Univ, Guangdong Key Lab Environm Pollut & Hlth, Guangzhou 510632, Guangdong, Peoples R China. [Ye, Jinshao] Lawrence Berkeley Natl Lab, Joint Genome Inst, Walnut Creek, CA 94598 USA. RP Qin, HM (reprint author), Jinan Univ, Sch Environm, Guangzhou Key Lab Environm Exposure & Hlth, Guangzhou 510632, Guangdong, Peoples R China.; Qin, HM (reprint author), Jinan Univ, Guangdong Key Lab Environm Pollut & Hlth, Guangzhou 510632, Guangdong, Peoples R China. EM huamingqin@163.com FU National Natural Science Foundation of China [21377047, 21577049]; Science and Technology Project of Guangdong Province [2014A020216013] FX The authors would like to thank the National Natural Science Foundation of China (Nos. 21377047, 21577049), and the Science and Technology Project of Guangdong Province (No. 2014A020216013) for their financial support. NR 37 TC 0 Z9 0 U1 13 U2 13 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0269-7491 EI 1873-6424 J9 ENVIRON POLLUT JI Environ. Pollut. PD JAN PY 2017 VL 220 BP 532 EP 539 DI 10.1016/j.envpol.2016.09.097 PN A PG 8 WC Environmental Sciences SC Environmental Sciences & Ecology GA EG0QG UT WOS:000390736700058 PM 27742440 ER PT J AU Xu, XY Wang, WX AF Xu, Xiaoyu Wang, Wen-Xiong TI Mercury exposure and source tracking in distinct marine-caged fish farm in southern China SO ENVIRONMENTAL POLLUTION LA English DT Article DE Mercury; Source tracking; Farmed fish; Diets; Methylmercury ID PEARL RIVER ESTUARY; ROOM-TEMPERATURE PRECOLLECTION; HG ISOTOPIC COMPOSITION; COASTAL ENVIRONMENTS; TROPHIC TRANSFER; METHYLMERCURY; CONSUMPTION; SEDIMENTS; BIOACCUMULATION; FRACTIONATION AB Coasts of South China have experienced an unprecedented growth in its marine-caged fish industry. We analyzed mercury concentrations and stable mercury isotope ratios in fourteen fish species from two cage-cultured farms in Southern China. Total mercury concentrations of all species were lower than the human health screening values, but the human exposures through consumption of several carnivorous fish exceeded the USEPA's reference dose. Isotopic compositions in the sediment (delta Hg-202: 1.45 parts per thousand to -1.23 parts per thousand; Delta Hg-199: -0.04 parts per thousand to -0.01 parts per thousand) suggested that mercury in these farms were from coal combustion and industrial inputs. Commercial food pellets and fresh fish viscera provided the major sources of methylmercury to the farmed fish and dominated their mercury isotopic signatures. Non-carnivorous fish presented lower delta Hg-202 and Delta Hg-199 values than the carnivorous fish. Using a mixing model, we demonstrated that the majority of mercury in non-carnivorous species came from pellets and in carnivorous fish came from combined diets of pellets and viscera. Meanwhile, methylmercury concentrations and % methylmercury in the fish were positively correlated with delta Hg-202 values but not with Delta Hg-199 values, mainly because fish eating similar feeds maintained similar Delta Hg-199 values. Environmental influences of cage farming such as fish feces and uneaten viscera that continuously provide organic mercury to the environments need to be considered. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Xu, Xiaoyu; Wang, Wen-Xiong] HKUST Shenzhen Res Inst, Marine Environm Lab, Shenzhen 518000, Peoples R China. [Xu, Xiaoyu; Wang, Wen-Xiong] Hong Kong Univ Sci & Technol, Div Life Sci, Kowloon, Hong Kong, Peoples R China. [Xu, Xiaoyu] Univ Georgia, Savannah River Ecol Lab, PO Drawer E, Aiken, SC 29802 USA. RP Wang, WX (reprint author), HKUST Shenzhen Res Inst, Marine Environm Lab, Shenzhen 518000, Peoples R China. EM wwang@ust.hk FU Basic Research Program of Shenzhen Science, Technology and Innovation Commission (SZSTI) FX We thank the anonymous reviewers for their comments on this work. This study was supported by a grant from Basic Research Program of Shenzhen Science, Technology and Innovation Commission (SZSTI). We are indebted to Caihuan Ke, Qiaoguo Tan, Jian Wang for their help on field sampling. We thank Haiying Lin, Fei Pu, Dongxing Yuan, and Weitao Zhou who provided assistance on the use of MC-ICP-MS. NR 42 TC 0 Z9 0 U1 18 U2 18 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0269-7491 EI 1873-6424 J9 ENVIRON POLLUT JI Environ. Pollut. PD JAN PY 2017 VL 220 BP 1138 EP 1146 DI 10.1016/j.envpol.2016.11.021 PN B PG 9 WC Environmental Sciences SC Environmental Sciences & Ecology GA EG0OO UT WOS:000390732300042 PM 27908487 ER PT J AU Luo, HW Yin, XP Jubb, AM Chen, HM Lu, X Zhang, WH Lin, H Yu, HQ Liang, LY Sheng, GP Gu, BH AF Luo, Hong-Wei Yin, Xiangping Jubb, Aaron M. Chen, Hongmei Lu, Xia Zhang, Weihua Lin, Hui Yu, Han-Qing Liang, Liyuan Sheng, Guo-Ping Gu, Baohua TI Photochemical reactions between mercury (Hg) and dissolved organic matter decrease Hg bioavailability and methylation SO ENVIRONMENTAL POLLUTION LA English DT Article DE Dissolved organic matter; Hg-DOM photolysis; Methylmercury; Biogeochemical transformation; HgS precipitation ID GASEOUS MERCURY; ANOXIC ENVIRONMENTS; ANAEROBIC-BACTERIA; ESTUARINE SEDIMENT; ELEMENTAL MERCURY; NATURAL-WATERS; BOREAL LAKE; METHYLMERCURY; SULFIDE; REDUCTION AB Atmospheric deposition of mercury (Hg) to surface water is one of the dominant sources of Hg in aquatic environments and ultimately drives methylmercury (MeHg) toxin accumulation in fish. It is known that freshly deposited Hg is more readily methylated by microorganisms than aged or preexisting Hg; however the underlying mechanism of this process is unclear. We report that Hg bioavailability is decreased by photochemical reactions between Hg and dissolved organic matter (DOM) in water. Photo irradiation of Hg-DOM complexes results in loss of Sn(II)-reducible (i.e. reactive) Hg and up to an 80% decrease in MeHg production by the methylating bacterium Geobacter sulfurreducens PCA. Loss of reactive Hg proceeded at a faster rate with a decrease in the Hg to DOM ratio and is attributed to the possible formation of mercury sulfide (HgS). These results suggest a new pathway of abiotic photochemical formation of HgS in surface water and provide a mechanism whereby freshly deposited Hg is readily methylated but, over time, progressively becomes less available for microbial uptake and methylation. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Luo, Hong-Wei; Yin, Xiangping; Jubb, Aaron M.; Chen, Hongmei; Lu, Xia; Zhang, Weihua; Lin, Hui; Liang, Liyuan; Gu, Baohua] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA. [Luo, Hong-Wei; Yu, Han-Qing; Sheng, Guo-Ping] Univ Sci & Technol China, Dept Chem, Hefei 230026, Peoples R China. [Zhang, Weihua] Sun Yat Sen Univ, Sch Environm Sci & Engn, Guangzhou 510006, Guangdong, Peoples R China. [Liang, Liyuan] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Gu, BH (reprint author), Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA. EM gub1@ornl.gov RI Yu, Han-Qing/F-7925-2010; OI Jubb, Aaron/0000-0001-6875-1079 FU Office of Biological and Environmental Research, Office of Science, U.S. Department of Energy (DOE) as part of the Mercury Science Focus Area at Oak Ridge National Laboratory (ORNL); DOE [DE-AC05-00OR22725]; Chinese Scholarship Council (CSC) of China; Office of Biological and Environmental Research FX We thank Roslie Chu and Nikola Tolic at Environmental Molecular Sciences Laboratory (EMSL), Pacific Northwest National Laboratory, for technical assistance with FTICR-MS analysis. This research was sponsored by the Office of Biological and Environmental Research, Office of Science, U.S. Department of Energy (DOE) as part of the Mercury Science Focus Area at Oak Ridge National Laboratory (ORNL), which is managed by UT-Battelle LLC for the DOE under Contract DE-AC05-00OR22725. HWL, XL, and WZ were partially supported by the Chinese Scholarship Council (CSC) of China. A portion of this research was performed using EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research. NR 49 TC 0 Z9 0 U1 38 U2 38 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0269-7491 EI 1873-6424 J9 ENVIRON POLLUT JI Environ. Pollut. PD JAN PY 2017 VL 220 BP 1359 EP 1365 DI 10.1016/j.envpol.2016.10.099 PN B PG 7 WC Environmental Sciences SC Environmental Sciences & Ecology GA EG0OO UT WOS:000390732300064 PM 27836473 ER PT J AU Mittal, S AF Mittal, Sparsh TI A Survey of Techniques for Architecting and Managing GPU Register File SO IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS LA English DT Article DE Review; classification; GPGPU; GPU; register file; reliability; performance; power management; non; volatile memory; embedded DRAM (eDRAM) ID MEMORY; SYSTEMS; GPGPUS; CACHE AB To support their massively-multithreaded architecture, GPUs use very large register file (RF) which has a capacity higher than even L1 and L2 caches. In total contrast, traditional CPUs use tiny RF and much larger caches to optimize latency. Due to these differences, along with the crucial impact of RF in determining GPU performance, novel and intelligent techniques are required for managing GPU RF. In this paper, we survey the techniques for designing and managing GPU RF. We discuss techniques related to performance, energy and reliability aspects of RF. To emphasize the similarities and differences between the techniques, we classify them along several parameters. The aim of this paper is to synthesize the state-of-art developments in RF management and also stimulate further research in this area. C1 [Mittal, Sparsh] Oak Ridge Natl Lab, Future Technol Grp, POB 2008, Oak Ridge, TN 37830 USA. RP Mittal, S (reprint author), Oak Ridge Natl Lab, Future Technol Grp, POB 2008, Oak Ridge, TN 37830 USA. EM mittals@ornl.gov OI Mittal, Sparsh/0000-0002-2908-993X FU U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research FX Support for this work was provided by U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research. NR 55 TC 1 Z9 1 U1 2 U2 2 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1045-9219 EI 1558-2183 J9 IEEE T PARALL DISTR JI IEEE Trans. Parallel Distrib. Syst. PD JAN 1 PY 2017 VL 28 IS 1 BP 16 EP 28 DI 10.1109/TPDS.2016.2546249 PG 13 WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA EF9UJ UT WOS:000390676100003 ER PT J AU Azad, A Buluc, A Pothen, A AF Azad, Ariful Buluc, Aydin Pothen, Alex TI Computing Maximum Cardinality Matchings in Parallel on Bipartite Graphs via Tree-Grafting SO IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS LA English DT Article DE Cardinality matching; bipartite graph; tree grafting; parallel algorithms ID RELABEL BASED ALGORITHMS; SPARSE AB It is difficult to obtain high performance when computing matchings on parallel processors because matching algorithms explicitly or implicitly search for paths in the graph, and when these paths become long, there is little concurrency. In spite of this limitation, we present a new algorithm and its shared-memory parallelization that achieves good performance and scalability in computing maximum cardinality matchings in bipartite graphs. Our algorithm searches for augmenting paths via specialized breadth-first searches (BFS) from multiple source vertices, hence creating more parallelism than single source algorithms. Algorithms that employ multiple-source searches cannot discard a search tree once no augmenting path is discovered from the tree, unlike algorithms that rely on single-source searches. We describe a novel tree-grafting method that eliminates most of the redundant edge traversals resulting from this property of multiple-source searches. We also employ the recent direction-optimizing BFS algorithm as a subroutine to discover augmenting paths faster. Our algorithm compares favorably with the current best algorithms in terms of the number of edges traversed, the average augmenting path length, and the number of iterations. We provide a proof of correctness for our algorithm. Our NUMA-aware implementation is scalable to 80 threads of an Intel multiprocessor and to 240 threads on an Intel Knights Corner coprocessor. On average, our parallel algorithm runs an order of magnitude faster than the fastest algorithms available. The performance improvement is more significant on graphs with small matching number. C1 [Azad, Ariful; Buluc, Aydin] Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. [Pothen, Alex] Purdue Univ, Dept Comp Sci, W Lafayette, IN 47907 USA. RP Azad, A (reprint author), Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. EM azad@lbl.gov; abuluc@lbl.gov; apothen@purdue.edu FU US Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Applied Mathematics program [DE-AC02-05CH11231]; US National Science Foundation (NSF) [CCF 1218196, 1552323]; DOE [DE-FG02-13ER26135] FX This material is based upon work supported by the US Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Applied Mathematics program under contract number No. DE-AC02-05CH11231 and by US National Science Foundation (NSF) grants CCF 1218196 and 1552323, and DOE grant DE-FG02-13ER26135. NR 33 TC 0 Z9 0 U1 2 U2 2 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1045-9219 EI 1558-2183 J9 IEEE T PARALL DISTR JI IEEE Trans. Parallel Distrib. Syst. PD JAN 1 PY 2017 VL 28 IS 1 BP 44 EP 59 DI 10.1109/TPDS.2016.2546258 PG 16 WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA EF9UJ UT WOS:000390676100005 ER PT J AU Mubarak, M Carothers, CD Ross, RB Carns, P AF Mubarak, Misbah Carothers, Christopher D. Ross, Robert B. Carns, Philip TI Enabling Parallel Simulation of Large-Scale HPC Network Systems SO IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS LA English DT Article DE Massively parallel discrete-event simulation; interconnect networks; trace-based simulation AB With the increasing complexity of today's high-performance computing (HPC) architectures, simulation has become an indispensable tool for exploring the design space of HPC systems-in particular, networks. In order to make effective design decisions, simulations of these systems must possess the following properties: (1) have high accuracy and fidelity, (2) produce results in a timely manner, and (3) be able to analyze a broad range of network workloads. Most state-of-the-art HPC network simulation frameworks, however, are constrained in one or more of these areas. In this work, we present a simulation framework for modeling two important classes of networks used in today's IBM and Cray supercomputers: torus and dragonfly networks. We use the Co-Design of Multi-layer Exascale Storage Architecture (CODES) simulation framework to simulate these network topologies at a flit-level detail using the Rensselaer Optimistic Simulation System (ROSS) for parallel discrete-event simulation. Our simulation framework meets all the requirements of a practical network simulation and can assist network designers in design space exploration. First, it uses validated and detailed flit-level network models to provide an accurate and high-fidelity network simulation. Second, instead of relying on serial time-stepped or traditional conservative discrete-event simulations that limit simulation scalability and efficiency, we use the optimistic event-scheduling capability of ROSS to achieve efficient and scalable HPC network simulations on today's high-performance cluster systems. Third, our models give network designers a choice in simulating a broad range of network workloads, including HPC application workloads using detailed network traces, an ability that is rarely offered in parallel with high-fidelity network simulations. C1 [Mubarak, Misbah; Ross, Robert B.; Carns, Philip] Argonne Natl Lab, Math & Comp Sci MCS Div, 9700 South Cass Ave, Argonne, IL 60439 USA. [Carothers, Christopher D.] Rensselaer Polytech Inst, Dept Comp Sci, 110 8th St, Troy, NY 12180 USA. RP Mubarak, M (reprint author), Argonne Natl Lab, Math & Comp Sci MCS Div, 9700 South Cass Ave, Argonne, IL 60439 USA. EM mubarak@mcs.anl.gov; chrisc@cs.rpi.edu; rross@mcs.anl.gov; carns@mcs.anl.gov FU US Department of Energy, Office of Science, Office of Advanced Scientific Computer Research (ASCR) [DE-AC02-06CH11357] FX This material was based upon work supported by the US Department of Energy, Office of Science, Office of Advanced Scientific Computer Research (ASCR) under contract DE-AC02-06CH11357. This research used resources of the Argonne Leadership Computing Facility (ALCF) at the Argonne National Laboratory and the Computational Center for Innovation at Rensselaer Polytechnic Institute. The authors are thankful to Nikhil Jain (UIUC) for his contributions to CODES network models. Preliminary version of this work has previously appeared in PMBS 2012 workshop (Supercomputing) and ACM SIGSIM PADS 2014. NR 47 TC 0 Z9 0 U1 1 U2 1 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1045-9219 EI 1558-2183 J9 IEEE T PARALL DISTR JI IEEE Trans. Parallel Distrib. Syst. PD JAN 1 PY 2017 VL 28 IS 1 BP 87 EP 100 DI 10.1109/TPDS.2016.2543725 PG 14 WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA EF9UJ UT WOS:000390676100008 ER PT J AU Kim, Y Atchley, S Vallee, GR Lee, S Shipman, GM AF Kim, Youngjae Atchley, Scott Vallee, Geoffroy R. Lee, Sangkeun Shipman, Galen M. TI Optimizing End-to-End Big Data Transfers over Terabits Network Infrastructure SO IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS LA English DT Article DE File and storage systems; parallel file sysetms; networks; I/O scheduling AB While future terabit networks hold the promise of significantly improving big-data motion among geographically distributed data centers, significant challenges must be overcome even on today's 100 gigabit networks to realize end-to-end performance. Multiple bottlenecks exist along the end-to-end path from source to sink, for instance, the data storage infrastructure at both the source and sink and its interplay with the wide-area network are increasingly the bottleneck to achieving high performance. In this paper, we identify the issues that lead to congestion on the path of an end-to-end data transfer in the terabit network environment, and we present a new bulk data movement framework for terabit networks, called LADS. LADS exploits the underlying storage layout at each endpoint to maximize throughput without negatively impacting the performance of shared storage resources for other users. LADS also uses the Common Communication Interface (CCI) in lieu of the sockets interface to benefit from hardware-level zero-copy, and operating system bypass capabilities when available. It can further improve data transfer performance under congestion on the end systems using buffering at the source using flash storage. With our evaluations, we show that LADS can avoid congested storage elements within the shared storage resource, improving input/output bandwidth, and data transfer rates across the high speed networks. We also investigate the performance degradation problems of LADS due to I/O contention on the parallel file system (PFS), when multiple LADS tools share the PFS. We design and evaluate a meta-scheduler to coordinate multiple I/O streams while sharing the PFS, to minimize the I/O contention on the PFS. With our evaluations, we observe that LADS with meta-scheduling can further improve the performance by up to 14 percent relative to LADS without meta-scheduling. C1 [Kim, Youngjae] Sogang Univ, Dept Comp Sci & Engn, Seoul, South Korea. [Atchley, Scott; Vallee, Geoffroy R.; Lee, Sangkeun] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Shipman, Galen M.] Los Alamos Natl Lab, Adv Comp Lab, Los Alamos, NM 87545 USA. RP Kim, Y (reprint author), Sogang Univ, Dept Comp Sci & Engn, Seoul, South Korea. EM youkim@sogang.ac.kr; atchleyes@ornl.gov; valeegr@ornl.gov; lees4@ornl.gov; gshipman@lanl.gov FU Institute for Information & communications Technology Promotion(IITP) - Korea Government (MSIP) [R0190-15-2012]; National Research Foundation of Korea (NRF) - Korea Government (MISP) [2015R1C1A1A0152105]; U.S. DOE [DE-AC05-00OR22725] FX This work was supported in part by Institute for Information & communications Technology Promotion(IITP) grant funded by the Korea Government (MSIP) (No. R0190-15-2012) and by the National Research Foundation of Korea (NRF) grant funded by the Korea Government (MISP) (No. 2015R1C1A1A0152105). The work was also supported by, and used the resources of, the Oak Ridge Leadership Computing Facility, located in the National Center for Computational Sciences at ORNL, which is managed by UT Battelle, LLC for the U.S. DOE (under the contract No. DE-AC05-00OR22725). NR 23 TC 0 Z9 0 U1 2 U2 2 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1045-9219 EI 1558-2183 J9 IEEE T PARALL DISTR JI IEEE Trans. Parallel Distrib. Syst. PD JAN 1 PY 2017 VL 28 IS 1 BP 188 EP 201 DI 10.1109/TPDS.2016.2550439 PG 14 WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA EF9UJ UT WOS:000390676100015 ER PT J AU Kylasa, SB Aktulga, HM Grama, AY AF Kylasa, Sudhir B. Aktulga, Hasan Metin Grama, Ananth Y. TI Reactive Molecular Dynamics on Massively Parallel Heterogeneous Architectures SO IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS LA English DT Article DE Reactive molecular dynamics; parallel GPU implementations; material simulations ID FORCE-FIELD; SIMULATIONS; REAXFF; PROTEINS; DECOMPOSITION; ALGORITHMS; GPU AB We present a parallel implementation of the ReaxFF force field on massively parallel heterogeneous architectures, called PuReMD-Hybrid. PuReMD, on which this work is based, along with its integration into LAMMPS, is currently used by a large number of research groups worldwide. Accelerating this important community codebase that implements a complex reactive force field poses a number of algorithmic, design, and optimization challenges, as we discuss in detail. In particular, different computational kernels are best suited to different computing substrates-CPUs or GPUs. Scheduling these computations requires complex resource management, as well as minimizing data movement across CPUs and GPUs. Integrating powerful nodes, each with multiple CPUs and GPUs, into clusters and utilizing the immense compute power of these clusters requires significant optimizations for minimizing communication and, potentially, redundant computations. From a programming model perspective, PuReMD-Hybrid relies on MPI across nodes, pthreads across cores, and CUDA on the GPUs to address these challenges. Using a variety of innovative algorithms and optimizations, we demonstrate that our code can achieve over 565-fold speedup compared to a single core implementation on a cluster of 36 state-of-the-art GPUs for complex systems. In terms of application performance, our code enables simulations of over 1.8M atoms in under 0.68 seconds per simulation time step. C1 [Kylasa, Sudhir B.] Purdue Univ, Dept Elect & Comp Engn, W Lafayette, IN 47907 USA. [Aktulga, Hasan Metin] Michigan State Univ, Dept Comp Sci & Engn, 428 S Shaw Lane,Room 3115, E Lansing, MI 48824 USA. [Aktulga, Hasan Metin] Lawrence Berkeley Natl Lab, Sci Comp Grp, 1 Cyclotron Rd,MS 50F-1650, Berkeley, CA 94720 USA. [Grama, Ananth Y.] Purdue Univ, Dept Comp Sci, W Lafayette, IN 47907 USA. RP Kylasa, SB (reprint author), Purdue Univ, Dept Elect & Comp Engn, W Lafayette, IN 47907 USA. EM skylasa@purdue.edu; hma@cse.msu.edu; ayg@cs.purdue.edu FU National Science Foundation [CCF 1533795] FX We thank Adri van-Duin for significant help in validating our software on a variety of systems. We also thank Joe Fogarty at the University of Southern Florida for constructing model systems for testing and validation and Michigan State University for providing us access to their GPU cluster for benchmarking our application. This work was supported by the National Science Foundation Grant CCF 1533795. NR 43 TC 0 Z9 0 U1 5 U2 5 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1045-9219 EI 1558-2183 J9 IEEE T PARALL DISTR JI IEEE Trans. Parallel Distrib. Syst. PD JAN 1 PY 2017 VL 28 IS 1 BP 202 EP 214 DI 10.1109/TPDS.2016.2548462 PG 13 WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA EF9UJ UT WOS:000390676100016 ER PT J AU Di, S Robert, Y Vivien, F Cappello, F AF Di, Sheng Robert, Yves Vivien, Frederic Cappello, Franck TI Toward an Optimal Online Checkpoint Solution under a Two-Level HPC Checkpoint Model SO IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS LA English DT Article DE High-performance computing; fault tolerance; optimization; multilevel checkpoint ID REPLICATION AB The traditional single-level checkpointing method suffers from significant overhead on large-scale platforms. Hence, multilevel checkpointing protocols have been studied extensively in recent years. The multilevel checkpoint approach allows different levels of checkpoints to be set (each with different checkpoint overheads and recovery abilities), in order to further improve the fault tolerance performance of extreme-scale HPC applications. How to optimize the checkpoint intervals for each level, however, is an extremely difficult problem. In this paper, we construct an easy-to-use two-level checkpoint model. Checkpoint level 1 deals with errors with low checkpoint/recovery overheads such as transient memory errors, while checkpoint level 2 deals with hardware crashes such as node failures. Compared with previous optimization work, our new optimal checkpoint solution offers two improvements: (1) it is an online solution without requiring knowledge of the job length in advance, and (2) it shows that periodic patterns are optimal and determines the best pattern. We evaluate the proposed solution and compare it with the most up-to-date related approaches on an extreme-scale simulation testbed constructed based on a real HPC application execution. Simulation results show that our proposed solution outperforms other optimized solutions and can improve the performance significantly in some cases. Specifically, with the new solution the wall-clock time can be reduced by up to 25.3 percent over that of other state-of-the-art approaches. Finally, a brute-force comparison with all possible patterns shows that our solution is always within 1 percent of the best pattern in the experiments. C1 [Di, Sheng; Cappello, Franck] Argonne Natl Lab, Math & Comp Sci MCS Div, Chicago, IL 60611 USA. [Robert, Yves; Vivien, Frederic] INRIA, ENS Lyon, Lab LIP, CNRS, Lyon, France. [Robert, Yves; Vivien, Frederic] UCB Lyon, Lyon, France. [Robert, Yves] Univ Tennessee Knoxville, Knoxville, TN USA. RP Di, S (reprint author), Argonne Natl Lab, Math & Comp Sci MCS Div, Chicago, IL 60611 USA. EM disheng222@gmail.com; Yves.Robert@inria.fr; frederic.vivien@inria.fr; cappello@mcs.anl.gov FU European project SCoRPiO; PIA ELCI project; US Department of Energy, Office of Science, Advanced Scientific Computing Research Program [DE-AC02-06CH11357]; INRIA-Illinois-ANL-BSC-JSC-Riken Joint Laboratory on Extreme Scale Computing; Center for Exascale Simulation of Advanced Reactors (CESAR) at Argonne FX The authors would like to thank the reviewers for their comments and suggestions, which greatly helped improve the final version of the paper. This research was funded in part by the European project SCoRPiO, and by the PIA ELCI project. Yves Robert is with Institut Universitaire de France. This research was also based upon work supported by the US Department of Energy, Office of Science, Advanced Scientific Computing Research Program, under Contract DE-AC02-06CH11357; and by the INRIA-Illinois-ANL-BSC-JSC-Riken Joint Laboratory on Extreme Scale Computing, and Center for Exascale Simulation of Advanced Reactors (CESAR) at Argonne. The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne, a US Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. The US Government retains for itself, and others acting on its behalf, a paid-up nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. Equal contributions are made by Sheng Di, Yves Robert, and Frederic Vivien. NR 27 TC 0 Z9 0 U1 0 U2 0 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1045-9219 EI 1558-2183 J9 IEEE T PARALL DISTR JI IEEE Trans. Parallel Distrib. Syst. PD JAN 1 PY 2017 VL 28 IS 1 BP 244 EP 259 DI 10.1109/TPDS.2016.2546248 PG 16 WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA EF9UJ UT WOS:000390676100019 ER PT J AU Namhata, A Zhang, LW Dilmore, RM Oladyshkin, S Nakles, DV AF Namhata, Argha Zhang, Liwei Dilmore, Robert M. Oladyshkin, Sergey Nakles, David V. TI Modeling changes in pressure due to migration of fluids into the Above Zone Monitoring Interval of a geologic carbon storage site SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE Geologic CO2 storage; CCS; Reduced order modeling; Risk assessment; Monitoring; Reservoir simulations ID DEEP SALINE AQUIFERS; CO2 STORAGE; NUMERICAL-SIMULATION; RISK-ASSESSMENT; SEQUESTRATION; INJECTION; LEAKAGE; RESERVOIR; DIOXIDE; SCALE AB An increasing emphasis on the industrial-scale implementation of Carbon dioxide (CO2) storage in geological formations has led to the development of whole-system models to evaluate performance of candidate geologic storage sites and the environmental risk associated with them. Components of that engineered geologic system include the storage reservoir, overlying aquitards (primary caprock and secondary seals) and aquifers (including the above zone monitoring interval, or AZMI, directly overlying the primary seal), and potential leakage pathways including wells, fractures, and faults. Leakage of CO2 and brine through the primary seal to the overlying porous and permeable formations (AZMI) may occur due to the seal's intrinsic permeability and/or the presence of natural fractures or induced perforations or fractures in the caprock. AZMI monitoring may provide a potentially useful source of information about seal performance and subsurface pressure response to potential CO2 and/or brine leakage from the reservoir. Unfortunately, full complexity simulations of the geologic storage system are not computationally affordable, especially given the need to develop many realizations to evaluate uncertainties in system performance. Thus, the goal of the current work is to present a novel reduced order model (ROM) for AZMI that simulates fluid (i.e., CO2 and brine) flow above the seal, and verify performance of the ROM. The AZMI model predicts spatial changes in pressure over time in the zone above the primary seal due to migration of fluids from the reservoir. A case is examined wherein CO2 is injected into a storage reservoir for 30 years and a heterogeneous primary seal exists above the reservoir with some permeable zones. The model results are verified against those of a numerical simulator. The new AZMI model provides an improvement in computation time by a factor of approximately 2000 times to that of the numerical simulator and provides predictions that approximate those of the comparable numerical simulation. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Namhata, Argha; Nakles, David V.] Carnegie Mellon Univ, Dept Civil & Environm Engn, Pittsburgh, PA 15217 USA. [Namhata, Argha; Zhang, Liwei; Dilmore, Robert M.] Natl Energy Technol Lab, Dept Energy, 626 Cochrans Mill Rd, Pittsburgh, PA 15236 USA. [Oladyshkin, Sergey] Univ Stuttgart, Dept Stochast Simulat & Safety Res Hydrosyst IWS, Stuttgart, Germany. RP Namhata, A (reprint author), Carnegie Mellon Univ, Dept Civil & Environm Engn, Pittsburgh, PA 15217 USA. EM argha.namhata@gmail.com OI Namhata, Argha/0000-0001-6876-0733 FU U.S. Department of Energy's (DOE) Office of Fossil Energy's CCS and Crosscutting Research Programs; Department of Civil and Environmental Engineering; Bertucci fellowship program at Carnegie Mellon University; Oak Ridge Institute for Science & Education (ORISE) FX This work was completed as part of the National Risk Assessment Partnership (NRAP) project. Support for this project came from the U.S. Department of Energy's (DOE) Office of Fossil Energy's CCS and Crosscutting Research Programs, by the Department of Civil and Environmental Engineering and the Bertucci fellowship program at Carnegie Mellon University, and by training fellowship through the Oak Ridge Institute for Science & Education (ORISE). The authors would like to thank Grant Bromhal, Traci Rodosta, Robert Romanosky, M. Kylee Rice, and Steven Seachman of NETL and Mark Ackwiecz and Regis Conrad of U.S. DOE, Fossil Energy for their technical direction and Programmatic guidance; Mitchell Small and Athanasios Karamalidis of Carnegie Mellon University; Seth King and Ernest Lindner of AECOM, Inc. at NETL, and Ya-Mei Yang of NETL/ORISE at NETL for their valuable technical comments. NR 57 TC 1 Z9 1 U1 3 U2 3 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD JAN PY 2017 VL 56 BP 30 EP 42 DI 10.1016/j.ijggc.2016.11.012 PG 13 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA EF6UR UT WOS:000390466900004 ER PT J AU Sun, Y Zhang, F Ye, Z Ding, ZJ Mendelev, MI Kramer, MJ Wang, CZ Ho, KM AF Sun, Yang Zhang, Feng Ye, Zhuo Ding, Zejun Mendelev, Mikhail I. Kramer, Matthew J. Wang, Cai-Zhuang Ho, Kai-Ming TI Structural ordering at solid-liquid interfaces in Al-Sm system: A molecular-dynamics study SO MATERIALS LETTERS LA English DT Article DE Solid-liquid interfaces; Structural ordering; Molecular dynamics simulations; Al-Sm ID SIMULATION; ALUMINUM; ALLOY AB The structural ordering at solid-liquid interfaces far from equilibrium is studied with molecular dynamics simulations for the Al-Sm system. Using the van-Hove self-correlation function as the criterion to identify attachment/detachment events that occur at the interface, we are able to determine the time-dependent interface position, and characterize the detailed interfacial structure ordering surrounding the attached atoms. For the interface between an undercooled Al90Sm10 liquid and a metastable cubic structure, the solid induces the crystalline order of the cubic phase in the liquid layers, promoting the continuous growth of the crystal phase. When the same liquid is put in contact with f.c.c. Al, Sm from the liquid can still attach to the solid interface despite its insolubility in the Al lattice. Non-f.c.c. order is revealed surrounding the attached Sm atoms. We show that the local structure ordering at interface is highly correlated to solid packing and liquid ordering. C1 [Sun, Yang; Ding, Zejun; Ho, Kai-Ming] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China. [Sun, Yang; Ding, Zejun; Ho, Kai-Ming] Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China. [Sun, Yang; Zhang, Feng; Ye, Zhuo; Mendelev, Mikhail I.; Kramer, Matthew J.; Wang, Cai-Zhuang; Ho, Kai-Ming] US DOE, Ames Lab, Ames, IA 50011 USA. [Wang, Cai-Zhuang; Ho, Kai-Ming] Iowa State Univ, Dept Phys, Ames, IA 50011 USA. RP Ho, KM (reprint author), Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China.; Ho, KM (reprint author), Univ Sci & Technol China, Dept Phys, Hefei 230026, Anhui, Peoples R China.; Zhang, F; Ho, KM (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA.; Ho, KM (reprint author), Iowa State Univ, Dept Phys, Ames, IA 50011 USA. EM fzhang@ameslab.gov; kmh@ameslab.gov OI Sun, Yang/0000-0002-4344-2920 FU US Department of Energy, Basic Energy Sciences, Division of Materials Science and Engineering [DE-AC02-07CH11358]; National Natural Science Foundation of China [11274288]; National Basic Research Program of China [2011CB932801, 2012CB933702] FX Work at Ames Laboratory was supported by the US Department of Energy, Basic Energy Sciences, Division of Materials Science and Engineering, under Contract No. DE-AC02-07CH11358, including a grant of computer time at the National Energy Research Supercomputing Center (NERSC) in Berkeley, CA. Z.J.D. acknowledges support from the National Natural Science Foundation of China (No. 11274288) and the National Basic Research Program of China (No. 2011CB932801 and No. 2012CB933702). NR 31 TC 0 Z9 0 U1 9 U2 9 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-577X EI 1873-4979 J9 MATER LETT JI Mater. Lett. PD JAN 1 PY 2017 VL 186 BP 26 EP 29 DI 10.1016/j.matlet.2016.07.046 PG 4 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA EF7FC UT WOS:000390494500006 ER PT J AU Zhu, ZW Wang, YD Hao, YL Liu, JP Zhang, QH Li, RG Wang, HL Ren, Y AF Zhu, Zhaowei Wang, Yandong Hao, Yulin Liu, Jiapeng Zhang, Qinghua Li, Runguang Wang, Haoliang Ren, Yang TI Novel elastic deformation mechanism in multifunctional Ti-Nb alloy SO MATERIALS LETTERS LA English DT Article DE Titanium alloys; High-energy X-ray diffraction; Compression test; Elastic behavior ID PLASTIC-DEFORMATION; SUPERELASTICITY; SCATTERING AB In-situ high-energy X-ray diffraction was used to reveal a novel elastic deformation mechanism of the polycrystalline Ti-24Nb-4Zr-8Sn alloy under uniaxial compression. These experiments of polycrystal provide direct evidence on anomalous change in full widths at half maximum for {110}beta peak during elastic deformation, i.e. peak broadening during unloading and peak narrowing upon loading, which is attributed to the formation of stress-induced irreversible ? phase as clearly demonstrated in single crystal during compression. Difference in modulus between omega and beta phases induces different change in lattice strain causing the broadening and narrowing of diffraction peak near {110}(beta) where actually contains {1120}(omega) under different applied stress. This study offers new perspectives to investigate intrinsic mechanism on specific phase transformation during elastic deformation. C1 [Zhu, Zhaowei; Wang, Yandong; Li, Runguang] Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China. [Hao, Yulin; Wang, Haoliang] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China. [Liu, Jiapeng; Zhang, Qinghua] Beijing Inst Technol, Sch Mat Sci & Engn, Beijing 100081, Peoples R China. [Ren, Yang] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Wang, YD (reprint author), Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China. EM ydwang@ustb.edu.cn RI wang, yandong/G-9404-2013 FU National Natural Science Foundation of China (NSFC) [51471032, 51527801]; National Basic Research Program of China (973 Program) [2012CB619405]; Fundamental Research Funds for the Centre Universities [06111020]; State Key Laboratory for Advanced Metals and Materials [2016Z-01, 2016Z-12, 2016Z-19] FX This work was supported by National Natural Science Foundation of China (NSFC) (Grant no.s 51471032 and 51527801), the National Basic Research Program of China (973 Program) under Contract no 2012CB619405, the Fundamental Research Funds for the Centre Universities (Grant no. 06111020), and the fundamental research fund at the State Key Laboratory for Advanced Metals and Materials (2016Z-01, 2016Z-12, 2016Z-19). NR 13 TC 0 Z9 0 U1 8 U2 8 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-577X EI 1873-4979 J9 MATER LETT JI Mater. Lett. PD JAN 1 PY 2017 VL 186 BP 378 EP 381 DI 10.1016/j.matlet.2016.10.042 PG 4 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA EF7FC UT WOS:000390494500098 ER PT J AU Kohnert, AA Wirth, BD AF Kohnert, Aaron A. Wirth, Brian D. TI Grouping techniques for large-scale cluster dynamics simulations of reaction diffusion processes SO MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING LA English DT Article DE cluster dynamics; radiation damage; point defect kinetics ID SUPERSATURATED LATTICE VACANCIES; ONE-DIMENSIONAL DIFFUSION; DISPLACEMENT CASCADES; MOLECULAR-DYNAMICS; DAMAGE ACCUMULATION; VOID NUCLEATION; FERRITIC ALLOYS; BINARY-ALLOYS; ALPHA-FE; IRON AB Cluster dynamics is a powerful, high fidelity, mesoscale method for modeling the kinetic evolution of point defects, impurities, and their clusters in materials and is commonly used in studying radiation damage. These methods excel at modeling nucleation, but often require too many equations to successfully model the long term growth and coarsening that govern microstructural evolution. One solution to this problem is to group equations into a coarser approximation of the cluster size distribution function which can reduce the cost of solution by many orders of magnitude. While such grouping methods have been advanced for a limited class of problems, no reliable method currently exists for the general case. This paper advances a framework for grouping arbitrary cluster dynamics problems, and develops several competing schemes based on that framework. These schemes are each evaluated against a variety of test problems designed to assess their accuracy, robustness, and efficiency. C1 [Kohnert, Aaron A.; Wirth, Brian D.] Univ Tennessee, Knoxville, TN 37996 USA. [Wirth, Brian D.] Oak Ridge Natl Lab, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. RP Kohnert, AA (reprint author), Univ Tennessee, Knoxville, TN 37996 USA. EM aakohnert@gmail.com FU US Department of Energy, Office of Fusion Energy Sciences [DOE-DE-SC0006661]; Office of Nuclear Energy FX The authors acknowledge financial support from the US Department of Energy, Office of Fusion Energy Sciences through award DOE-DE-SC0006661, as well as the Office of Nuclear Energy through the Nuclear Energy University Programs (NEUP), Integrated Research Project (IRP), and the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. NR 36 TC 0 Z9 0 U1 6 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0965-0393 EI 1361-651X J9 MODEL SIMUL MATER SC JI Model. Simul. Mater. Sci. Eng. PD JAN PY 2017 VL 25 IS 1 AR 015008 DI 10.1088/1361-651X/25/1/015008 PG 23 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA EF8ER UT WOS:000390562200004 ER PT J AU Monazam, ER Breault, RW Weber, J Layfield, K AF Monazam, Esmail R. Breault, Ronald W. Weber, Justin Layfield, Ky TI Elutriation of fines from binary particle mixtures in bubbling fluidized bed cold model SO POWDER TECHNOLOGY LA English DT Article DE Elutriation; Binary mixture, bimodal distribution ID CHEMICAL-LOOPING COMBUSTION; OXYGEN CARRIERS; ENTRAINMENT; FREEBOARD AB The elutriation of fine particles from a binary mixture of particles with different densities and diameters has been investigated in bubbling fluidized bed (BFB). A series of experiments were conducted in a 10 cm diameter, 170 cm tall cylindrical bubbling fluidized bed under various operating conditions. Bed materials with different particle sizes, ranging from 93 pm to 1000 pm powder, and particle densities ranging from 7.9 to 2.45 g/cm(3) were used in these experiments. Various combinations of these solids were mixed and fluidized at several superficial gas velocities. Solid elutriation was measured by collecting the carryover solids exiting the column with a filter. Experimental data on the effects of particle density, particle size, and gas velocity on the elutriation of particles from bubbling fluidized bed of binary mixture are examined. Influence of weight fraction of fines inthe binary mixture on coarse particles was also investigated and discussed. The results indicated that the elutriation rate constant increases with increasing superficial gas velocities and weight fraction of fines in the bed. A generalized correlation for the elutriation rate constant is proposed using the ratio of U-g/U-r, weight fraction of fines, and fines to coarse particle density ratio. Published by Elsevier B.V. C1 [Breault, Ronald W.; Weber, Justin] US DOE, Natl Energy Technol Lab, 3610 Collins Ferry Rd, Morgantown, WV 26507 USA. [Monazam, Esmail R.; Layfield, Ky] REM Engn Serv PLLC, 3537 Collins Ferry Rd, Morgantown, WV 26507 USA. RP Breault, RW (reprint author), US DOE, Natl Energy Technol Lab, 3610 Collins Ferry Rd, Morgantown, WV 26507 USA. EM ronald.breault@netl.doe.gov FU Department of Energy FX The authors acknowledge the Department of Energy for funding the research through the office of Fossil Energy's Gasification Technology and Advanced Research funding programs. Special thanks go to Douglas Straub, and Joseph S. Mei for their assistance with experimental work and data. NR 29 TC 0 Z9 0 U1 7 U2 7 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0032-5910 EI 1873-328X J9 POWDER TECHNOL JI Powder Technol. PD JAN PY 2017 VL 305 BP 340 EP 346 DI 10.1016/j.powtec.2016.09.046 PG 7 WC Engineering, Chemical SC Engineering GA EG0OL UT WOS:000390732000038 ER PT J AU Hashem, J Schneider, E Pryor, M Landsberger, S AF Hashem, Joseph Schneider, Erich Pryor, Mitch Landsberger, Sheldon TI Theoretical neutron damage calculations in industrial robotic manipulators used for non-destructive imaging applications SO PROGRESS IN NUCLEAR ENERGY LA English DT Article DE Neutron radiation damage; MCNP; Radiography; Non-destructive testing; Robotics; Research reactor AB This paper describes how to use MCNP to evaluate the rate of material damage in a robot incurred by exposure to a neutron flux. The example used in this work is that of a robotic manipulator installed in a high intensity, fast, and collimated neutron radiography beam port at the University of Texas at Austin's TRIGA Mark II research reactor. This effort includes taking robotic technologies and using them to automate non-destructive imaging tasks in nuclear facilities where the robotic manipulator acts as the motion control system for neutron imaging tasks. Simulated radiation tests are used to analyze the radiation damage to the robot. Once the neutron damage is calculated using MCNP, several possible shielding materials are analyzed to determine the most effective way of minimizing the neutron damage. Neutron damage predictions provide users the means to simulate geometrical and material changes, thus saving time, money, and energy in determining the optimal setup for a robotic system installed in a radiation environment. Published by Elsevier Ltd. C1 [Hashem, Joseph] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Hashem, Joseph; Schneider, Erich; Pryor, Mitch; Landsberger, Sheldon] Univ Texas Austin, Austin, TX 78712 USA. RP Hashem, J (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM jhashem@lanl.gov NR 20 TC 0 Z9 0 U1 9 U2 9 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0149-1970 J9 PROG NUCL ENERG JI Prog. Nucl. Energy PD JAN PY 2017 VL 94 BP 71 EP 79 DI 10.1016/j.pnucene.2016.09.022 PG 9 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EF7MR UT WOS:000390514200007 ER PT J AU Zou, L Zhao, HH Kim, SJ AF Zou, Ling Zhao, Haihua Kim, Seung Jun TI Numerical study on the Welander oscillatory natural circulation problem using high-order numerical methods SO PROGRESS IN NUCLEAR ENERGY LA English DT Article DE Welander problem; High-order numerical methods; Stability map ID NEWTON-KRYLOV METHOD; 2-PHASE FLOW PROBLEMS; STABILITY BOUNDARIES; LOOP; MODEL; IMPLEMENTATION; PREDICTION; VALIDATION; SCHEME AB In this paper, high-order numerical methods are investigated in a system analysis-like code. The classical Welander oscillatory natural circulation problem, which resembles a simplified example for many types of natural circulation loops widely seen in nuclear reactor systems, was chosen to illustrate the applicability of such methods in system analysis codes, and to demonstrate the advantages of such methods over the low-order methods widely used in existing system analysis codes. As originally studied by Welander, the fluid motion in a differentially heated fluid loop can exhibit stable, weakly unstable, and strongly unstable modes. A theoretical stability map has also been originally derived from the stability analysis. Numerical results obtained in this paper show very good agreement with Welandefs theoretical derivations. For stable cases, numerical results from both the high-order and low-order numerical methods agree well with the non-dimensional flow rate that were analytically derived. The high-order numerical methods give much less numerical errors compared to those using low-order numerical methods. For stability analysis, the high-order numerical methods perfectly predicted the stability map even with coarse mesh and large time step, while the low-order numerical methods failed to do so unless very fine mesh and time step are used. The result obtained in this paper is a strong evidence for the benefits of using high-order numerical methods over the low-order ones, when they are applied to simulate natural circulation phenomenon that has already gained increasing interests in many existing and advanced nuclear reactor designs. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Zou, Ling; Zhao, Haihua] Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. [Kim, Seung Jun] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Zou, L (reprint author), Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. OI Zou, Ling/0000-0003-0664-0474 NR 31 TC 0 Z9 0 U1 1 U2 1 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0149-1970 J9 PROG NUCL ENERG JI Prog. Nucl. Energy PD JAN PY 2017 VL 94 BP 162 EP 172 DI 10.1016/j.pnucene.2016.09.021 PG 11 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EF7MR UT WOS:000390514200015 ER PT J AU Green, MA Emery, K Hishikawa, Y Warta, W Dunlop, ED Levi, DH Ho-Baillie, AWY AF Green, Martin A. Emery, Keith Hishikawa, Yoshihiro Warta, Wilhelm Dunlop, Ewan D. Levi, Dean H. Ho-Baillie, Anita W. Y. TI Solar cell efficiency tables (version 49) SO PROGRESS IN PHOTOVOLTAICS LA English DT Article DE solar cell efficiency; photovoltaic efficiency; energy conversion efficiency ID CONCENTRATOR; CONVERSION AB Consolidated tables showing an extensive listing of the highest independently confirmed efficiencies for solar cells and modules are presented. Guidelines for inclusion of results into these tables are outlined, and new entries since June 2016 are reviewed. Copyright (c) 2016 John Wiley & Sons, Ltd. C1 [Green, Martin A.; Ho-Baillie, Anita W. Y.] Univ New South Wales, Australian Ctr Adv Photovolta, Sydney, NSW 2052, Australia. [Emery, Keith; Levi, Dean H.] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Denver, CO 80401 USA. [Hishikawa, Yoshihiro] Natl Inst Adv Ind Sci & Technol, Res Ctr Photovolta RCPV, Cent 2,Umezono 1-1-1, Tsukuba, Ibaraki 3058568, Japan. [Warta, Wilhelm] Fraunhofer Inst Solar Energy Syst, Dept Characterisat & Simulat, CalLab Cells, Heidenhofstr 2, D-79110 Freiburg, Germany. [Dunlop, Ewan D.] European Commiss Joint Res Ctr, Renewable Energy Unit, Inst Energy, Via E Fermi 2749, IT-21027 Ispra, VA, Italy. RP Green, MA (reprint author), Univ New South Wales, Sch Photovolta & Renewable Energy Engn, Sydney, NSW 2052, Australia. EM m.green@unsw.edu.au FU Australian Government through the Australian Renewable Energy Agency (ARENA); U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory; Japanese New Energy and Industrial Technology Development Organisation (NEDO) under the Ministry of Economy, Trade and Industry (METI) FX The Australian Centre for Advanced Photovoltaics commenced operation in February 2013 with support from the Australian Government through the Australian Renewable Energy Agency (ARENA). The Australian Government does not accept responsibility for the views, information or advice expressed herein. The work by K.Emery was supported by the U.S. Department of Energy under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. The work at AIST was supported in part by the Japanese New Energy and Industrial Technology Development Organisation (NEDO) under the Ministry of Economy, Trade and Industry (METI). NR 52 TC 1 Z9 1 U1 84 U2 84 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1062-7995 EI 1099-159X J9 PROG PHOTOVOLTAICS JI Prog. Photovoltaics PD JAN PY 2017 VL 25 IS 1 BP 3 EP 13 DI 10.1002/pip.2855 PG 11 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EG1OP UT WOS:000390802400001 ER PT J AU Xiao, CX Jiang, CS Moutinho, H Levi, D Yan, YF Gorman, B Al-Jassim, M AF Xiao, Chuanxiao Jiang, Chun-Sheng Moutinho, Helio Levi, Dean Yan, Yanfa Gorman, Brian Al-Jassim, Mowafak TI Locating the electrical junctions in Cu(In,Ga)Se-2 and Cu2ZnSnSe4 solar cells by scanning capacitance spectroscopy SO PROGRESS IN PHOTOVOLTAICS LA English DT Article DE electrical junction location; CIGS; CZTS; scanning capacitance spectroscopy; homojunction; heterointerface ID MICROSCOPY; DELINEATION; DEVICES AB We determined the electrical junction (EJ) locations in Cu(In,Ga)Se-2 (CIGS) and Cu2ZnSnSe4 (CZTS) solar cells with similar to 20-nm accuracy by developing scanning capacitance spectroscopy (SCS) applicable to the thin-film devices. Cross-sectional sample preparation for the SCS measurement was developed by high-energy ion milling at room temperature for polishing the cross section to make it flat, followed by low-energy ion milling at liquid nitrogen temperature for removing the damaged layer and subsequent annealing for growing a native oxide layer. The SCS shows distinct p-type, transitional, and n-type spectra across the devices, and the spectral features change rapidly with location in the depletion region, which results in determining the EJ with similar to 20-nm resolution. We found an n-type CIGS in the region next to the CIGS/CdS interface; thus, the cell is a homojunction. The EJ is similar to 40nm from the interface on the CIGS side. In contrast, such an n-type CZTS was not found in the CZTS/CdS cells. The EJ is similar to 20nm from the CZTS/CdS interface, which is consistent with asymmetrical carrier concentrations of the p-CZTS and n-CdS in a heterojunction cell. Our results of unambiguously determination of the junction locations contribute significantly to understanding the large open-circuit voltage difference between CIGS and CZTS. Copyright (c) 2016 John Wiley & Sons, Ltd. C1 [Xiao, Chuanxiao; Jiang, Chun-Sheng; Moutinho, Helio; Levi, Dean; Al-Jassim, Mowafak] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Xiao, Chuanxiao; Gorman, Brian] Colorado Sch Mines, Golden, CO 80401 USA. [Yan, Yanfa] Univ Toledo, Toledo, OH 43606 USA. RP Jiang, CS (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM Chun.Sheng.Jiang@nrel.gov FU US Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory FX The authors thank Bobby To for taking the SEM images, Drs. Lorelle Mansfield and Ingrid Repins for providing CIGS and CZTS samples, and Dr. Arrelaine Dameron for growing the Al2O3 layers by ALD, and Dr. Craig Perkins for X-ray photoelectron spectroscopy measurements. This work was supported by the US Department of Energy under contract no. DE-AC36-08GO28308 with the National Renewable Energy Laboratory. NR 16 TC 1 Z9 1 U1 12 U2 12 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1062-7995 EI 1099-159X J9 PROG PHOTOVOLTAICS JI Prog. Photovoltaics PD JAN PY 2017 VL 25 IS 1 BP 33 EP 40 DI 10.1002/pip.2805 PG 8 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EG1OP UT WOS:000390802400004 ER PT J AU Bobela, DC Gedvilas, L Woodhouse, M Horowitz, KAW Basore, PA AF Bobela, David C. Gedvilas, Lynn Woodhouse, Michael Horowitz, Kelsey A. W. Basore, Paul A. TI Economic competitiveness of III-V on silicon tandem one-sun photovoltaic solar modules in favorable future scenarios SO PROGRESS IN PHOTOVOLTAICS LA English DT Article DE III-V on Si; tandem solar cell; Multijunction solar cell; Balance of system costs; Total system costs ID COST; CELL AB Tandem modules combining a III-V top cell with a Si bottom cell offer the potential to increase the solar energy conversion efficiency of one-sun photovoltaic modules beyond 25%, while fully utilizing the global investment that has been made in Si photovoltaics manufacturing. At present, the cost of III-V cells is far too high for this approach to be competitive for one-sun terrestrial power applications. We investigated the system-level economic benefits of both GaAs/Si and InGaP/Si tandem modules in favorable future scenarios where the cost of III-V cells is substantially reduced, perhaps to less than the cost of Si cells. We found, somewhat unexpectedly, that these tandems can reduce installed system cost only when the area-related balance-of-system cost is high, such as for area-constrained residential rooftop systems in the USA. When area-related balance-of-system cost is lower, such as for utility-scale systems, the tandem module offers no benefit. This is because a system using tandem modules is more expensive than one using single-junction Si modules when III-V cells are expensive, and a system using tandem modules is more expensive than one using single-junction III-V modules when III-V cells are inexpensive. Copyright (c) 2016 John Wiley & Sons, Ltd. C1 [Bobela, David C.; Gedvilas, Lynn; Woodhouse, Michael; Horowitz, Kelsey A. W.; Basore, Paul A.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Bobela, DC (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM david.bobela@nrel.gov FU U.S. Department of Energy [DE-AC36-08GO28308]; DE-AC36-08GO28308; DOE Office of Energy Efficiency and Renewable Energy Solar Energy Technologies Program [DE-EE00025784] FX This work was supported by the U.S. Department of Energy under contract no. DE-AC36-08GO28308 with the National Renewable Energy Laboratory. Funding was provided by the DOE Office of Energy Efficiency and Renewable Energy Solar Energy Technologies Program under agreement number DE-EE00025784 for "PV Partnering & Business Development." NR 18 TC 2 Z9 2 U1 8 U2 8 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1062-7995 EI 1099-159X J9 PROG PHOTOVOLTAICS JI Prog. Photovoltaics PD JAN PY 2017 VL 25 IS 1 BP 41 EP 48 DI 10.1002/pip.2808 PG 8 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EG1OP UT WOS:000390802400005 ER PT J AU Tracy, J Bosco, N Novoa, F Dauskardt, R AF Tracy, Jared Bosco, Nick Novoa, Fernando Dauskardt, Reinhold TI Encapsulation and backsheet adhesion metrology for photovoltaic modules SO PROGRESS IN PHOTOVOLTAICS LA English DT Article DE adhesion; reliability; delamination; photovoltaic; encapsulation; backsheet ID PACKAGING MATERIALS; STRESS-TRANSFER; FRACTURE; MATRIX; COMPOSITES; CRACKS; FAILURE; ENERGY AB Photovoltaic modules are designed to operate for decades in terrestrial environments. However, mechanical stress, moisture, and ultraviolet radiation eventually degrade protective materials in modules, particularly their adhesion properties, eventually leading to reduced solar cell performance. Despite the significance of interfacial adhesion to module durability, currently there is no reliable technique for characterizing module adhesion properties. We present a simple and reproducible metrology for characterizing adhesion in photovoltaic modules that is grounded in fundamental concepts of beam and fracture mechanics. Using width-tapered cantilever beam fracture specimens, interfacial adhesion was evaluated on relevant interfaces of encapsulation and backsheet structures of new and 27-year-old historic modules. The adhesion energy, G(c) [J/m(2)], was calculated from the critical value of the strain energy release rate, G, using G=P-2, where (a mechanical and geometric parameter of the fracture specimen) and P (the experimentally measured critical load) are constants. Under some circumstances where testing may result in cracking of brittle layers in the test specimen, measurement of the delamination length in addition to the critical load was necessary to determine G. Relative to new module materials, backsheet adhesion was 95% and 98% lower for historic modules that were exposed (operated in the field) and unexposed (stored on-site, but out of direct sunlight), respectively. Encapsulation adhesion was 87-94% lower in the exposed modules and 31% lower in the unexposed module. The metrology presented here can be used to improve module materials and assess long-term reliability. Copyright (c) 2016 John Wiley & Sons, Ltd. C1 [Tracy, Jared; Novoa, Fernando; Dauskardt, Reinhold] Stanford Univ, Dept Mat Sci & Engn, 496 Lomita Mall,Rm 121, Stanford, CA 94305 USA. [Bosco, Nick] Natl Renewable Energy Lab, Golden, CO USA. RP Dauskardt, R (reprint author), Stanford Univ, Dept Mat Sci & Engn, 496 Lomita Mall,Rm 121, Stanford, CA 94305 USA. EM rhd@stanford.edu FU Department of Energy through the Bay Area Photovoltaic Consortium [DE-EE0004946]; U.S. Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory; U.S. DOE Office of Energy Efficiency and Renewable Energy Solar Energy Technologies Program FX This material is based upon work supported by the Department of Energy through the Bay Area Photovoltaic Consortium under Award Number DE-EE0004946 and the U.S. Department of Energy under Contract No. DE-AC36-08GO28308 with the National Renewable Energy Laboratory. Funding provided by the U.S. DOE Office of Energy Efficiency and Renewable Energy Solar Energy Technologies Program. NR 37 TC 0 Z9 0 U1 1 U2 1 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1062-7995 EI 1099-159X J9 PROG PHOTOVOLTAICS JI Prog. Photovoltaics PD JAN PY 2017 VL 25 IS 1 BP 87 EP 96 DI 10.1002/pip.2817 PG 10 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EG1OP UT WOS:000390802400010 ER PT J AU Hartse, H AF Hartse, Hans TI Allan R. Sanford (1927-2016) In Memoriam SO SEISMOLOGICAL RESEARCH LETTERS LA English DT Biographical-Item C1 [Hartse, Hans] Los Alamos Natl Lab, Geophys Grp, MS F665, Los Alamos, NM 87545 USA. RP Hartse, H (reprint author), Los Alamos Natl Lab, Geophys Grp, MS F665, Los Alamos, NM 87545 USA. EM hartse@lanl.gov NR 1 TC 0 Z9 0 U1 0 U2 0 PU SEISMOLOGICAL SOC AMER PI ALBANY PA 400 EVELYN AVE, SUITE 201, ALBANY, CA 94706-1375 USA SN 0895-0695 EI 1938-2057 J9 SEISMOL RES LETT JI Seismol. Res. Lett. PD JAN PY 2017 VL 88 IS 1 BP 4 EP 5 DI 10.1785/0220160198 PG 2 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EG1IH UT WOS:000390785200002 ER PT J AU Bockholt, BM AF Bockholt, Blaine M. TI Instrument Response and Self-Noise Analysis of Dataloggers at the Idaho National Laboratory SO SEISMOLOGICAL RESEARCH LETTERS LA English DT Article AB This article describes the performance tests of three different digitizers that are currently in use by the Idaho National Laboratory seismic network and other seismic networks worldwide. The three digitizers are the PAR4CH from Symmetric Research, and the DAQ24USB-5V and DAQ24USB-XR from DAQSystems Inc. The theoretical response of each digitizer is discussed, followed by a description of how the filter coefficients were calculated. The empirically determined sensitivities are compared with the sensitivities reported by the manufacturers. Noise measurements were conducted to better understand the limitations of these digitizers. The digital filters used by all three digitizers are a combination of various sinc N filters; therefore, the filter coefficients were calculated by the convolution of N unit rectangle functions. The sensitivity as a function of the gain was measured and compared with the reported manufacturer's sensitivities. The DAQ24USB-5V and DAQ24USB-XR boards are highly accurate (< 0: 6%) for gain settings between 1 and 16 but less accurate (> 1%) for the higher gain settings of 32 and 64. The PAR4CH board is the least accurate (similar to 5%) of the three boards in this study. Noise measurements indicate that at lower sampling rates, 100 samples per second, the DAQ24USB-5Vshows the lowest self-noise and is flat from 1 to 20 Hz, whereas the DAQ24USB-XR has higher self-noise at lower frequencies but is flat after 10 Hz. The PAR4CH has the flattest noise model, but the self-noise is about 30 dB greater than that of the DAQ24USB-5V. At higher sample rates, around 500 samples per second, the DAQ24USB is very flat up to about 200 Hz, after which it begins to drop, whereas the DAQ24USB-XR is relatively flat from 10 Hz till Nyquist, thus indicating that the DAQ24USB-XR is more suitable for applications that require higher sampling rates. C1 [Bockholt, Blaine M.] Idaho Natl Lab, MS 2203,POB 1625, Idaho Falls, ID 83415 USA. RP Bockholt, BM (reprint author), Idaho Natl Lab, MS 2203,POB 1625, Idaho Falls, ID 83415 USA. EM blaine.bockholt@inl.gov NR 23 TC 0 Z9 0 U1 2 U2 2 PU SEISMOLOGICAL SOC AMER PI ALBANY PA 400 EVELYN AVE, SUITE 201, ALBANY, CA 94706-1375 USA SN 0895-0695 EI 1938-2057 J9 SEISMOL RES LETT JI Seismol. Res. Lett. PD JAN PY 2017 VL 88 IS 1 BP 104 EP 112 DI 10.1785/0220160092 PG 9 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EG1IH UT WOS:000390785200013 ER PT J AU Arutt, CN Alles, ML Liao, WJ Gong, HQ Davidson, JL Schrimpf, RD Reed, RA Weller, RA Bolotin, K Nicholl, R Pham, TT Zettl, A Du, QY Hu, JJ Li, M Alphenaar, BW Lin, JT Shurva, PD McNamara, S Walsh, KM Feng, PXL Hutin, L Ernst, T Homeijer, BD Polcawich, RG Proie, RM Jones, JL Glaser, ER Cress, CD Bassiri-Gharb, N AF Arutt, Charles N. Alles, Michael L. Liao, Wenjun Gong, Huiqi Davidson, Jim L. Schrimpf, Ronald D. Reed, Robert A. Weller, Robert A. Bolotin, Kirill Nicholl, Ryan Thang Toan Pham Zettl, Alex Du Qingyang Hu, Juejun Li, Mo Alphenaar, Bruce W. Lin, Ji-Tzuoh Shurva, Pranoy Deb McNamara, Shamus Walsh, Kevin M. Feng, Philip X-L Hutin, Louis Ernst, Thomas Homeijer, Brian D. Polcawich, Ronald G. Proie, Robert M. Jones, Jacob L. Glaser, Evan R. Cress, Cory D. Bassiri-Gharb, Nazanin TI The study of radiation effects in emerging micro and nano electro mechanical systems (M and NEMs) SO SEMICONDUCTOR SCIENCE AND TECHNOLOGY LA English DT Review DE MEMS; NEMS; radiation effects; silicon carbide (SiC); 2D materials; micromachined cantilevers ID MEMS ACCELEROMETERS; MICROELECTROMECHANICAL SYSTEMS; IONIZING-RADIATION; ELASTIC PROPERTIES; LOGIC RELAYS; GRAPHENE; SILICON; SWITCHES; DEVICES; TRANSDUCERS AB The potential of micro and nano electromechanical systems (M and NEMS) has expanded due to advances in materials and fabrication processes. A wide variety of materials are now being pursued and deployed for M and NEMS including silicon carbide (SiC), III-V materials, thinfilm piezoelectric and ferroelectric, electro-optical and 2D atomic crystals such as graphene, hexagonal boron nitride (h-BN), and molybdenum disulfide (MoS2). The miniaturization, functionality and low-power operation offered by these types of devices are attractive for many application areas including physical sciences, medical, space and military uses, where exposure to radiation is a reliability consideration. Understanding the impact of radiation on these materials and devices is necessary for applications in radiation environments. C1 [Arutt, Charles N.; Alles, Michael L.; Liao, Wenjun; Gong, Huiqi; Davidson, Jim L.; Schrimpf, Ronald D.; Reed, Robert A.; Weller, Robert A.] Vanderbilt Univ, Dept Elect Engn & Comp Sci, Nashville, TN 37235 USA. [Bolotin, Kirill; Nicholl, Ryan] Vanderbilt Univ, Dept Phys, Nashville, TN 37235 USA. [Thang Toan Pham; Zettl, Alex] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Du Qingyang; Hu, Juejun] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Li, Mo] Univ Minnesota, Dept Elect & Comp Engn, Minneapolis, MN 55455 USA. [Alphenaar, Bruce W.; Lin, Ji-Tzuoh; Shurva, Pranoy Deb; McNamara, Shamus; Walsh, Kevin M.] Univ Louisville, Dept Elect & Comp Engn, Louisville, KY 40292 USA. [Feng, Philip X-L] Case Western Reserve Univ, Dept Elect & Comp Engn, Cleveland, OH 44106 USA. [Hutin, Louis; Ernst, Thomas] CEA Leti, MINATEC Campus, 17 Rue Martyrs, F-38054 Grenoble 9, France. [Homeijer, Brian D.] Sandia Natl Labs, Albuquerque, NM 87123 USA. [Polcawich, Ronald G.; Proie, Robert M.] Army Res Lab, Adelphi, MD 20783 USA. [Jones, Jacob L.] North Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC 27695 USA. [Glaser, Evan R.; Cress, Cory D.] Naval Res Lab, Elect Sci & Technol Div, Washington, DC 20375 USA. [Bassiri-Gharb, Nazanin] Georgia Inst Technol, GWoodruff Sch Mech Engn, Atlanta, GA 30332 USA. [Bassiri-Gharb, Nazanin] Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA. RP Arutt, CN (reprint author), Vanderbilt Univ, Dept Elect Engn & Comp Sci, Nashville, TN 37235 USA. EM charles.n.arutt@vanderbilt.edu OI Cress, Cory/0000-0001-7563-6693 FU Defense Threat Reduction Agency Basic Research Program [HDTRA1-15-1-0027, HDTRA1-15-1-0035, HDTRA1-15-1-0036, HDTRA1-15-1-0039, HDTRA1-15-1-0060] FX This work is supported by the Defense Threat Reduction Agency Basic Research Program, Grants number: HDTRA1-15-1-0027, HDTRA1-15-1-0035, HDTRA1-15-1-0036, HDTRA1-15-1-0039, and HDTRA1-15-1-0060. NR 85 TC 0 Z9 0 U1 18 U2 18 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0268-1242 EI 1361-6641 J9 SEMICOND SCI TECH JI Semicond. Sci. Technol. PD JAN PY 2017 VL 32 IS 1 AR 013005 DI 10.1088/1361-6641/32/1/013005 PG 14 WC Engineering, Electrical & Electronic; Materials Science, Multidisciplinary; Physics, Condensed Matter SC Engineering; Materials Science; Physics GA EG1ND UT WOS:000390798600001 ER PT J AU Greene, DL Khattak, AJ Liu, J Wang, X Hopson, JL Goeltz, R AF Greene, David L. Khattak, Asad J. Liu, Jun Wang, Xin Hopson, Janet L. Goeltz, Richard TI What is the evidence concerning the gap between on-road and Environmental Protection Agency fuel economy ratings? SO TRANSPORT POLICY LA English DT Article DE Test cycle; On-road; Fuel economy; Gap; My MPG ID SELECTION BIAS; CONSUMPTION; DECISIONS AB U.S. government fuel economy tests are used for two primary purposes: 1) to monitor automobile manufacturers' compliance with fuel economy and greenhouse gas emissions standards and 2) to inform consumers about the fuel economy of passenger cars and light trucks. This study analyzes a unique database of 75,000 fuel economy estimates self-reported by customers of the U.S. government website www.fueleconomy.gov to evaluate the effectiveness of the government's estimates for these two purposes. The analysis shows great variability in individuals' own fuel economy estimates relative to the official government estimates with a small bias relative to the sample average. For consumers, the primary limitation of government fuel economy estimates is imprecision for a given individual rather than bias relative to the average individual. The analysis also examines correlations between individuals' fuel economy estimates and specific technologies, vehicle class, driving style, method used to calculate fuel economy, manufacturer, and state. Gasoline, hybrid and diesel vehicles were separately evaluated. There is some evidence that the shortfall between test cycle fuel economy estimates (used to measure compliance with regulations) and in-use fuel economy estimates (such as those provided by customers of www.fueleconomy.gov) has been increasing since 2005. If this trend continues, it could affect the benefits realized by fuel economy and greenhouse gas emissions standards. A scientifically designed survey of in-use fuel economy is needed to insure that an unbiased sample is collected and that fuel economy is rigorously and consistently measured for all vehicles. The potential for information technology to enable more precise prediction of individual fuel economy should be explored. C1 [Greene, David L.; Khattak, Asad J.] Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN 37996 USA. [Liu, Jun] Univ Texas Austin, Ctr Transportat Res, Austin, TX 78712 USA. [Wang, Xin] Virginia Dept Transportat, Transportat & Mobil Planning Div, Richmond, VA USA. [Hopson, Janet L.] Univ Tennessee, Dept Earth & Planetary Sci, Knoxville, TN 37996 USA. [Goeltz, Richard] Oak Ridge Natl Lab, Ctr Transportat Anal, Oak Ridge, TN USA. RP Khattak, AJ (reprint author), Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN 37996 USA. EM dlgreene@utk.edu; akhattak@utk.edu; jun.liu@utexas.edu; xin.wang@vdot.virginia.gov; jhopson@utk.edu; goeltzrt@ornl.gov NR 40 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0967-070X EI 1879-310X J9 TRANSPORT POLICY JI Transp. Policy PD JAN PY 2017 VL 53 BP 146 EP 160 DI 10.1016/j.tranpol.2016.10.002 PG 15 WC Economics; Transportation SC Business & Economics; Transportation GA EF9IA UT WOS:000390642700015 ER PT J AU Marcon, V Joseph, C Carter, KE Hedges, SW Lopano, CL Guthrie, GD Hakala, JA AF Marcon, Virginia Joseph, Craig Carter, Kimberly E. Hedges, Sheila W. Lopano, Christina L. Guthrie, George D. Hakala, J. Alexandra TI Experimental insights into geochemical changes in hydraulically fractured Marcellus Shale SO APPLIED GEOCHEMISTRY LA English DT Article DE Marcellus Shale; Hydraulic fracturing; Geochemical reactions; Barite; Organic acids ID SUPERCRITICAL CARBON-DIOXIDE; GAS EXTRACTION; WASTE-WATER; CO2 LEAKAGE; FLUID; BRINE; MOBILIZATION; RESERVOIR; BARIUM; BIODEGRADATION AB Hydraulic fracturing applied to organic-rich shales has significantly increased the recoverable volume of methane available for U.S. energy consumption. Fluid-shale reactions in the reservoir may affect longterm reservoir productivity and waste management needs through changes to fracture mineral composition and produced fluid chemical composition. We performed laboratory experiments with Marcellus Shale and lab-generated hydraulic fracturing fluid at elevated pressures and temperatures to evaluate mineral reactions and the release of trace elements into solution. Results from the experiment containing fracturing chemicals show evidence for clay and carbonate dissolution, secondary clay and anhydrite precipitation, and early-stage (24-48 h) fluid enrichment of certain elements followed by depletion in later stages (i.e. Al, Cd, Co, Cr, Cu, Ni, Sc, Zn). Other elements such as As, Fe, Mn, Sr, and Y increased in concentration and remained elevated throughout the duration of the experiment with fracturing fluid. Geochemical modeling of experimental fluid data indicates primary clay dissolution, and secondary formation of smectites and barite, after reaction with fracturing fluid. Changes in aqueous organic composition were observed, indicating organic additives may be chemically transformed or sequestered by the formation after hydraulic fracturing. The NaCl concentrations in our fluids are similar to measured concentrations in Marcellus Shale produced waters, showing that these experiments are representative of reservoir fluid chemistries and can provide insight on geochemical reactions that occur in the field. These results can be applied towards evaluating the evolution of hydraulically-fractured reservoirs, and towards understanding geochemical processes that control the composition of produced water from unconventional shales. Published by Elsevier Ltd. C1 [Marcon, Virginia; Joseph, Craig; Carter, Kimberly E.] Oak Ridge Inst Sci & Educ, Natl Energy Technol Lab, Off Res & Dev, Pittsburgh, PA USA. [Marcon, Virginia] Univ Wyoming, Dept Geol & Geophys, Laramie, WY 82071 USA. [Hedges, Sheila W.] Natl Energy Technol Lab, Off Res & Dev, Pittsburgh, PA USA. [Lopano, Christina L.; Hakala, J. Alexandra] Natl Energy Technol Lab, Res & Innovat Ctr, Pittsburgh, PA USA. [Marcon, Virginia] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM USA. [Marcon, Virginia] Penn State Univ, State Coll, PA USA. [Carter, Kimberly E.] Univ Tennessee, Knoxville, TN USA. RP Hakala, JA (reprint author), Natl Energy Technol Lab, Res & Innovat Ctr, Pittsburgh, PA USA. EM Alexandra.Hakala@netl.doe.gov FU agency of the United States Government FX This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability of responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. NR 70 TC 0 Z9 0 U1 25 U2 25 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0883-2927 J9 APPL GEOCHEM JI Appl. Geochem. PD JAN PY 2017 VL 76 BP 36 EP 50 DI 10.1016/j.apgeochem.2016.11.005 PG 15 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EF3UU UT WOS:000390250900004 ER PT J AU Levinthal, JD Richards, B Snow, MS Watrous, MG McDonald, LW AF Levinthal, Joseph D. Richards, Bryony Snow, Mathew S. Watrous, Matthew G. McDonald, Luther W. TI Correlating NORM with the mineralogical composition of shale at the microstructural and bulk scale SO APPLIED GEOCHEMISTRY LA English DT Article DE Shale; Hydraulic fracturing; Uranium; NORM; TENORM; QEMSCAN; XRD; Mass spectrometry ID UNCONVENTIONAL GAS; ELEMENT GEOCHEMISTRY; URANIUM; PYRITE; BASIN; ACCUMULATION; SEDIMENTS; CHINA; EARTH AB Hydrocarbons produced via hydraulic fracturing of shale formations frequently contain elevated quantities of Technologically Enhanced Naturally Occurring Radioactive Materials (TENORM) that are difficult to dispose of and can be harmful to the environment. This research investigates the elemental composition of seven major shale formations at the bulk and microstructural scale to better understand the relationship between major naturally occurring radioactive elements (NORM) and organic phases within shales. Bulk mineralogy analysis was performed via powder X-ray diffraction to identify which shales were ideal for hydraulic stimulation based on the content of ductile and brittle minerals. To complement the XRD, Quantitative Evaluation of Minerals by Scanning Electron Microscopy (QEMSCAN (R)) was performed to identify non-crystalline phases and provide spatial mapping of the minerals through the shale samples. In addition, XRD and QEMSCAN were used to determine the total sulfur and carbonate content as this greatly contributes to the acidity of the shale and subsequently, U and Th migration. Select samples were characterized by scanning electron microscopy - energy dispersive x-ray spectroscopy (SEM/EDX) to reveal the presence of heavy metals (i.e. U, Pb) near hydrocarbon-rich regions of the shale. The NORM content and organic content were also correlated using gamma well logging. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Levinthal, Joseph D.; McDonald, Luther W.] Univ Utah, Dept Civil & Environm Engn, Nucl Engn Program, 201 Presidents Circle, Salt Lake City, UT 84112 USA. [Richards, Bryony] Univ Utah, EGI, 423 Wakara Way 300, Salt Lake City, UT 84108 USA. [Levinthal, Joseph D.; Snow, Mathew S.; Watrous, Matthew G.] Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. RP McDonald, LW (reprint author), 50 S Cent Campus Dr,MEB 1490A, Salt Lake City, UT 84102 USA. EM luther.mcdonald@utah.edu OI Watrous, Matthew/0000-0002-9233-669X FU U.S. Nuclear Regulatory Commission [NRCHQ13G380009]; Idaho National Laboratory through the National Nuclear Security Administration's Next Generation Safeguards Initiative FX The authors gratefully acknowledge Kocurek Industries, the Energy & Geosciences Institute, and the Ohio Department of Natural Resources, Division of Geological Survey for providing the shale samples. This material is based upon work supported in part by U.S. Nuclear Regulatory Commission Grant NRCHQ13G380009 and the Idaho National Laboratory through the National Nuclear Security Administration's Next Generation Safeguards Initiative. Neither the U.S. Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. References herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the U.S. Government or any agency thereof. Views and opinions of the authors expressed herein do not necessarily state or reflect those of the U.S. Government or any agency thereof. NR 35 TC 0 Z9 0 U1 12 U2 12 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0883-2927 J9 APPL GEOCHEM JI Appl. Geochem. PD JAN PY 2017 VL 76 BP 210 EP 217 DI 10.1016/j.apgeochem.2016.11.004 PG 8 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EF3UU UT WOS:000390250900018 ER PT J AU Hill, WR Griffiths, NA AF Hill, Walter R. Griffiths, Natalie A. TI Nitrogen processing by grazers in a headwater stream: riparian connections SO FRESHWATER BIOLOGY LA English DT Article DE excretion; grazers; growth; nutrient recycling; streams ID N-15 TRACER ADDITION; WOODLAND STREAM; FOOD RESOURCES; PHOSPHORUS; ECOSYSTEM; PERIPHYTON; SNAIL; EXCRETION; NUTRIENTS; DYNAMICS AB 1. Primary consumers play important roles in the cycling of nutrients in headwater streams, storing assimilated nutrients in growing tissue and recycling them through excretion. Although environmental conditions in most headwater streams and their surrounding terrestrial ecosystems vary considerably over the course of a year, relatively little is known about the effects of seasonality on consumer nutrient recycling these streams. In this study, we measured nitrogen accumulated through growth and excreted by the grazing snail Elimia clavaeformis (Pleuroceridae) over the course of 12 months in Walker Branch, identifying close connections between in-stream nitrogen processing and seasonal changes in the surrounding forest. 2. Nitrogen processing rates were positively correlated with ecosystem respiration, which was driven by leaf phenology on streamside trees. Snail nitrogen assimilation, growth and excretion were relatively high in spring before leaf emergence, low in summer when canopy shade was extensive and high again in autumn after leaf-fall. During the time that snails grazed primarily on epilithon (winter, spring and summer), growth and excretion rates followed changes in light and epilithon biomass. In autumn, when snails primarily grazed fallen leaves, leaf-associated microbes provided large subsidies of nitrogen for the snails. Nitrogen accumulation in snail biomass was greater in the 2 months following leaf-fall than at any other time of the year. 3. Snails were less important as nitrogen sinks than as sources of recycled nitrogen in Walker Branch. Over the course of the year, snails excreted approximately 12 times more nitrogen than they accumulated in biomass. Nitrogen accrued during growth in spring was subsequently lost in summer when primary production declined and snails underwent tissue loss. Catabolic losses represented >40% of the nitrogen excreted by the snails in summer. Net nitrogen growth efficiency (growth/assimilation), which varied with food availability, was only 8% for the entire year. Neither growth nor excretion was positively correlated with nitrogen concentrations in grazing substrata. 4. Snails achieved high standing crops and were significant contributors to nitrogen spiralling in Walker Branch. On an areal basis, nitrogen in snail biomass (mgN m(-2)) was two to five times greater than that in epilithon biomass, depending on the season. Snails assimilated and excreted up to 50% of the nitrogen initially taken up by autotrophs and leaf microbes, and they were likely to have additional effects on nitrogen spiraling through egestion and the cropping of assimilative biomass. Primary consumers like Elimia are important catalysts of nutrient movement through headwater streams, decreasing residence times and facilitating fluxes to downstream waters. C1 [Hill, Walter R.] Illinois Nat Hist Survey, Champaign, IL 61820 USA. [Hill, Walter R.] Univ Illinois, Prairie Res Inst, Champaign, IL 61820 USA. [Griffiths, Natalie A.] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN USA. [Griffiths, Natalie A.] Oak Ridge Natl Lab, Div Environm Sci, POB 2008, Oak Ridge, TN 37831 USA. RP Hill, WR (reprint author), 2900 Millstream Lane, Knoxville, TN 37931 USA. EM wrhill@illinois.edu FU U.S. Department of Energy's Office of Science, Biological and Environmental Research; U.S. Department of Energy [DE-AC05-00OR22275] FX Natalie Griffiths was supported by the U.S. Department of Energy's Office of Science, Biological and Environmental Research. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the U.S. Department of Energy under contract DE-AC05-00OR22275. Kitty McCracken and Deanne Brice assisted in the field and laboratory. NR 45 TC 0 Z9 0 U1 15 U2 15 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0046-5070 EI 1365-2427 J9 FRESHWATER BIOL JI Freshw. Biol. PD JAN PY 2017 VL 62 IS 1 BP 17 EP 29 DI 10.1111/fwb.12833 PG 13 WC Marine & Freshwater Biology SC Marine & Freshwater Biology GA EF2HS UT WOS:000390146000002 ER PT J AU Shih, PM Hemp, J Ward, LM Matzke, NJ Fischer, WW AF Shih, P. M. Hemp, J. Ward, L. M. Matzke, N. J. Fischer, W. W. TI Crown group Oxyphotobacteria postdate the rise of oxygen SO GEOBIOLOGY LA English DT Article ID GREAT OXIDATION EVENT; BILLION YEARS AGO; SNOWBALL EARTH; PHYLOGENETIC ANALYSIS; PHOTOSYNTHESIS; EVOLUTION; GENOME; ORIGIN; CYANOBACTERIA; LIFE AB The rise of oxygen ca. 2.3 billion years ago (Ga) is the most distinct environmental transition in Earth history. This event was enabled by the evolution of oxygenic photosynthesis in the ancestors of Cyanobacteria. However, long-standing questions concern the evolutionary timing of this metabolism, with conflicting answers spanning more than one billion years. Recently, knowledge of the Cyanobacteria phylum has expanded with the discovery of non-photosynthetic members, including a closely related sister group termed Melainabacteria, with the known oxygenic phototrophs restricted to a clade recently designated Oxyphotobacteria. By integrating genomic data from the Melainabacteria, cross-calibrated Bayesian relaxed molecular clock analyses show that crown group Oxyphotobacteria evolved ca. 2.0 billion years ago (Ga), well after the rise of atmospheric dioxygen. We further estimate the divergence between Oxyphotobacteria and Melainabacteria ca. 2.5-2.6 Ga, which-if oxygenic photosynthesis is an evolutionary synapomorphy of the Oxyphotobacteria-marks an upper limit for the origin of oxygenic photosynthesis. Together, these results are consistent with the hypothesis that oxygenic photosynthesis evolved relatively close in time to the rise of oxygen. C1 [Shih, P. M.] Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Shih, P. M.] Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA USA. [Hemp, J.; Ward, L. M.; Fischer, W. W.] CALTECH, Div Geol & Planetary Sci, Pasadena, CA 91125 USA. [Matzke, N. J.] Univ Tennessee, Natl Inst Math & Biol Synth, Knoxville, TN USA. RP Shih, PM (reprint author), Joint BioEnergy Inst, Emeryville, CA 94608 USA.; Fischer, WW (reprint author), CALTECH, Div Geol & Planetary Sci, Pasadena, CA 91125 USA. EM pmshih@gmail.com; wfischer@caltech.edu OI Hemp, James/0000-0001-7193-0553; Matzke, Nicholas/0000-0002-8698-7656 FU Gordon and Betty Moore Foundation [GBMF 2550.04]; Joint BioEnergy Institute; U.S. Department of Energy. Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]; National Institute for Mathematical and Biological Synthesis; National Science Foundation; U.S. Department of Homeland Security; U.S. Department of Agriculture through NSF [EF-0832858, DBI-1300426]; University of Tennessee, Knoxville; Agouron Institute and Caltech Center for Environment Microbe Interactions; NSF; NASA [NNX16AJ57G]; Agouron Institute; David and Lucile Packard Foundation FX We thank Dr. Itai Sharon for providing Melainabacteria 16S sequences. P.M.S. was supported by the Gordon and Betty Moore Foundation through Grant GBMF 2550.04 to the Life Sciences Research Foundation and the Joint BioEnergy Institute, which is supported by the U.S. Department of Energy. Office of Science, Office of Biological and Environmental Research, through contract DE-AC02-05CH11231. N.J.M. was supported by the National Institute for Mathematical and Biological Synthesis, an institute sponsored by the National Science Foundation, the U.S. Department of Homeland Security, and the U.S. Department of Agriculture through NSF awards #EF-0832858 and #DBI-1300426, with additional support from The University of Tennessee, Knoxville. J.H. acknowledges support from the Agouron Institute and Caltech Center for Environment Microbe Interactions. L.M.W. received support from a NSF Graduate Research Fellowship. W.W.F. acknowledges funding from NASA Exobiology award #NNX16AJ57G. the Agouron Institute, and the David and Lucile Packard Foundation. We thank Connor Skennerton. Rochelle Soo, and Phil Hugenholtz for helpful feedback on this study. We also appreciate helpful comments from Mario dos Reis and two anonymous reviewers that improved the quality of our study. The authors have no conflict of interest to declare. NR 68 TC 4 Z9 4 U1 14 U2 14 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1472-4677 EI 1472-4669 J9 GEOBIOLOGY JI Geobiology PD JAN PY 2017 VL 15 IS 1 BP 19 EP 29 DI 10.1111/gbi.12200 PG 11 WC Biology; Environmental Sciences; Geosciences, Multidisciplinary SC Life Sciences & Biomedicine - Other Topics; Environmental Sciences & Ecology; Geology GA EF3AD UT WOS:000390195900002 PM 27392323 ER PT J AU Lindsay, MR Anderson, C Fox, N Scofield, G Allen, J Anderson, E Bueter, L Poudel, S Sutherland, K Munson-McGee, JH Van Nostrand, JD Zhou, J Spear, JR Baxter, BK Lageson, DR Boyd, ES AF Lindsay, M. R. Anderson, C. Fox, N. Scofield, G. Allen, J. Anderson, E. Bueter, L. Poudel, S. Sutherland, K. Munson-McGee, J. H. Van Nostrand, J. D. Zhou, J. Spear, J. R. Baxter, B. K. Lageson, D. R. Boyd, E. S. TI Microbialite response to an anthropogenic salinity gradient in Great Salt Lake, Utah SO GEOBIOLOGY LA English DT Article ID MARINE STROMATOLITES; ALGAL STROMATOLITES; WESTERN-AUSTRALIA; NATIONAL-PARK; SHARK BAY; USA; DIVERSITY; LITHIFICATION; COMMUNITIES; WATER AB A railroad causeway across Great Salt Lake, Utah (GSL), has restricted water flow since its construction in 1959, resulting in a more saline North Arm (NA; 24%-31% salinity) and a less saline South Arm (SA; 11%-14% salinity). Here, we characterized microbial carbonates collected from the SA and the NA to evaluate the effect of increased salinity on community composition and abundance and to determine whether the communities present in the NA are still actively precipitating carbonate or if they are remnant features from prior to causeway construction. SSU rRNA gene abundances associated with the NA microbialite were three orders of magnitude lower than those associated with the SA microbialite, indicating that the latter community is more productive. SSU rRNA gene sequencing and functional gene microarray analyses indicated that SA and NA microbialite communities are distinct. In particular, abundant sequences affiliated with photoautotrophic taxa including cyanobacteria and diatoms that may drive carbonate precipitation and thus still actively form microbialites were identified in the SA microbialite; sequences affiliated with photoautotrophic taxa were in low abundance in the NA microbialite. SA and NA microbialites comprise smooth prismatic aragonite crystals. However, the SA microbialite also contained micritic aragonite, which can be formed as a result of biological activity. Collectively, these observations suggest that NA microbialites are likely to be remnant features from prior to causeway construction and indicate a strong decrease in the ability of NA microbialite communities to actively precipitate carbonate minerals. Moreover, the results suggest a role for cyanobacteria and diatoms in carbonate precipitation and microbialite formation in the SA of GSL. C1 [Lindsay, M. R.; Anderson, E.; Bueter, L.; Poudel, S.; Munson-McGee, J. H.; Boyd, E. S.] Montana State Univ, Dept Microbiol & Immunol, Bozeman, MT 59717 USA. [Anderson, C.; Fox, N.; Scofield, G.; Allen, J.; Sutherland, K.; Lageson, D. R.] Montana State Univ, Dept Earth Sci, Bozeman, MT 59717 USA. [Van Nostrand, J. D.; Zhou, J.] Univ Oklahoma, Dept Microbiol & Plant Biol, Norman, OK 73019 USA. [Zhou, J.] Tsinghua Univ, Sch Environm, State Key Joint Lab Environm Simulat & Pollut Con, Beijing, Peoples R China. [Zhou, J.] Lawrence Berkeley Natl Lab, Earth Sci Div, Berkeley, CA USA. [Spear, J. R.] Colorado Sch Mines, Dept Civil & Environm Engn, Golden, CO 80401 USA. [Baxter, B. K.] Westminster Coll, Dept Biol, Salt Lake City, UT USA. [Spear, J. R.; Boyd, E. S.] NASA, Astrobiol Inst, Mountain View, CA USA. RP Boyd, ES (reprint author), Montana State Univ, Dept Microbiol & Immunol, Bozeman, MT 59717 USA. EM eboyd@montana.edu FU Utah Department of Natural Resources Division of Forestry, Fire State Lands; NASA Astrobiology Institute [NNA15BB02A] FX The authors thank Laura Kellerman for her assistance and expertise with the field emission scanning electron microscope, Dr. Karlene Hoo, Dean of the Montana State University Graduate School, for providing funds to help defray costs associated with our Precambrian Biosphere graduate class project, Dr. Mark Jutila for providing funds that enabled a class field trip to the Bridger Mountains to observe a stromatolite fossil bed, Donald L. Clark from the Utah Geologic Survey for careful review of this manuscript, and Charles G. Oviatt for helpful discussions regarding the geologic history of GSL. This work was supported by a grant from the Utah Department of Natural Resources Division of Forestry, Fire & State Lands (BKB and ESB) and a grant (NNA15BB02A) from the NASA Astrobiology Institute (JRS and ESB). NR 97 TC 0 Z9 0 U1 11 U2 11 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1472-4677 EI 1472-4669 J9 GEOBIOLOGY JI Geobiology PD JAN PY 2017 VL 15 IS 1 BP 131 EP 145 DI 10.1111/gbi.12201 PG 15 WC Biology; Environmental Sciences; Geosciences, Multidisciplinary SC Life Sciences & Biomedicine - Other Topics; Environmental Sciences & Ecology; Geology GA EF3AD UT WOS:000390195900009 PM 27418462 ER PT J AU Estes, ER Andeer, PF Nordlund, D Wankel, SD Hansel, CM AF Estes, E. R. Andeer, P. F. Nordlund, D. Wankel, S. D. Hansel, C. M. TI Biogenic manganese oxides as reservoirs of organic carbon and proteins in terrestrial and marine environments SO GEOBIOLOGY LA English DT Article ID X-RAY MICROSCOPY; SP STRAIN SG-1; MN(II) OXIDATION; LITTER DECOMPOSITION; MEMBRANE-PROTEINS; HEME PEROXIDASES; MN OXIDES; MATTER; SEDIMENTS; PRESERVATION AB Manganese (Mn) oxides participate in a range of interactions with organic carbon (OC) that can lead to either carbon degradation or preservation. Here, we examine the abundance and composition of OC associated with biogenic and environmental Mn oxides to elucidate the role of Mn oxides as a reservoir for carbon and their potential for selective partitioning of particular carbon species. Mn oxides precipitated in natural brackish waters and by Mn(II)-oxidizing marine bacteria and terrestrial fungi harbor considerable levels of organic carbon (4.1-17.0 mol OC per kg mineral) compared to ferromanganese cave deposits which contain 1-2 orders of magnitude lower OC. Spectroscopic analyses indicate that the chemical composition of Mn oxide-associated OC from microbial cultures is homogeneous with bacterial Mn oxides hosting primarily proteinaceous carbon and fungal Mn oxides containing both protein-and lipopolysaccharide-like carbon. The bacterial Mn oxide-hosted proteins are involved in both Mn(II) oxidation and metal binding by these bacterial species and could be involved in the mineral nucleation process as well. By comparison, the composition of OC associated with Mn oxides formed in natural settings (brackish waters and particularly in cave ferromanganese rock coatings) is more spatially and chemically heterogeneous. Cave Mn oxide-associated organic material is enriched in aliphatic C, which together with the lower carbon concentrations, points to more extensive microbial or mineral processing of carbon in this system relative to the other systems examined in this study, and as would be expected in oligotrophic cave environments. This study highlights Mn oxides as a reservoir for carbon in varied environments. The presence and in some cases dominance of proteinaceous carbon within the biogenic and natural Mn oxides may contribute to preferential preservation of proteins in sediments and dominance of protein-dependent metabolisms in the subsurface biosphere. C1 [Estes, E. R.] Woods Hole Oceanog Inst, Dept Marine Chem & Geochem, MIT WHOI Joint Program Oceanog Appl Ocean Sci & E, Woods Hole, MA 02543 USA. [Estes, E. R.; Andeer, P. F.; Wankel, S. D.; Hansel, C. M.] Woods Hole Oceanog Inst, Dept Marine Chem & Geochem, Woods Hole, MA 02543 USA. [Andeer, P. F.] Lawrence Berkeley Natl Lab, Life Sci Div, Berkeley, CA USA. [Nordlund, D.] Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA USA. RP Hansel, CM (reprint author), Woods Hole Oceanog Inst, Dept Marine Chem & Geochem, Woods Hole, MA 02543 USA. EM chansel@whoi.edu FU NASA [NNX15AM04G]; NSF GRF [1122374]; NSF [EAR-82279000]; WHO! Coastal Ocean Institute grant; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX The authors are grateful to Dan Repeta, Ben Kocar, Deric Learman, Matt Mcllvin, Dawn Moran, Clara Chan, Brandy Toner, and Marco Keiluweit for their helpful insight, to Suzanna Brauer and Mara Cloutier for access to and help collecting the cave samples, and to Brad Tebo for providing Erythrobacter strain SD-21. We also thank two anonymous reviewers, whose thoughtful comments greatly improved this manuscript. This research was supported, in part, by NASA Exobiology grant NNX15AM04G to CMH and SDW, NSF GRF (1122374) (ERE). NSF EAR-82279000 to CMH and a WHO! Coastal Ocean Institute grant to ERE. Portions of this research were conducted at the Stanford Synchrotron Radiation Lightsource (Stanford, CA) and the Advanced Light Source (Berkeley, CA). The use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The authors also acknowledge Tolek Tyliszczak for his support on beamline 11.0.2 at the ALS. NR 77 TC 0 Z9 0 U1 15 U2 15 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1472-4677 EI 1472-4669 J9 GEOBIOLOGY JI Geobiology PD JAN PY 2017 VL 15 IS 1 BP 158 EP 172 DI 10.1111/gbi.12195 PG 15 WC Biology; Environmental Sciences; Geosciences, Multidisciplinary SC Life Sciences & Biomedicine - Other Topics; Environmental Sciences & Ecology; Geology GA EF3AD UT WOS:000390195900011 PM 27396696 ER PT J AU Restrepo-Coupe, N Levine, NM Christoffersen, BO Albert, LP Wu, J Costa, MH Galbraith, D Imbuzeiro, H Martins, G da Araujo, AC Malhi, YS Zeng, XB Moorcroft, P Saleska, SR AF Restrepo-Coupe, Natalia Levine, Naomi M. Christoffersen, Bradley O. Albert, Loren P. Wu, Jin Costa, Marcos H. Galbraith, David Imbuzeiro, Hewlley Martins, Giordane da Araujo, Alessandro C. Malhi, Yadvinder S. Zeng, Xubin Moorcroft, Paul Saleska, Scott R. TI Do dynamic global vegetation models capture the seasonality of carbon fluxes in the Amazon basin? A data-model intercomparison SO GLOBAL CHANGE BIOLOGY LA English DT Article DE Amazonia; carbon dynamics; dynamic global vegetation models; ecosystem-climate interactions; eddy covariance; seasonality; tropical forests phenology ID ENVIRONMENT SIMULATOR JULES; TROPICAL SOUTH-AMERICA; NET PRIMARY PRODUCTION; LEAF-AREA INDEX; RAIN-FOREST; WATER FLUXES; INTERANNUAL VARIABILITY; CLIMATE-CHANGE; PHOTOSYNTHETIC SEASONALITY; STOMATAL CONDUCTANCE AB To predict forest response to long-term climate change with high confidence requires that dynamic global vegetation models (DGVMs) be successfully tested against ecosystem response to short-term variations in environmental drivers, including regular seasonal patterns. Here, we used an integrated dataset from four forests in the Brasil flux network, spanning a range of dry-season intensities and lengths, to determine how well four state-of-the-art models (IBIS, ED2, JULES, and CLM3.5) simulated the seasonality of carbon exchanges in Amazonian tropical forests. We found that most DGVMs poorly represented the annual cycle of gross primary productivity (GPP), of photosynthetic capacity (Pc), and of other fluxes and pools. Models simulated consistent dry-season declines in GPP in the equatorial Amazon (Manaus K34, Santarem K67, and Caxiuana CAX); a contrast to observed GPP increases. Model simulated dry-season GPP reductions were driven by an external environmental factor, 'soil water stress' and consequently by a constant or decreasing photosynthetic infrastructure (Pc), while observed dry-season GPP resulted from a combination of internal biological (leaf-flush and abscission and increased Pc) and environmental (incoming radiation) causes. Moreover, we found models generally overestimated observed seasonal net ecosystem exchange (NEE) and respiration (Re) at equatorial locations. In contrast, a southern Amazon forest (Jaru RJA) exhibited dry-season declines in GPP and Re consistent with most DGVMs simulations. While water limitation was represented in models and the primary driver of seasonal photosynthesis in southern Amazonia, changes in internal biophysical processes, light-harvesting adaptations (e.g., variations in leaf area index (LAI) and increasing leaf-level assimilation rate related to leaf demography), and allocation lags between leaf and wood, dominated equatorial Amazon carbon flux dynamics and were deficient or absent from current model formulations. Correctly simulating flux seasonality at tropical forests requires a greater understanding and the incorporation of internal biophysical mechanisms in future model developments. C1 [Restrepo-Coupe, Natalia] Univ Technol Sydney, Plant Funct Biol & Climate Change Cluster, Sydney, NSW, Australia. [Restrepo-Coupe, Natalia; Christoffersen, Bradley O.; Albert, Loren P.; Wu, Jin; Saleska, Scott R.] Univ Arizona, Dept Ecol & Evolutionary Biol, Tucson, AZ 85721 USA. [Levine, Naomi M.] Univ Southern Calif, Dept Biol Sci, Los Angeles, CA 90089 USA. [Levine, Naomi M.; Moorcroft, Paul] Harvard Univ, Dept Organism & Evolutionary Biol, Cambridge, MA 02138 USA. [Christoffersen, Bradley O.] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM USA. [Christoffersen, Bradley O.; Zeng, Xubin] Univ Arizona, Dept Atmospher Sci, Tucson, AZ USA. [Wu, Jin] Brookhaven Natl Lab, Biol Environm & Climate Sci Dept, Upton, NY 11973 USA. [Costa, Marcos H.; Imbuzeiro, Hewlley] Univ Fed Vicosa, Dept Agr Engn, Vicosa, MG, Brazil. [Galbraith, David] Univ Leeds, Sch Geog, Leeds, W Yorkshire, England. [Martins, Giordane; da Araujo, Alessandro C.] INPA, Manaus, Amazonas, Brazil. [da Araujo, Alessandro C.] Embrapa Amazonia Oriental, Belem, Para, Brazil. [Malhi, Yadvinder S.] Univ Oxford, Environm Change Inst, Sch Geog & Environm, Oxford, England. RP Restrepo-Coupe, N (reprint author), Univ Technol Sydney, Plant Funct Biol & Climate Change Cluster, Sydney, NSW, Australia.; Restrepo-Coupe, N (reprint author), Univ Arizona, Dept Ecol & Evolutionary Biol, Tucson, AZ 85721 USA. EM nataliacoupe@gmail.com OI Levine, Naomi/0000-0002-4963-0535; Restrepo-Coupe, Natalia/0000-0003-3921-1772 FU Gordon and Betty Moore Foundation; NASA LBA-DMIP project [NNX09AL52G]; Plant Functional Biology and Climate Change Cluster at the University of Technology Sydney; National Aeronautics and Space Administration (NASA) LBA investigation [CD-32]; National Science Foundation's Partnerships for International Research and Education (PIRE) [OISE-0730305]; US DOE (BER) NGEE-Tropics project; Next-Generation Ecosystem Experiment (NGEE-Tropics) project from the US DOE, Office of Science, Office of Biological and Environmental Research [DESC00112704] FX This research was funded by the Gordon and Betty Moore Foundation 'Simulations from the Interactions between Climate, Forests, and Land Use in the Amazon Basin: Modeling and Mitigating Large Scale Savannization' project and the NASA LBA-DMIP project (# NNX09AL52G). N.R.C. acknowledges the Plant Functional Biology and Climate Change Cluster at the University of Technology Sydney, the National Aeronautics and Space Administration (NASA) LBA investigation CD-32, the National Science Foundation's Partnerships for International Research and Education (PIRE) (#OISE-0730305) and David Garces Cordoba for their funding and support. B.O.C. and J.W. were funded in part by the US DOE (BER) NGEE-Tropics project to LANL and by the Next-Generation Ecosystem Experiment (NGEE-Tropics) project from the US DOE, Office of Science, Office of Biological and Environmental Research and through contract #DESC00112704 to Brookhaven National Laboratory, respectively. The authors would like to thank Dr. Alfredo Huete, Dr. Sabina Belli, Dr. Lina Mercado, and our collaborators from the LBA-DMIP Dr. Luis Gustavo Goncalves de Goncalves and Dr. Ian Baker, and the staff of each tower site for their support, and/or technical, logistical and extensive fieldwork. We acknowledge the contributions of three anonymous reviewers whose comments helped us to improve the clarity and scientific rigor of this manuscript. Dedicated to the people of the Amazon basin. NR 114 TC 0 Z9 0 U1 34 U2 34 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1354-1013 EI 1365-2486 J9 GLOBAL CHANGE BIOL JI Glob. Change Biol. PD JAN PY 2017 VL 23 IS 1 BP 191 EP 208 DI 10.1111/gcb.13442 PG 18 WC Biodiversity Conservation; Ecology; Environmental Sciences SC Biodiversity & Conservation; Environmental Sciences & Ecology GA EF3IP UT WOS:000390218300017 PM 27436068 ER PT J AU Melo, DR Leggett, RW AF Melo, Dunstana R. Leggett, Richard W. TI A BIOKINETIC MODEL FOR SYSTEMIC NICKEL SO HEALTH PHYSICS LA English DT Article DE biokinetics; International Commission on Radiological Protection; nickel; radiation protection ID REFERENCE VALUES; STABLE-ISOTOPE; TISSUES; RATS; NI-63; METABOLISM; METALS; HUMANS; ORGANS; URINE AB The International Commission on Radiological Protection (ICRP) is updating its suite of reference biokinetic models for internally deposited radionuclides. This paper reviews data for nickel and proposes an updated biokinetic model for systemic (absorbed) nickel in adult humans for use in radiation protection. Compared with the ICRP's current model for nickel, the proposed model is based on a larger set of observations of the behavior of nickel in human subjects and laboratory animals and provides a more realistic description of the paths of movement of nickel in the body. For the two most important radioisotopes of nickel, Ni-59 and Ni-63, the proposed model yields substantially lower dose estimates per unit of activity reaching blood than the current ICRP model. C1 [Melo, Dunstana R.; Leggett, Richard W.] Melohill Technol LLC, 1 Res Court,Suite 450, Rockville, MD 20850 USA. Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Melo, DR (reprint author), Melohill Technol LLC, 1 Res Court,Suite 450, Rockville, MD 20850 USA. EM dunstana.melo@melohilltech.com NR 33 TC 0 Z9 0 U1 0 U2 0 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA TWO COMMERCE SQ, 2001 MARKET ST, PHILADELPHIA, PA 19103 USA SN 0017-9078 EI 1538-5159 J9 HEALTH PHYS JI Health Phys. PD JAN PY 2017 VL 112 IS 1 BP 18 EP 27 DI 10.1097/HP.0000000000000579 PG 10 WC Environmental Sciences; Public, Environmental & Occupational Health; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging SC Environmental Sciences & Ecology; Public, Environmental & Occupational Health; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging GA EF6NL UT WOS:000390447700003 PM 27906784 ER PT J AU Allaf, RM Rivero, IV Ivanov, IN AF Allaf, Rula M. Rivero, Iris V. Ivanov, Ilia N. TI Fabrication and characterization of multiwalled carbon nanotube-loaded interconnected porous nanocomposite scaffolds SO INTERNATIONAL JOURNAL OF POLYMERIC MATERIALS AND POLYMERIC BIOMATERIALS LA English DT Article DE Mechanical properties; nanostructures; porosity; thermal properties; wettability ID TISSUE ENGINEERING SCAFFOLDS; COMPOSITES; POLYMER; DISPERSION; BLEND; FILMS; NANOFIBERS; BEHAVIOR; POROSITY AB Novel nanocomposite porous scaffolds based on poly(epsilon-caprolactone) (PCL) and multiwalled carbon nanotubes (MWCNTs) were manufactured by a compression-molding/polymer-leaching approach utilizing cryomilling for homogeneous dispersion of nanotubes and blending of polymers. Addition of MWCNTs to PCL and PCL/polyglycolide (PGA) blends resulted in significant changes to scaffold morphology compared to control samples despite persistent interconnected porosity. Several structures exhibiting rough and nanotextured surfaces were observed. Mean pore sizes were in the range of similar to 3-5 mu m. The nanocomposites presented good mechanical and water uptake properties. The results of this research provide significant insight into a strategy for producing nanocomposite scaffolds with interconnected porosity. [GRAPHICS] . C1 [Allaf, Rula M.] German Jordanian Univ, Dept Ind Engn, Amman, Jordan. [Rivero, Iris V.] Iowa State Univ, Dept Ind & Mfg Syst Engn, Ames, IA 50011 USA. [Ivanov, Ilia N.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN USA. RP Rivero, IV (reprint author), Iowa State Univ, Dept Ind & Mfg Syst Engn, Ames, IA 50011 USA. EM rivero@iastate.edu OI ivanov, ilia/0000-0002-6726-2502 FU 510 Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility [CNMS2009-052] FX The authors gratefully acknowledge the Texas Tech University Imaging Center, Department of Biological Sciences, for use of the Hitachi S-4300SE/N (NSF MRI 04-511). Thermal analysis was performed under project CNMS2009-052 at the 510 Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. NR 46 TC 0 Z9 0 U1 7 U2 7 PU TAYLOR & FRANCIS AS PI OSLO PA KARL JOHANS GATE 5, NO-0154 OSLO, NORWAY SN 0091-4037 EI 1563-535X J9 INT J POLYM MATER PO JI Int. J. Polym. Mater. Polym. Biomat. PY 2017 VL 66 IS 4 BP 183 EP 192 DI 10.1080/00914037.2016.1201761 PG 10 WC Materials Science, Biomaterials; Polymer Science SC Materials Science; Polymer Science GA EE9YA UT WOS:000389981100002 ER PT J AU Grossiord, C Sevanto, S Adams, HD Collins, AD Dickman, LT McBranch, N Michaletz, ST Stockton, EA Vigil, M McDowell, NG AF Grossiord, Charlotte Sevanto, Sanna Adams, Henry D. Collins, Adam D. Dickman, Lee T. McBranch, Natalie Michaletz, Sean T. Stockton, Elizabeth A. Vigil, Miguel McDowell, Nate G. TI Precipitation, not air temperature, drives functional responses of trees in semi-arid ecosystems SO JOURNAL OF ECOLOGY LA English DT Article DE climate change; ecophysiology; foliar traits; growth; needle structure; phenology; photosynthesis; Pinus edulis Engelm; plasticity; water use efficiency ID CARBON-ISOTOPE DISCRIMINATION; PINYON-JUNIPER WOODLAND; LEAF GAS-EXCHANGE; EXPERIMENTAL DROUGHT; CLIMATE-CHANGE; PHENOTYPIC PLASTICITY; QUERCUS-ILEX; PHOTOSYNTHETIC RESPONSE; PHILLYREA-LATIFOLIA; CHANGING CLIMATE AB 1. Model scenarios of climate change predict that warming and drought will occur simultaneously in the future in many regions. The capacity of woody species to modify their physiology and morphology in response to environmental conditions is widely recognized, but little is known about the responses of trees to reduced precipitation and increased temperature acting simultaneously. 2. In a semi-arid woodland, we assessed the responses in physiological (needle emergence, maximum photosynthesis, stomatal conductance, water use efficiency (WUE) and shoot elongation) and morphological (needle length and thickness, and leaf mass per area (LMA)) foliar traits of pinon pine (Pinus edulis) in response to three years of a 45% reduction in precipitation, a 4.8 degrees C increase in air temperature and their simultaneous effects. 3. A strong change in physiological and morphological traits in response to reduced precipitation was observed. Precipitation reduction delayed needle emergence, decreased photosynthesis and stomatal conductance, increased WUE, decreased shoot elongation and induced shorter needles with a higher LMA. Trees subjected to simultaneous reductions in precipitation and warming demonstrated a similar response. However, atmospheric warming did not induce a response in any of the measured traits. 4. Physiological and morphological traits of trees in this semi-arid climate were more responsive to changes in soil moisture than air temperature. Long-term exposure to seasonal drought stress in arid sites may have resulted in strong plastic responses to this first stressor. However, atmospheric warming probably was not experienced as a stress for trees in this warm and dry climate. Overall, our results indicate that in semi-arid ecosystems where tree functioning is already highly limited by soil water availability, atmospheric warming as anticipated with climate change may have less impact on foliar trait responses than previously thought. C1 [Grossiord, Charlotte; Sevanto, Sanna; Collins, Adam D.; Dickman, Lee T.; McBranch, Natalie; Michaletz, Sean T.; Stockton, Elizabeth A.; Vigil, Miguel; McDowell, Nate G.] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM 87545 USA. [Adams, Henry D.] Oklahoma State Univ, Dept Plant Biol Ecol & Evolut, Stillwater, OK 74078 USA. RP Grossiord, C (reprint author), Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM 87545 USA. EM cgrossiord@lanl.gov FU US Department of Energy, Office of Science, Biological and Environmental Research; Los Alamos National Laboratory FX The Los Alamos Survival-Mortality Experiment (SUMO) is funded by the US Department of Energy, Office of Science, Biological and Environmental Research. We thank Heath Powers for his technical help during the building of the site. We also thank Michel Vennetier, Samuel Briggs and Nuria Garcia-Forner for assistance with the measurement protocol and data collection of needle emergence. We thank George Perkins for isotopic analyses. HDA and STM were supported by a Director's Fellowship from the Los Alamos National Laboratory. NR 89 TC 0 Z9 0 U1 36 U2 36 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0022-0477 EI 1365-2745 J9 J ECOL JI J. Ecol. PD JAN PY 2017 VL 105 IS 1 BP 163 EP 175 DI 10.1111/1365-2745.12662 PG 13 WC Plant Sciences; Ecology SC Plant Sciences; Environmental Sciences & Ecology GA EF4VV UT WOS:000390331000016 ER PT J AU Dijkstra, FA Jenkins, M de Courcelles, VD Keitel, C Barbour, MM Kayler, ZE Adams, MA AF Dijkstra, Feike A. Jenkins, Meaghan de Courcelles, Vivien de Remy Keitel, Claudia Barbour, Margaret M. Kayler, Zachary E. Adams, Mark A. TI Enhanced decomposition and nitrogen mineralization sustain rapid growth of Eucalyptus regnans after wildfire SO JOURNAL OF ECOLOGY LA English DT Article DE microbial activity; microbial carbon use efficiency; mountain ash; nitrogen stable isotope; plant-soil (below-ground) interactions; rhizosphere priming effect; trenched plots ID SOIL ORGANIC-MATTER; F-MUELL FORESTS; ELEVATED CO2; EXTRACTION METHOD; NUTRIENT BALANCE; C-3 LEAVES; CARBON; BIOMASS; ACACIA; FIRE AB 1. Eucalyptus regnans grows rapidly from seed after wildfires, out-competing other species, thereby forming pure stands of mature forests that rank amongst the world's most carbon dense. By global standards, these forests grow on infertile soils. It is unclear how E. regnans is able to obtain large amounts nitrogen (N) from these infertile soils to support its rapid growth after fire. 2. We measured carbon (C) and N stored in plant biomass and photosynthetic rates of E. regnans 2 years after a wildfire and examined whether E. regnans stimulated its own N supply through rootinduced increases in microbial decomposition and N mineralization. We compared microbial biomass, gross N mineralization rates and soil C in trenched and rooted plots. 3. Photosynthetic rates of E. regnans seedlings were high and comparable to photosynthetic rates observed in fertilized crops. Presence of roots of E. regnans and allied microflora enhanced gross N mineralization more than fivefold compared to soil without roots present. Soil microbial biomass was more than doubled by root presence. The soil N pulse caused by the fire and N mineralization rates in the absence of roots were too small to account for the large amount of N stored in E. regnans 2 years after the fire. 4. Our results suggest that E. regnans facilitated its rapid growth by enhancing microbial activity and N mineralization. This enhanced microbial activity also contributed to a substantial loss of soil C (similar to 62% of carbon gained in plant biomass was concurrently lost from soil). 5. Synthesis. At the ecosystem scale, the synergistic effects of plant growth and soil N mineralization need to be carefully assessed against costs to soil C for forests regenerating after disturbance. C1 [Dijkstra, Feike A.; Jenkins, Meaghan; de Courcelles, Vivien de Remy; Keitel, Claudia; Barbour, Margaret M.; Adams, Mark A.] Univ Sydney, Sch Life & Environm Sci, Fac Agr & Environm, Ctr Carbon Water & Food, Camden, NSW 2570, Australia. [Jenkins, Meaghan] Univ Wollongong, Fac Sci Hlth & Med, Sch Biol, Ctr Environm Risk Management Bushfires, Wollongong, NSW 2522, Australia. [Kayler, Zachary E.] Leibniz Ctr Agr Landscape Res, Inst Landscape Biogeochem, D-15374 Muncheberg, Germany. [Kayler, Zachary E.] US Forest Serv, USDA, Northern Res Stn, Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Dijkstra, FA (reprint author), Univ Sydney, Sch Life & Environm Sci, Fac Agr & Environm, Ctr Carbon Water & Food, Camden, NSW 2570, Australia. EM feike.dijkstra@sydney.edu.au FU Australian Research Council [FT100100779] FX This research was supported by the Australian Research Council (FT100100779). We like to thank Michael Kemp for research assistance, Ted Wearne from the Victoria Department of Sustainability and Environment for facilitating access to the site, the Lancefield Guesthouse for their hospitality and facilitating a field laboratory, and two anonymous referees for their constructive comments. The authors have no conflict of interest to declare. NR 48 TC 0 Z9 0 U1 21 U2 21 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0022-0477 EI 1365-2745 J9 J ECOL JI J. Ecol. PD JAN PY 2017 VL 105 IS 1 BP 229 EP 236 DI 10.1111/1365-2745.12663 PG 8 WC Plant Sciences; Ecology SC Plant Sciences; Environmental Sciences & Ecology GA EF4VV UT WOS:000390331000022 ER PT J AU Bdzil, JB Short, M AF Bdzil, John B. Short, Mark TI Theory of Mach reflection of detonation at glancing incidence SO JOURNAL OF FLUID MECHANICS LA English DT Article DE compressible flows; detonation waves; high-speed flow ID VON-NEUMANN PARADOX; WEAK SHOCK-WAVES; TRANSONIC FLOW; DIFFRACTION; EQUATION AB We present a theory for Mach reflection of a detonation undergoing glancing incidence reflection off of a rigid wall. Our focus is on condensed-phase explosives, which we describe with a constant adiabatic gamma equation of state and an irreversible and either state-independent or weakly state-dependent reaction rate. We consider two detonation models: (1) the instantaneous reaction heat-release Chapman-Jouguet (CJ) limit and (2) the spatially resolved reaction heat-release Zeldovich-von Neumann-Doring (ZND) limit, where here we only consider that a small fraction of the detonation energy release is spatially resolved (the SRHR limit). We observe a three-shock reflection in the CJ limit case, with a Mach shock that is curved. We develop an analytical expression for the triple-point track angle as a function of the angle of incidence. For the SRHR model, we observe a smooth lead shock, akin to von Neumann reflection, with no reflected shock in the reaction zone. Only at larger angles of incidence is a three-shock Mach reflection observed. C1 [Bdzil, John B.; Short, Mark] Los Alamos Natl Lab, Shock & Detonat Phys Grp, Los Alamos, NM 87545 USA. RP Bdzil, JB (reprint author), Los Alamos Natl Lab, Shock & Detonat Phys Grp, Los Alamos, NM 87545 USA. EM jbbdzil@gmail.com OI Bdzil, John/0000-0002-8634-2858 NR 32 TC 0 Z9 0 U1 8 U2 8 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0022-1120 EI 1469-7645 J9 J FLUID MECH JI J. Fluid Mech. PD JAN PY 2017 VL 811 BP 269 EP 314 DI 10.1017/jfm.2016.745 PG 46 WC Mechanics; Physics, Fluids & Plasmas SC Mechanics; Physics GA EF5DZ UT WOS:000390352200016 ER PT J AU Parish, CM Unocic, KA Tan, L Zinkle, SJ Kondo, S Snead, LL Hoelzer, DT Katoh, Y AF Parish, C. M. Unocic, K. A. Tan, L. Zinkle, S. J. Kondo, S. Snead, L. L. Hoelzer, D. T. Katoh, Y. TI Helium sequestration at nanoparticle-matrix interfaces in helium plus heavy ion irradiated nanostructured ferritic alloys SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID DISPERSION-STRENGTHENED ALLOY; TEMPERED MARTENSITIC STEELS; DUAL-BEAM IRRADIATION; RAY SPECTRAL IMAGES; RADIATION-DAMAGE; MECHANICAL-PROPERTIES; FRACTURE-TOUGHNESS; ODS-EUROFER; STABILITY; FUSION AB We irradiated four ferritic alloys with energetic Fe and He ions: one castable nanostructured alloy (CNA) containing Ti-W-Ta-carbides, and three nanostructured ferritic alloys (NFAs). The NFAs were: 9Cr containing Y-Ti-O nanoclusters, and two Fe-12Cr-5Al NFAs containing Y-Zr-O or Y-Hf-O clusters. All four were subjected to simultaneous dual-beam Fe + He ion implantation (650 degrees C, similar to 50 dpa, similar to 15 appm He/dpa), simulating fusion-reactor conditions. Examination using scanning/transmission electron microscopy (STEM) revealed high-number-density helium bubbles of similar to 8 nm, similar to 10(21) m(-3) (CNA), and of similar to 3 nm, 10(23) m(-3) (NFAs). STEM combined with multivariate statistical analysis data mining suggests that the precipitate-matrix interfaces in all alloys survived similar to 50 dpa at 650 degrees C and serve as effective helium trapping sites. All alloys appear viable structural material candidates for fusion or advanced fission energy systems. Among these developmental alloys the NFAs appear to sequester the helium into smaller bubbles and away from the grain boundaries more effectively than the early-generation CNA. (C) 2016 Elsevier B.V. All rights reserved. C1 [Parish, C. M.; Unocic, K. A.; Tan, L.; Zinkle, S. J.; Hoelzer, D. T.; Katoh, Y.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Zinkle, S. J.] Univ Tennessee, Knoxville, TN 37996 USA. [Kondo, S.] Kyoto Univ, Inst Adv Energy, Uji, Kyoto 6110011, Japan. [Snead, L. L.] MIT, Cambridge, MA 02139 USA. RP Parish, CM (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM parishcm@ornl.gov RI Parish, Chad/J-8381-2013; Tan, Lizhen/A-7886-2009 OI Tan, Lizhen/0000-0002-3418-2450 FU U.S. Department of Energy, Office of Science, Fusion Energy Sciences; UT-Battelle, LLC [DE-AC05-000R22725]; U.S. Department of Energy FX This research was supported by the U.S. Department of Energy, Office of Science, Fusion Energy Sciences. This manuscript has been authored by UT-Battelle, LLC, under Contract No. DE-AC05-000R22725 with the U.S. Department of Energy. This research was performed, in part, using instrumentation provided by the Department of Energy, Office of Nuclear Energy, Fuel Cycle R&D Program and the Nuclear Science User Facilities (FEI Talos F200X S/TEM). NR 77 TC 1 Z9 1 U1 10 U2 10 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2017 VL 483 BP 21 EP 34 DI 10.1016/j.jnucmat.2016.10.038 PG 14 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA EF1HB UT WOS:000390074800004 ER PT J AU Kenik, EA Busby, JT Gussev, MN Maziasz, PJ Hoelzer, DT Rowcliffe, AF Vitek, JM AF Kenik, E. A. Busby, J. T. Gussev, M. N. Maziasz, P. J. Hoelzer, D. T. Rowcliffe, A. F. Vitek, J. M. TI Structure and mechanical properties of improved cast stainless steels for nuclear applications SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID DEFORMATION-BEHAVIOR; TENSILE DEFORMATION; HARDENING BEHAVIOR; IRRADIATED FCC; NITROGEN; MICROSTRUCTURE; METALS; DEPENDENCE; SPECIMENS; GRAIN AB Casting of stainless steels is a promising and cost saving way of directly producing large and complex structures, such a shield modules or divertors for the ITER. In the present work, a series of modified high nitrogen cast stainless steels has been developed and characterized. The steels, based on the cast equivalent of the composition of 316 stainless steel, have increased N (0.14-0.36%) and Mn (2-5.1%) content; copper was added to one of the heats. Mechanical tests were conducted with non-irradiated and 0.7 dpa neutron irradiated specimens. It was established that alloying by nitrogen significantly improves the yield stress of non-irradiated steels and the deformation hardening rate. Manganese tended to decrease yield stress but increased radiation hardening. The role of copper on mechanical properties was negligibly small. Analysis of structure was conducted using SEM-EDS and the nature and compositions of the second phases and inclusions were analyzed in detail. No ferrite formation or significant precipitation were observed in the modified steels. It was shown that the modified steels, compared to reference material (commercial cast 316L steel), had better strength level, exhibit significantly reduced elemental inhomogeneity and only minor second phase formation. (C) 2016 Elsevier B.V. All rights reserved. C1 [Kenik, E. A.; Busby, J. T.; Maziasz, P. J.; Hoelzer, D. T.; Rowcliffe, A. F.; Vitek, J. M.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Gussev, M. N.] Oak Ridge Natl Lab, Nucl Fuel & Isotopes Div, Oak Ridge, TN 37831 USA. RP Gussev, MN (reprint author), Oak Ridge Natl Lab, Nucl Fuel & Isotopes Div, Oak Ridge, TN 37831 USA. EM gussevmn@ornl.gov FU U.S. Department of Energy, Office of Nuclear Energy; UT-Battelle LLC [DE-AC05-000R22725]; U.S. Department of Energy FX This research was sponsored by the U.S. Department of Energy, Office of Nuclear Energy, for the Light Water Reactor Sustainability Research and Development Effort. The authors would like to thank Dr. T.S. Byun from Oak Ridge National Laboratory (ORNL) for his fruitful discussions on the results and D.P. Stevens for assisting in preparations of this manuscript.; This manuscript has been authored by the Oak Ridge National Laboratory, managed by UT-Battelle LLC under Contract No. DE-AC05-000R22725 with the U.S. Department of Energy. The U.S. Government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US. Government purposes. NR 39 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2017 VL 483 BP 35 EP 43 DI 10.1016/j.jnucmat.2016.10.045 PG 9 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA EF1HB UT WOS:000390074800005 ER PT J AU Ang, C Zinkle, S Shih, C Silva, C Cetiner, N Katoh, Y AF Ang, Caen Zinkle, Steven Shih, Chunghao Silva, Chinthaka Cetiner, Nesrin Katoh, Yutai TI Phase stability, swelling, microstructure and strength of Ti3SiC2-TiC ceramics after low dose neutron irradiation SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID MAX PHASES; M(N+1)AX(N) PHASES; DAMAGE TOLERANCE; TITANIUM CARBIDE; ROOM-TEMPERATURE; ION IRRADIATION; TI3ALC2; RESISTANCE; EVOLUTION; DIFFRACTION AB W(n+1)AX(n) (MAX) phase Ti3SiC2 materials were neutron irradiated at similar to 400, similar to 630, and 700 degrees C to a fluence of similar to 2 x 10(25) n/m(2) (E > 0.1 MeV). After irradiation at similar to 400 degrees C, anisotropic c-axis dilation of-1.5% was observed. Room temperature strength was reduced from 445 +/- 29 MPa to 315 +/- 33 MPa and the fracture surfaces showed flat facets and transgranular cracks instead of typical kink-band deformation and bridging ligaments. XRD phase analysis indicated an increase of 10-15 wd TiC. After irradiation at similar to 700 degrees C there were no lattice parameter changes, similar to 5 wt% decomposition to TiC occurred, and strength was 391 +/- 71 MPa and 378 +/- 31 MPa. The fracture surfaces indicated kink-band based deformation but with lesser extent of delamination than as-received samples. Ti3SiC2 appears to be radiation tolerant at similar to 400 degrees C, and increasingly radiation resistant at similar to 630-700 degrees C, but a higher temperature may be necessary for full recovery. C1 [Ang, Caen; Zinkle, Steven; Shih, Chunghao; Silva, Chinthaka; Cetiner, Nesrin; Katoh, Yutai] Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. [Zinkle, Steven] Univ Tennessee, Knoxville, TN 37996 USA. [Shih, Chunghao] Gen Atom, San Diego, CA 92186 USA. RP Ang, C (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. EM angck@ornl.gov FU Scientific User Facilities Division, Office of Basic Energy Sciences; U.S. Department of Energy, Office of Science, Fusion Energy Sciences [DE-AC05-000R22725]; UT-Battelle, LLC; Department of Energy; DOE Public Access Plan FX The authors would like to thank Brian Eckhart, Michael McAlister, Felipe Mora, Melanie Kirkham and Shawn Reeves for specimen preparation. Stephanie Curlin, Patricia Tedder, Marie Williams, Jordan Couch, Bill Comings and Kenneth Curtis provided technical support for activated samples. Phillip Edmonson provided critical review of the manuscript. This research used equipment at the Low Activation Materials Development and Analysis (LAMDA) and the High Temperature Materials Laboratory (HTML) facility. The High Flux Isotope Reactor (HFIR) and POWGEN facility of the Spallation Neutron Source were sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences. Research supported by the U.S. Department of Energy, Office of Science, Fusion Energy Sciences under Contract No. DE-AC05-000R22725 with UT-Battelle, LLC.; The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). NR 55 TC 0 Z9 0 U1 9 U2 9 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2017 VL 483 BP 44 EP 53 DI 10.1016/j.jnucmat.2016.10.036 PG 10 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA EF1HB UT WOS:000390074800006 ER PT J AU Field, KG Briggs, SA Hu, XX Yamamoto, Y Howard, RH Sridharan, K AF Field, Kevin G. Briggs, Samuel A. Hu, Xunxiang Yamamoto, Yukinori Howard, Richard H. Sridharan, Kumar TI Heterogeneous dislocation loop formation near grain boundaries in a neutron-irradiated commercial FeCrAl alloy SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article DE FeCrAl; Accident tolerant; Phase stability; Dislocation; Grain boundary ID RADIATION-INDUCED SEGREGATION; MODEL FERRITIC/MARTENSITIC STEEL; AUSTENITIC STAINLESS-STEEL; INDUCED SOLUTE SEGREGATION; SIMPLE FERRITIC ALLOYS; SITU ION IRRADIATION; CR-NI ALLOYS; FE; EVOLUTION; ENVIRONMENTS AB FeCrAl alloys are an attractive class of materials for nuclear power applications because of their increased environmental compatibility compared with more traditional nuclear materials. Preliminary studies into the radiation tolerance of FeCrAl alloys under accelerated neutron testing between 300 and 400 degrees C have shown post-irradiation microstructures containing dislocation loops and a Cr-rich alpha' phase. Although these initial studies established the post-irradiation microstructures, there was little to no focus on understanding the influence of pre-irradiation microstructures on this response. In this study, a well annealed commercial FeCrAl alloy, Alkrothal 720, was neutron irradiated to 1.8 displacements per atom (dpa) at 382 degrees C and then the effect of random high-angle grain boundaries on the spatial distribution and size of a < 100 > dislocation loops, a/2 < 111 > dislocation loops, and black dot damage was analyzed using on-zone scanning transmission electron microscopy. Results showed a clear heterogeneous dislocation loop formation with a/2 < 111 > dislocation loops showing an increased number density and size, black dot damage showing a significant number density decrease, and a < 100 > dislocation loops exhibiting an increased size in the vicinity of the grain boundary. These results suggest the importance of the pre-irradiation microstructure and, specifically, defect sink density spacing to the radiation tolerance of FeCrAl alloys. (C) 2016 Elsevier B.V. All rights reserved. C1 [Field, Kevin G.; Hu, Xunxiang; Yamamoto, Yukinori; Howard, Richard H.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Briggs, Samuel A.; Sridharan, Kumar] Univ Wisconsin, Madison, WI 53703 USA. RP Field, KG (reprint author), Mat Sci & Technol Div, POB 2008, Oak Ridge, TN 37831 USA. EM fieldkg@ornl.gov; sabriggs2@wisc.edu; hux1@ornl.gov; yamamotoy@ornl.gov; howardrh@ornl.gov; kumar@engr.wisc.edu OI Howard, Richard/0000-0002-8521-5427; Briggs, Samuel/0000-0002-2490-4720 FU Department of Energy (DOE) Office of Nuclear Energy, Advanced Fuel Campaign of the Fuel Cycle RD program; Scientific User Facilities Division, Office of Basic Energy Sciences, DOE FX The authors would like to thank the Irradiated Materials Examination and Testing facility and Low Activation Materials Development and Analysis laboratory staff for their continuing support of this research. Research was sponsored by the Department of Energy (DOE) Office of Nuclear Energy, Advanced Fuel Campaign of the Fuel Cycle R&D program. Neutron irradiation of FeCrAl alloys at the Oak Ridge National Laboratory's HEIR user facility was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, DOE. A portion of support for one of the authors (SAB) was provided by the DOE Office of Nuclear Energy University Programs. NR 59 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2017 VL 483 BP 54 EP 61 DI 10.1016/j.jnucmat.2016.10.050 PG 8 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA EF1HB UT WOS:000390074800007 ER PT J AU Xu, K Hrma, P Washton, N Schweiger, MJ Kruger, AA AF Xu, Kai Hrma, Pavel Washton, Nancy Schweiger, Michael J. Kruger, Albert A. TI Conversion of nuclear waste to molten glass: Formation of porous amorphous alumina in a high-Al melter feed SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article DE Nuclear waste; Vitrification; Cold cap; Amorphous alumina ID THERMAL-DECOMPOSITION; LOW-PRESSURES; AL-27 NMR; GIBBSITE; SPECTROSCOPY; BOEHMITE; KINETICS; BATCHES AB The transition of Al phases in a simulated high-Al high-level nuclear waste melter feed heated at 5 K min-1 to 700 degrees C was investigated with transmission electron microscopy, Al-27 nuclear magnetic resonance spectroscopy, the Brunauer-Emmett-Teller method, and X-ray diffraction. At temperatures between 300 and 500 degrees C, porous amorphous alumina formed from the dehydration of gibbsite, resulting in increased specific surface area of the feed (similar to 8 m(2) g(-1)). The high-surface-area amorphous alumina formed in this manner could potentially stop salt migration in the cold cap during nuclear waste vitrification. (C) 2016 Elsevier B.V. All rights reserved. C1 [Xu, Kai; Hrma, Pavel; Washton, Nancy; Schweiger, Michael J.] Pacific Northwest Natl Lab, Richland, WA 99352 USA. [Kruger, Albert A.] US DOE, Off River Protect, Richland, WA 99352 USA. RP Xu, K; Hrma, P (reprint author), Pacific Northwest Natl Lab, Richland, WA 99352 USA. EM kaixu@whut.edu.cn; pavel.hrma@pnnl.gov OI Kruger, Albert/0000-0001-8468-0813 FU U.S. Department of Energy (DOE) Waste Treatment and Immobilization Plant; U.S. Department of Energy [DE-AC05-76RL01830] FX This work was undertaken with funding authorized by Federal Project Director William F. Hamel, Jr. of the U.S. Department of Energy (DOE) Waste Treatment and Immobilization Plant. Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC05-76RL01830. The authors would like to thank Xiaohong Shari Li for BET surface area measurement, Matthew J. Olszta for performing TEM, and Jaehun Chun, Yeong-Shyung Chou, Seung Min Lee, and Brian Riley for insightful discussions and comments. NR 28 TC 0 Z9 0 U1 9 U2 9 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2017 VL 483 BP 102 EP 106 DI 10.1016/j.jnucmat.2016.11.005 PG 5 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA EF1HB UT WOS:000390074800011 ER PT J AU Lindemer, TB Silva, CM Henry, JJ McMurray, JW Voit, SL Collins, JL Hunt, RD AF Lindemer, T. B. Silva, C. M. Henry, J. J. McMurray, J. W. Voit, S. L. Collins, J. L. Hunt, R. D. TI Quantification of process variables for carbothermic synthesis of UC1-xNx fuel microspheres SO JOURNAL OF NUCLEAR MATERIALS LA English DT Article ID URANIUM NITRIDE; KINETICS; CARBONITRIDES; MONONITRIDE; FABRICATION; KERNELS; CARBON; UN AB This report details the continued investigation of process variables involved in converting sol-gel-derived, urania-carbon microspheres to similar to 820-mu m-dia. UC(1-x)Nx fuel kernels in flow-through, vertical Mo and W crucibles at temperatures up to 2123 K. Experiments included calcining of air-dried UO3-H2O-C microspheres in Ar and H-2-containing gases, conversion of the resulting UO2-C kernels to dense UO2:2UC in the same gases and vacuum, and its conversion in N-2 to UC1-xNx (x=similar to 0.85). The thermodynamics of the relevant reactions were applied extensively to interpret and control the process variables. Producing the precursor UO2:2UC kernel of similar to 96% theoretical density was required, but its subsequent conversion to UC1-xNx at 2123 K was not accompanied by sintering and resulted in similar to 83-86% of theoretical density. Increasing the UC1-xNx kernel nitride component to similar to 0.98 in flowing N-2-H-2 mixtures to evolve HCN was shown to be quantitatively consistent with present and past experiments and the only useful application of H-2 in the entire process. (C) 2016 Elsevier B.V. All rights reserved. C1 [Lindemer, T. B.] MPi Business Solut Inc, Knoxville, TN 37915 USA. [Silva, C. M.; Henry, J. J.; McMurray, J. W.; Voit, S. L.; Collins, J. L.; Hunt, R. D.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP McMurray, JW (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. EM mcmurrayjw1@ornl.gov OI McMurray, Jacob/0000-0001-5111-3054 FU Advanced Fuels Campaign of the Fuel Cycle R&D program in the Office of Nuclear Energy, US Department of Energy FX The authors wish to acknowledge the aid and technical insight of K. Terrani, L. Snead and T. Besmann as well as the reviews by G. Helmreich and B. Spencer at ORNL. This paper was supported by the Advanced Fuels Campaign of the Fuel Cycle R&D program in the Office of Nuclear Energy, US Department of Energy. NR 32 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0022-3115 EI 1873-4820 J9 J NUCL MATER JI J. Nucl. Mater. PD JAN PY 2017 VL 483 BP 176 EP 191 DI 10.1016/j.jnucmat.2016.11.006 PG 16 WC Materials Science, Multidisciplinary; Nuclear Science & Technology SC Materials Science; Nuclear Science & Technology GA EF1HB UT WOS:000390074800019 ER PT J AU Duguet, T Signoracci, A AF Duguet, T. Signoracci, A. TI Symmetry broken and restored coupled-cluster theory: II. Global gauge symmetry and particle number SO JOURNAL OF PHYSICS G-NUCLEAR AND PARTICLE PHYSICS LA English DT Article DE ab initio many-body methods; symmetry breaking and restoration; near-degenerate finite quantum systems ID PAIRING FORCE MODEL; PLESSET PERTURBATION-THEORY; PROJECTED STATES; QUANTUM-CHEMISTRY; CONVERGENCE; SYSTEMS AB We have recently extended many-body perturbation theory (MBPT) and coupled-cluster theory performed on top of a Slater determinant breaking rotational symmetry to allow for the restoration of the angular momentum at any truncation order (Duguet 2015 J. Phys. G: Nucl. Part. Phys. 42 025107). Following a similar route, we presently extend Bogoliubov MBPT and Bogoliubov coupled cluster theory performed on top of a Bogoliubov reference state breaking global gauge symmetry to allow for the restoration of the particle number at any truncation order. Eventually, formalisms can be merged to handle SU(2) and U(1) symme tries at the same time. The long-term goal relates to the ab initio description of near-degenerate finite quantum systems with an open-shell character. C1 [Duguet, T.] Univ Paris Saclay, CEA, DRF IRFU SPhN, F-91191 Gif Sur Yvette, France. [Duguet, T.] Katholieke Univ Leuven, Inst Kern & Stralingsfys, B-3001 Leuven, Belgium. [Duguet, T.] Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA. [Duguet, T.] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. [Signoracci, A.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Signoracci, A.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. RP Duguet, T (reprint author), Univ Paris Saclay, CEA, DRF IRFU SPhN, F-91191 Gif Sur Yvette, France.; Duguet, T (reprint author), Katholieke Univ Leuven, Inst Kern & Stralingsfys, B-3001 Leuven, Belgium.; Duguet, T (reprint author), Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA.; Duguet, T (reprint author), Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA. EM thomas.duguet@cea.fr; asignora@utk.edu FU US Department of Energy (Oak Ridge National Laboratory) [DEFG02-96ER40963, DE-SC0008499]; Field Work Proposal [ERKBP57] FX TD wishes to thank G Ripka very deeply for enlightening discussions that were instrumental in making this work possible. The authors thank B Bally and V Soma for their careful proofreading of the manuscript. This work was supported in part by the US Department of Energy (Oak Ridge National Laboratory), under Grant Nos. DEFG02-96ER40963 (University of Tennessee), DE-SC0008499 (NUCLEI Sci-DAC collaboration), and the Field Work Proposal ERKBP57. NR 43 TC 1 Z9 1 U1 5 U2 5 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0954-3899 EI 1361-6471 J9 J PHYS G NUCL PARTIC JI J. Phys. G-Nucl. Part. Phys. PD JAN PY 2017 VL 44 IS 1 AR 015103 DI 10.1088/0954-3899/44/1/015103 PG 69 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EF5FK UT WOS:000390355900001 ER PT J AU Hong, WYJ Almomani, A Montazami, R AF Hong, Wangyujue Almomani, Abdallah Montazami, Reza TI Electrochemical and morphological studies of ionic polymer metal composites as stress sensors SO MEASUREMENT LA English DT Article DE IPMC; CNC; Mechanoelectric sensor; Ionomeric sensor ID LITHIUM-SULFUR BATTERIES; FUEL-CELL MEMBRANES; ARTIFICIAL MUSCLES; ELECTROMECHANICAL PERFORMANCE; LIQUID CONCENTRATION; BIOMIMETIC SENSORS; NAFION MEMBRANE; ACTUATORS; DEPOSITION; ELECTRODE AB Ionic polymer metal composites (IPMCs) are the backbone of a wide range of ionic devices. IPMC mechanoelectric sensors are advanced nanostructured transducers capable of converting mechanical strain into easily detectable electric signal. Such attribute is realized by ion mobilization in and through IPMC nanostructure. In this study we have investigated electrochemical and morphological characteristics of IPMCs by varying the morphology of their metal composite component (conductive network composite (CNC)). We have demonstrated the dependence of electrochemical properties on CNC nanostructure as well as mechanoelectrical performance of IPMC sensors as a function of CNC morphology. It is shown that the morphology of CNC can be used as a means to improve sensitivity of IPMC sensors by 3-4 folds. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Hong, Wangyujue; Almomani, Abdallah; Montazami, Reza] Iowa State Univ, Dept Mech Engn, Ames, IA 50011 USA. [Almomani, Abdallah] Iowa State Univ, Dept Aerosp Engn, Ames, IA 50011 USA. [Montazami, Reza] US DOE, Ames Natl Lab, Ames, IA 50011 USA. RP Montazami, R (reprint author), Iowa State Univ, Dept Mech Engn, Ames, IA 50011 USA. EM reza@iastate.edu FU Health Research Initiative (HRI); Presidential Initiative for Interdisciplinary Research (PIIR); Department of Mechanical Engineering at Iowa State University FX The presented work is supported in part by grants from Health Research Initiative (HRI), Presidential Initiative for Interdisciplinary Research (PIIR), and the Department of Mechanical Engineering at Iowa State University. NR 54 TC 0 Z9 0 U1 18 U2 18 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0263-2241 EI 1873-412X J9 MEASUREMENT JI Measurement PD JAN PY 2017 VL 95 BP 128 EP 134 DI 10.1016/j.measurement.2016.09.036 PG 7 WC Engineering, Multidisciplinary; Instruments & Instrumentation SC Engineering; Instruments & Instrumentation GA EF7FL UT WOS:000390495400013 ER PT J AU Roelofs, B Barham, M Cliff, J Joachimski, M Martin, L Trinajstic, K AF Roelofs, Brett Barham, Milo Cliff, John Joachimski, Michael Martin, Laure Trinajstic, Kate TI Assessing the fidelity of marine vertebrate microfossil delta O-18 signatures and their potential for palaeo-ecological and -climatic reconstructions SO PALAEOGEOGRAPHY PALAEOCLIMATOLOGY PALAEOECOLOGY LA English DT Article DE SIMS; GIRMS; Apatite; Temperature; Histology; Oxygen-isotopes ID OXYGEN-ISOTOPE ANALYSIS; CONODONT APATITE DELTA-O-18; DEVONIAN MASS EXTINCTION; WESTERN-AUSTRALIA; CANNING BASIN; SHARK TEETH; STRONTIUM ISOTOPES; FOSSIL TOOTH; PHANEROZOIC SEAWATER; ENVIRONMENTAL-CHANGE AB Conodont biogenic apatite has become a preferred analytical target for oxygen isotope studies investigating ocean temperature and palaeoclimate changes in the Palaeozoic. Despite the growing application in geochemically-based palaeoenvironmental reconstructions, the paucity or absence of conodont fossils in certain facies necessitates greater flexibility in selection of robust oxygen-bearing compounds for analysis. Vertebrate microfossils (teeth, dermal denticles, spines) offer a potential substitute for conodonts from the middle Palaeozoic. Vertebrate bioapatite is particularly advantageous given a fossil record extending to the present with representatives across freshwater to fully marine environments, thus widening the scope of oxygen isotope studies on bioapatite. However, significant tissue heterogeneity within vertebrates and differential susceptibility of these tissues to diagenetic alteration have been raised as potential problems affecting the reliability of the oxygen isotope ratios as palaeoclimatic proxies. Well-preserved vertebrate microfossils and co-occurring conodont fossils from the Upper Devonian and Lower Carboniferous of the Lennard Shelf, Canning Basin, Western Australia, were analysed using bulk (gas isotope ratio mass spectrometry, GIRMS) and in-situ (secondary ion mass spectrometry, SIMS) methodologies, with the latter technique allowing investigation of specific tissues within vertebrate elements. The delta O-18(conodont) results may be interpreted in terms of palaeolatitudinally and environmentally sensible palaeo-salinity and-temperature and provide a baseline standard for comparison against vertebrate microfossil delta O-18 values. Despite an absence of obvious diagenetic modification, GIRMS of vertebrate denticles yielded delta O-18 values depleted in O-18 by 2-4 parts per thousand relative to co-occurring conodonts. SIMS analysis of dentine tissues exhibited significant heterogeneity, while hypermineralised tissues in both scales and teeth produced delta O-18 values comparable with those of associated conodonts. The susceptibility of permeable phosphatic fossil tissues to microbial activity, fluid interaction and introduction of mineral precipitates post-formation is demonstrated in the dentine of vertebrate microfossils, which showed significant heterogeneity and consistent depletion in O-18 relative to conodonts. The hypermineralised tissues present in both teeth and scales appear resistant to many diagenetic processes and indicate potential for palaeoclimatic reconstructions and palaeoecological investigations. (C) 2016 Elsevier B.V. All rights reserved. C1 [Roelofs, Brett; Barham, Milo] Curtin Univ, Dept Appl Geol, GPO Box U1987, Perth, WA 6845, Australia. [Barham, Milo; Trinajstic, Kate] Curtin Univ, Inst Geosci Res TIGeR, Dept Appl Geol, GPO Box U1987, Perth, WA, Australia. [Cliff, John] Pacific Northwest Natl Lab, EMSL, POB 999, Richland, WA 99352 USA. [Joachimski, Michael] Univ Erlangen Nurnberg, GeoZentrum Nordbayem, Schlossgarten 5, D-91054 Erlangen, Germany. [Martin, Laure] Univ Western Australia, CMCA, Nedlands, WA 6009, Australia. [Trinajstic, Kate] Curtin Univ, Dept Environm & Agr, GPO Box U1987, Perth, WA 6845, Australia. RP Roelofs, B (reprint author), Curtin Univ, Dept Appl Geol, GPO Box U1987, Perth, WA 6845, Australia. EM brett.roelofs@postgrad.curtin.edu.au RI Joachimski, Michael/B-9477-2011 FU University, State and Commonwealth Governments; Australian Research Council [DP 110101127]; MRIWA; WA ERA; CSIRO; Chevron Australia Business Unit; Chevron Energy Technology Company; National Science Foundation; Geological Survey of Western Australia FX Thanks to Daniele Lutz from the GeoZentrum Nordbayern, University of Erlangen-Nurnberg, Germany for aiding in the preparation of the fossil material for analysis. BR would like to thank the anonymous reviewers of his dissertation for their helpful comments. In addition, a thank you to the editor Thomas Algeo and the anonymous reviewers for their invaluable comments regarding the manuscript. The authors acknowledge the use of equipment, scientific and technical assistance of the Curtin University Electron Microscope Facility, which has been partially funded by the University, State and Commonwealth Governments. In addition the authors would also like to acknowledge the facilities, and the scientific and technical assistance of the Australian Microscopy 82 Microanalysis Research Facility at the Centre for Microscopy, Characterisation 82 Analysis, The University of Western Australia, a facility funded by the University, State and Commonwealth Governments. The authors are also indebted to Catherine Boisvert, Alison Edmunds and the Melbourne Aquarium for providing access to water samples and naturally shed shark teeth, collected during routine cleaning. Further appreciation goes to Bradley McDonald for access to Durango apatite. We would also like to thank the owners of Brooking Springs and Laurel Downs stations for allowing access to outcrops. BR recognises the receipt of an Australian Postgraduate Award as well as a Curtin Completion Scholarship. This research was funded under Australian Research Council grant DP 110101127 with supporting partners including MRIWA, WA ERA, CSIRO, Chevron Australia Business Unit, Chevron Energy Technology Company, National Science Foundation and the Geological Survey of Western Australia. NR 153 TC 0 Z9 0 U1 6 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0031-0182 EI 1872-616X J9 PALAEOGEOGR PALAEOCL JI Paleogeogr. Paleoclimatol. Paleoecol. PD JAN 1 PY 2017 VL 465 BP 79 EP 92 DI 10.1016/j.palaeo.2016.10.018 PN A PG 14 WC Geography, Physical; Geosciences, Multidisciplinary; Paleontology SC Physical Geography; Geology; Paleontology GA EF7JB UT WOS:000390504800006 ER PT J AU Owen, LR Pickering, EJ Playford, HY Stone, HJ Tucker, MG Jones, NG AF Owen, L. R. Pickering, E. J. Playford, H. Y. Stone, H. J. Tucker, M. G. Jones, N. G. TI An assessment of the lattice strain in the CrMnFeCoNi high-entropy alloy SO ACTA MATERIALIA LA English DT Article DE High-entropy alloys; Neutron diffraction; Lattice strains; Pair correlation function ID ATOMIC SIZE; MULTICOMPONENT ALLOYS; PRINCIPAL ELEMENTS; SCATTERING; AL0.5CRFECONICU; MICROSTRUCTURE; PRECIPITATION; SYSTEM AB The formation of single phase solid solutions from combinations of multiple principal elements, with differing atomic radii, has led to the suggestion that the lattices of high-entropy alloys (HEAs) must be severely distorted. To assess this hypothesis, total scattering measurements using neutron radiation have been performed on the CrMnFeCoNi alloy and compared with similar data from five compositionally simpler materials within the same system. The Bragg diffraction patterns from all of the studied materials were similar, consistent with a face-centered cubic structure, and none showed the pronounced dampening that would be expected from a highly distorted lattice. A more detailed evaluation of the local lattice strain was made by considering the first six coordination shells in the pair distribution functions (PDF), obtained from the total scattering data. Across this range, the HEA exhibited the broadest PDF peaks but these widths were not disproportionately larger than those of the simpler alloys. In addition, of all the materials considered, the HEA was at the highest homologous temperature, and hence the thermal vibrations of the atoms would be greatest. Consequently, the level of local lattice strain required to rationalise a given PDF peak width would be reduced. As a result, the data presented in this study do not indicate that the local lattice strain in the equiatomic CrMnFeCoNi HEA is anomalously large. (C) 2016 Acta Materialia Inc. Published by Elsevier Ltd. This is an open access article under the CC BY license. C1 [Owen, L. R.; Stone, H. J.; Jones, N. G.] Univ Cambridge, Dept Mat Sci & Met, 27 Charles Babbage Rd, Cambridge CB3 0FS, England. [Owen, L. R.; Playford, H. Y.] Rutherford Appleton Lab, STFC ISIS Facil, Didcot OX11 0QX, Oxon, England. [Pickering, E. J.] Univ Manchester, Sch Mat, Oxford Rd, Manchester M13 9PL, Lancs, England. [Tucker, M. G.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN USA. RP Jones, NG (reprint author), Univ Cambridge, Dept Mat Sci & Met, 27 Charles Babbage Rd, Cambridge CB3 0FS, England. EM ngj22@cam.ac.uk OI Owen, Lewis/0000-0003-2311-3908; Pickering, Ed/0000-0002-7516-868X FU EPSRC/Rolls-Royce Strategic Partnership [EP/M005607/1, EP/H022309] FX The authors would like to thank K. Christofidou, K. Roberts and S. Rhodes for their assistance, the Science and Technology Facilities Council for providing access to the Polaris instrument at ISIS (RB1520332) and the EPSRC/Rolls-Royce Strategic Partnership for funding (EP/M005607/1 and EP/H022309). NR 35 TC 1 Z9 1 U1 42 U2 42 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6454 EI 1873-2453 J9 ACTA MATER JI Acta Mater. PD JAN 1 PY 2017 VL 122 BP 11 EP 18 DI 10.1016/j.actamat.2016.09.082 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EE4EY UT WOS:000389556300002 ER PT J AU Tourret, D Song, Y Clarke, AJ Karma, A AF Tourret, D. Song, Y. Clarke, A. J. Karma, A. TI Grain growth competition during thin-sample directional solidification of dendritic microstructures: A phase-field study SO ACTA MATERIALIA LA English DT Article DE Microstructure selection; Dendritic growth; Directional solidification; Phase-field method ID BINARY ALLOY; MODEL; ORIENTATION; NOISE; SIMULATIONS; SUPERALLOYS; SELECTION; PATTERNS AB We present the results of a comprehensive phase-field study of columnar grain growth competition in bi-crystalline samples in two dimensions (2D) and in three dimensions (3D) for small sample thicknesses allowing a single row of dendrites to form. We focus on the selection of grain boundary (GB) orientation during directional solidification in the steady-state dendritic regime, and study its dependence upon the orientation of two competing grains. In 2D, we map the entire orientation range for both grains, performing several simulations for each configuration to account for the stochasticity of GB orientation selection and to assess the average GB behavior. We find that GB orientation selection depends strongly on whether the primary dendrite growth directions have lateral components (i.e. components perpendicular to the axis of the temperature gradient) that point in the same or opposite directions in the two grains. We identify a range of grain orientations in which grain selection follows the classical description of Walton and Chalmers. We also identify conditions that favor unusual overgrowth of favorably-oriented dendrites at a converging GB. We propose a simple analytical description that reproduces the average GB orientation selection from 2D simulations within statistical fluctuations of a few degrees. In 3D, we find a similar GB orientation selection as in 2D when secondary branches grow in planes parallel and perpendicular to the sample walls. Remarkably, quasi-2D behavior is also observed even when those perpendicular sidebranching planes are rotated by a finite azimuthal angle about the primary dendrite growth axis as long as the absolute values of those azimuthal angles are equal in both grains. In contrast, when the absolute values of those azimuthal angles differ markedly, we find that unusual overgrowth events at a converging GB are promoted by a high azimuthal angle in the least-favorably-oriented grain. We also find that diverging GBs can be strongly affected by those azimuthal angles, while converging GBs exhibit a weak dependence on those angles. For diverging GBs, GB orientation is also strongly affected by the relative signs of the lateral components of the primary dendrite growth directions in both grains. Published by Elsevier Ltd on behalf of Acta Materialia Inc. C1 [Tourret, D.; Clarke, A. J.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. [Song, Y.; Karma, A.] Northeastern Univ, Dept Phys, Boston, MA 02115 USA. [Song, Y.; Karma, A.] Northeastern Univ, Ctr Interdisciplinary Res Complex Syst, Boston, MA 02115 USA. [Clarke, A. J.] Colorado Sch Mines, George S Ansell Dept Met Mat Engn, Golden, CO 80401 USA. RP Tourret, D (reprint author), Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. EM dtourret@lanl.gov RI Tourret, Damien/B-2854-2017 OI Tourret, Damien/0000-0003-4574-7004 FU U.S. Department of Energy through a Director's Postdoctoral Fellowship of the LANL/LDRD Program; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; NASA [NNX16AB54G] FX D.T. gratefully acknowledges the support of the U.S. Department of Energy through a Director's Postdoctoral Fellowship of the LANL/LDRD Program. Simulations in 2D were supported by an Early Career award from the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering (A.J.C). Simulations in 3D were supported by NASA grant NNX16AB54G (Y.S. and A.K.). NR 49 TC 3 Z9 3 U1 23 U2 23 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6454 EI 1873-2453 J9 ACTA MATER JI Acta Mater. PD JAN 1 PY 2017 VL 122 BP 220 EP 235 DI 10.1016/j.actamat.2016.09.055 PG 16 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EE4EY UT WOS:000389556300021 ER PT J AU Shi, Q Liu, WJ Qu, QT Gao, T Wang, Y Liu, G Battaglia, VS Zheng, HH AF Shi, Qiang Liu, Weijie Qu, Qunting Gao, Tian Wang, Yan Liu, Gao Battaglia, Vincent S. Zheng, Honghe TI Robust solid/electrolyte interphase on graphite anode to suppress lithium inventory loss in lithium-ion batteries SO CARBON LA English DT Article ID ATOMIC LAYER DEPOSITION; LI-ION; COATED GRAPHITE; RECHARGEABLE BATTERIES; CARBONATE ELECTROLYTE; CYCLING PERFORMANCE; NATURAL GRAPHITE; CAPACITY LOSS; HIGH-POWER; CELL AB Lithium inventory loss is the most important reason for capacity decay of commercial lithium ion batteries. To suppress lithium inventory loss and prolong the battery cycle-life, sodium maleate (SM) is coated onto the surface of graphite active materials and act as the starting material for in-situ growth of SEI film. Microscopic studies show that the SM salt is uniformly dispersed on the graphite particles. The SM coating favors the formation of robust solid electrolyte interphase (SEI) due to its abundant carboxyl group and improves the mechanical property due to the polymerization between the unsaturated bonds. With 3.0 wt% SM coating, the first columbic efficiency, cycling stability and rate capability of the graphite anode are simultaneously improved. Electrochemical impedance spectroscopy (EIS) studies and scanning electron microscope (SEM) observations show that continuous lithium deposit on the graphite surface arising from the SEI instability during long-term electrochemical cycles is effectively suppressed. Cycle-life of the full cell assembled with LiFePO4 cathode and 3.0 wt% SM coated graphite anode is thus significantly prolonged. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Shi, Qiang; Liu, Weijie; Qu, Qunting; Gao, Tian; Wang, Yan; Zheng, Honghe] Soochow Univ, Coll Phys Optoelect & Energy, Suzhou 215006, Jiangsu, Peoples R China. [Shi, Qiang; Liu, Weijie; Qu, Qunting; Gao, Tian; Wang, Yan; Zheng, Honghe] Soochow Univ, Collaborat Innovat Ctr Suzhou Nano Sci & Technol, Suzhou 215006, Jiangsu, Peoples R China. [Liu, Gao; Battaglia, Vincent S.] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Qu, QT; Zheng, HH (reprint author), Soochow Univ, Coll Phys Optoelect & Energy, Suzhou 215006, Jiangsu, Peoples R China.; Qu, QT; Zheng, HH (reprint author), Soochow Univ, Collaborat Innovat Ctr Suzhou Nano Sci & Technol, Suzhou 215006, Jiangsu, Peoples R China. EM qtqu@suda.edu.cn; hhzheng@suda.edu.cn FU 863 project, Department of Science and Technologies, China [2015AA034601]; National Natural Science Foundation of China (NSFC) [21473120, 51272168, 21403148] FX The authors are greatly indebted to the funding of 863 project, Department of Science and Technologies, China (Project No. 2015AA034601) and the funding of National Natural Science Foundation of China (NSFC, contract no. 21473120, 51272168 and 21403148). NR 38 TC 0 Z9 0 U1 50 U2 50 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0008-6223 EI 1873-3891 J9 CARBON JI Carbon PD JAN PY 2017 VL 111 BP 291 EP 298 DI 10.1016/j.carbon.2016.10.008 PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EE4EQ UT WOS:000389555500034 ER PT J AU Bahadur, J Contescu, CI Rai, DK Gallego, NC Melnichenko, YB AF Bahadur, J. Contescu, C. I. Rai, D. K. Gallego, N. C. Melnichenko, Y. B. TI Clustering of water molecules in ultramicroporous carbon: In-situ small-angle neutron scattering SO CARBON LA English DT Article ID ACTIVATED CARBON; VAPOR ADSORPTION; DISORDERED CARBONS; NANOPORES; MODEL; TEMPERATURE; ADSORBENTS; NANOSPACES; SIMULATION; AQUAPORIN AB The adsorption of water is central to most of the applications of microporous carbon as adsorbent material. We report early kinetics of water adsorption in ultramicroporous carbon using in-situ small-angle neutron scattering. It is observed that adsorption of water occurs via cluster formation. Interestingly, the cluster size remains constant throughout the adsorption process whereas the number density of clusters increases with time. The role of surface chemistry of microporous carbon on the early kinetics of adsorption process was also investigated. The present study provides direct experimental evidence for cluster assisted adsorption of water molecules in microporous carbon (Do-Do model). (C) 2016 Elsevier Ltd. All rights reserved. C1 [Bahadur, J.; Rai, D. K.; Melnichenko, Y. B.] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. [Contescu, C. I.; Gallego, N. C.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Contescu, C. I.] Bhabha Atom Res Ctr, Div Solid State Phys, Bombay 400085, Maharashtra, India. RP Bahadur, J (reprint author), Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA.; Contescu, CI (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.; Contescu, CI (reprint author), Bhabha Atom Res Ctr, Div Solid State Phys, Bombay 400085, Maharashtra, India. EM jbahadur@barc.gov.in; contescuci@ornl.gov RI Dickey, Mark/B-3794-2009; OI Dickey, Mark/0000-0002-9650-8049; Contescu, Cristian/0000-0002-7450-3722; Bahadur, Jitendra/0000-0002-2547-2907; Gallego, Nidia/0000-0002-8252-0194; Rai, Durgesh/0000-0001-7257-7210 FU Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC05-00OR22725]; ORNL Laboratory Directed Research and Development (LDRD) program; ORNL Postdoctoral Research Associates Program; Oak Ridge Institute for Science and Education; Materials Science and Engineering Division, Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC05-00OR22725]; Laboratory-Directed Research and Development Program of Oak Ridge National Laboratory FX The research at Oak Ridge National Laboratory's (ORNL) High Flux Isotope Reactor was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy under Contract DE-AC05-00OR22725 and by ORNL Laboratory Directed Research and Development (LDRD) program. This research was supported in part by the ORNL Postdoctoral Research Associates Program, administered jointly by the ORNL and the Oak Ridge Institute for Science and Education. CIC and NCG acknowledge support from the Materials Science and Engineering Division, Office of Basic Energy Sciences, U.S. Department of Energy under Contract DE-AC05-00OR22725. DKR acknowledges support by the Laboratory-Directed Research and Development Program of Oak Ridge National Laboratory. NR 49 TC 0 Z9 0 U1 10 U2 10 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0008-6223 EI 1873-3891 J9 CARBON JI Carbon PD JAN PY 2017 VL 111 BP 681 EP 688 DI 10.1016/j.carbon.2016.10.040 PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EE4EQ UT WOS:000389555500076 ER PT J AU Mamontov, E Yue, Y Bahadur, J Guo, J Contescu, CI Gallego, NC Melnichenko, YB AF Mamontov, E. Yue, Y. Bahadur, J. Guo, J. Contescu, C. I. Gallego, N. C. Melnichenko, Y. B. TI Hydration level dependence of the microscopic dynamics of water adsorbed in ultramicroporous carbon SO CARBON LA English DT Article ID ACTIVATED CARBONS; VAPOR ADSORPTION; NEUTRON-SCATTERING; POROUS CARBONS; WETTABILITY; NANOPORES; SORPTION AB Even when not functionalized intentionally, most carbon materials are not hydrophobic and readily adsorb water molecules from atmospheric water vapor. We have equilibrated an ultramicroporous carbon at several levels of relative humidity, thereby attaining various hydration levels. The water molecules were adsorbed on the pore walls (but did not fill completely the pore volume) and thus could be better described as hydration, or surface, rather than confined, water. We used quasielastic neutron scattering to perform a detailed investigation of the dependence of microscopic dynamics of these adsorbed water species on the hydration level and temperature. The behavior of hydration water in ultramicroporous carbon clearly demonstrates the same universal traits that characterize surface (hydration) water in other materials that are surface-hydrated. Thus, unless special treatment is intentionally applied to ultramicroporous carbon, the species filling its pores in various applications, ranging from hydrogen molecules to electrolytes, likely find themselves in contact with non-freezing water molecules characterized by rich microscopic dynamics. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Mamontov, E.] Oak Ridge Natl Lab, Neutron Sci Directorate, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Yue, Y.; Guo, J.; Contescu, C. I.; Gallego, N. C.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Bahadur, J.; Melnichenko, Y. B.] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. [Yue, Y.] Sul Ross State Univ, Dept Biol Geol & Phys Sci, Alpine, TX 79832 USA. [Bahadur, J.] Bhabha Atom Res Ctr, Div Solid State Phys, Bombay 400085, Maharashtra, India. [Guo, J.] Taiyuan Univ Technol, Minist Educ, Key Lab Interface Sci & Engn Adv Mat, Taiyuan 030024, Peoples R China. RP Mamontov, E (reprint author), Oak Ridge Natl Lab, Neutron Sci Directorate, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. EM mamontove@ornl.gov RI Mamontov, Eugene/Q-1003-2015; guo, junjie/I-3189-2012; OI Mamontov, Eugene/0000-0002-5684-2675; guo, junjie/0000-0002-3414-3734; Contescu, Cristian/0000-0002-7450-3722; Gallego, Nidia/0000-0002-8252-0194 FU Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; Materials Science and Engineering Division, Office of Basic Energy Sciences, U.S. Department of Energy; ORNL Postdoctoral Research Associates Program; Oak Ridge Institute for Science and Education; US Department of Energy (DOE) [DE-AC05- 00OR22725] FX The neutron scattering experiments on BASIS at Oak Ridge National Laboratory's Spallation Neutron Source (SNS) were supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. CIC and NCG acknowledge support from the Materials Science and Engineering Division, Office of Basic Energy Sciences, U.S. Department of Energy. YY, JG and JB acknowledge partial support from the ORNL Postdoctoral Research Associates Program, administered jointly by the ORNL and the Oak Ridge Institute for Science and Education. ORNL is managed by UT-Battelle, LLC, for the US Department of Energy (DOE) under contract no. DE-AC05- 00OR22725. NR 44 TC 0 Z9 0 U1 11 U2 11 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0008-6223 EI 1873-3891 J9 CARBON JI Carbon PD JAN PY 2017 VL 111 BP 705 EP 712 DI 10.1016/j.carbon.2016.10.052 PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EE4EQ UT WOS:000389555500078 ER PT J AU McNutt, NW Rios, O Maroulas, V Keffer, DJ AF McNutt, Nicholas W. Rios, Orlando Maroulas, Vasileios Keffer, David J. TI Interfacial Li-ion localization in hierarchical carbon anodes SO CARBON LA English DT Article ID REACTIVE FORCE-FIELD; MOLECULAR-DYNAMICS; LITHIUM INSERTION; COMPOSITE; BINDING; SYSTEMS AB An understanding of the nanoscale structure and energetics of carbon composites is critical for their applications in electric energy storage. Here, we study the properties of carbon anodes synthesized from low-cost renewable lignin biopolymers for use in energy storage applications such as Li-ion batteries. The anodes possess both nanoscale and mesoscale order, consisting of carbon nanocrystallites distributed within an amorphous carbon matrix. Molecular dynamics simulations of an experimentally validated model of the anode is used to elucidate the nature of Li-ion storage. We report the discovery of a novel mechanism of Li-ion storage, one in which Li+ is not intercalated between layers of carbon (as is the case in graphitic anodes), but rather is localized at the interface of crystalline carbon domains. In particular, the effects of Li-ion binding energy on the Li-Li, Li-H, and Li-C pair distribution functions are revealed, along with the effect on charge distribution. Lastly, the atomic environments surrounding the Li-ions are grouped on the basis of ion energy and then convolved into archetypal structural motifs that reveal deep insight into the geometry of ion localization in disordered systems. (C) 2016 Elsevier Ltd. All rights reserved. C1 [McNutt, Nicholas W.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [Rios, Orlando] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37830 USA. [Maroulas, Vasileios] Univ Tennessee, Dept Math, Knoxville, TN 37996 USA. [Keffer, David J.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. RP Keffer, DJ (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. EM dkeffer@utk.edu RI Rios, Orlando/E-6856-2017; OI Rios, Orlando/0000-0002-1814-7815; Keffer, David/0000-0002-6246-0286 FU Oak Ridge Associated Universities High Performance Computing Program; Sustainable Energy Education and Research Center of the University of Tennessee; National Science Foundation [DGE-0801470]; STAIR program at the University of Tennessee; NSF [OCI 07-11134.5]; Critical Materials Institute, an Energy Innovation Hub - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office [DE-AC05-00OR22725]; U.S. Department of Energy, Office of Basic Energy Sciences FX N.M. was supported by a grant from the Oak Ridge Associated Universities High Performance Computing Program, by a grant from the Sustainable Energy Education and Research Center of the University of Tennessee, by a grant from the National Science Foundation (DGE-0801470), and by the STAIR program at the University of Tennessee. This research project used resources of the National Institute for Computational Sciences (NICS) supported by NSF under agreement number: OCI 07-11134.5. This research was in part sponsored by the Critical Materials Institute, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office (DE-AC05-00OR22725). This research at Oak Ridge National Laboratory's Spallation Neutron Source was sponsored by the U.S. Department of Energy, Office of Basic Energy Sciences. NR 23 TC 1 Z9 1 U1 19 U2 19 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0008-6223 EI 1873-3891 J9 CARBON JI Carbon PD JAN PY 2017 VL 111 BP 828 EP 834 DI 10.1016/j.carbon.2016.10.061 PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EE4EQ UT WOS:000389555500092 ER PT J AU Asahina, D Aoyagi, K Kim, K Birkholzer, JT Bolander, JE AF Asahina, Daisuke Aoyagi, Kazuhei Kim, Kunhwi Birkholzer, Jens T. Bolander, John E. TI Elastically-homogeneous lattice models of damage in geomaterials SO COMPUTERS AND GEOTECHNICS LA English DT Article DE Discrete methods; 3D irregular lattice; Poisson effect; Horonobe URL; Brittle damage pattern ID PARTICLE MODEL; UNIAXIAL COMPRESSION; IRREGULAR LATTICES; RANDOM GEOMETRY; FRACTURE; ROCK; CONTINUA; STRENGTH AB This study involves the development of the auxiliary stress approach for producing elastically homogeneous lattice models of damage in geomaterials. The lattice models are based on random, three-dimensional assemblages of rigid-body-spring elements. Unlike conventional lattice or particle models, the elastic constants of a material (e.g., Young's modulus and Poisson's ratio) are represented properly in both global and local senses, without any need for calibration. The proposed approach is demonstrated and validated through analyses of homogeneous and heterogeneous systems under uni- and tri-axial loading conditions. Comparisons are made with analytical solutions and finite element results. Thereafter, the model is used to simulate a series of standard laboratory tests: (a) split cylinder tests, and (b) uniaxial compressive tests of sedimentary rocks at the Horonobe Underground Research Laboratory in Hokkaido, Japan. Model inputs are based on physical quantities measured in the experiments. The simulation results agree well with the experimental results in terms of pre-peak stress-strainf displacement responses, strength measurements, and failure patterns. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Asahina, Daisuke] Natl Inst Adv Ind Sci & Technol, Geol Survey Japan, Higashi 1-1-1,Cent 7, Tsukuba, Ibaraki 3058567, Japan. [Aoyagi, Kazuhei] Japan Atom Energy Agcy JAEA, Horonobe Underground Res Dept, Sector Decommissioning & Radioact Wastes Manageme, Sapporo, Hokkaido, Japan. [Kim, Kunhwi; Birkholzer, Jens T.] Lawrence Berkeley Natl Lab, Earth & Environm Sci Area, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Bolander, John E.] Univ Calif Davis, Dept Civil & Environm Engn, One Shields Ave, Davis, CA 95616 USA. RP Asahina, D (reprint author), Natl Inst Adv Ind Sci & Technol, Geol Survey Japan, Higashi 1-1-1,Cent 7, Tsukuba, Ibaraki 3058567, Japan. EM d-asahina@aist.go.jp RI Birkholzer, Jens/C-6783-2011 OI Birkholzer, Jens/0000-0002-7989-1912 NR 33 TC 1 Z9 1 U1 4 U2 4 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0266-352X EI 1873-7633 J9 COMPUT GEOTECH JI Comput. Geotech. PD JAN PY 2017 VL 81 BP 195 EP 206 DI 10.1016/j.compgeo.2016.08.015 PG 12 WC Computer Science, Interdisciplinary Applications; Engineering, Geological; Geosciences, Multidisciplinary SC Computer Science; Engineering; Geology GA ED9CA UT WOS:000389166600017 ER PT J AU Janka, O Zaikina, JV Bux, SK Tabatabaifar, H Yang, H Browning, ND Kauzlarich, SM AF Janka, Oliver Zaikina, Julia V. Bux, Sabah K. Tabatabaifar, Hosna Yang, Hao Browning, Nigel D. Kauzlarich, Susan M. TI Microstructure investigations of Yb- and Bi-doped Mg2Si prepared from metal hydrides for thermoelectric applications SO JOURNAL OF SOLID STATE CHEMISTRY LA English DT Article DE Magnesium silicide; Thermoelectric materials; Ytterbium; Bismuth ID SILICON; SEMICONDUCTORS; YTTERBIUM; SYSTEM; MGH2 AB Within the field of thermoelectric materials for energy conversion magnesium silicide, Mg2Si, is an outstanding candidate due to its low density, abundant constituents and low toxicity. However electronic and thermal tuning of the material is a required necessity to improve its Figure of Merit, zT. Doping of Yb via reactive YbH2 into the structure is performed with the goal of reducing the thermal conductivity. Hydrogen is released as a by-product at high temperatures allowing for facile incorporation of Yb into the structure. We report on the properties of Yb-and Bi-doped Mg2Si prepared with MgH2 and YbH2 with the focus on the synthetic conditions, and samples' microstructure, investigated by various electron microscopy techniques. Yb is found in the form of both Yb3Si5 inclusions and Yb dopant segregated at the grain boundary substituting for Mg. The addition of 1 at% Yb concentration reduced the thermal conductivity, providing a value of 30 mW/cm K at 800 K. In order to adjust carrier concentration, the sample is additionally doped with Bi. The impact of the microstructure on the transport properties of the obtained material is studied. Idealy, the reduction of the thermal conductivity is achieved by doping with Yb and the electronic transport is adjusted by doping with Bi. Large grain microstructure facilitates the electronic transport. However, the synthetic conditions that provide the optimized microstructure for electrical transport do not facilitate the additional Yb dopant incorporation. Therefore, the Yb and Bi containing sample with the optimized microstructure provides a zT=0.46 at 800 K. C1 [Janka, Oliver; Zaikina, Julia V.; Tabatabaifar, Hosna; Kauzlarich, Susan M.] Univ Calif Davis, Dept Chem, One Shields Ave, Davis, CA 95616 USA. [Bux, Sabah K.] CALTECH, Jet Prop Lab, Thermal Energy Convers Technol Grp, 4800 Oak Grove Dr, Pasadena, CA 91125 USA. [Yang, Hao; Browning, Nigel D.] Pacific Northwest Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA. [Janka, Oliver] Westfalische Wilhelms Univ, Inst Anorgan & Analyt Chem, Corrensstr 28-30, D-48161 Munster, Germany. RP Kauzlarich, SM (reprint author), Univ Calif Davis, Dept Chem, One Shields Ave, Davis, CA 95616 USA. FU NSF/DOE Partnership [CBET-1048799, DMR-1405973]; UC Davis; Department of Energy's Office of Biological and Environmental Research (DOE BER) located at PNNL; Battelle Memorial Institute for the DOE [DE-AC05-76RL01830]; NASA Science Missions Directorate's Radioisotope Power Systems Thermoelectric Technology Development Project FX We thank Greg Baxter for sample preparation for microprobe analysis and Nick Botto for the measurements. We gratefully acknowledge financial support from NSF/DOE Partnership CBET-1048799, DMR-1405973, and UC Davis.; A portion of this research is part of the Chemical Imaging Initiative conducted under the Laboratory Directed Research and Development (LDRD) Program at Pacific Northwest National Laboratory (PNNL) and was performed at the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research (DOE BER) located at PNNL, a multiprogram national laboratory operated by Battelle Memorial Institute for the DOE under Contract DE-AC05-76RL01830.; Part of this work was carried out at the Jet Propulsion Laboratory, California Institute of Technology, under a contract with the National Aeronautics and Space Administration. This work supported by the NASA Science Missions Directorate's Radioisotope Power Systems Thermoelectric Technology Development Project. NR 33 TC 0 Z9 0 U1 16 U2 16 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0022-4596 EI 1095-726X J9 J SOLID STATE CHEM JI J. Solid State Chem. PD JAN PY 2017 VL 245 BP 152 EP 159 DI 10.1016/j.jssc.2016.10.011 PG 8 WC Chemistry, Inorganic & Nuclear; Chemistry, Physical SC Chemistry GA EE4IU UT WOS:000389566300021 ER PT J AU Madeen, EP Lohr, CV You, H Siddens, LK Krueger, SK Dashwood, RH Gonzalez, FJ Baird, WM Ho, E Bramer, L Waters, KM Williams, DE AF Madeen, Erin P. Lohr, Christiane V. You, Hannah Siddens, Lisbeth K. Krueger, Sharon K. Dashwood, Roderick H. Gonzalez, Frank J. Baird, William M. Ho, Emily Bramer, Lisa Waters, Katrina M. Williams, David E. TI Dibenzo[def,p]chrysene transplacental carcinogenesis in wild-type, Cyp1b1 knockout, and CYP1B1 humanized mice SO MOLECULAR CARCINOGENESIS LA English DT Article DE PAH carcinogenesis; transplacental cancer; cytochrome P450 1B1; CYP1B1 humanized mice ID POLYCYCLIC AROMATIC-HYDROCARBONS; CYTOCHROME P4501B1; AH RECEPTOR; MOUSE CYP1B1; DNA-ADDUCTS; CANCER; EXPRESSION; GENE; EXPOSURE; TISSUE AB The cytochrome P450 (CYP) 1 family is active toward numerous environmental pollutants, including polycyclic aromatic hydrocarbons (PAHs). Utilizing a mouse model, null for Cyp1b1 and expressing human CYP1B1, we tested the hypothesis that hCYP1B1 is important for dibenzo[def,p]chrysene (DBC) transplacental carcinogenesis. Wild-type mCyp1b1, transgenic hCYP1B1 (mCyp1b1 null background), and mCyp1b1 null mice were assessed. Each litter had an equal number of siblings with Ahr(b-1/d) and Ahr(d/d) alleles. Pregnant mice were dosed (gavage) on gestation day 17 with 6.5 or 12mg/kg of DBC or corn oil. At 10 months of age, mortality, general health, lymphoid disease and lung tumor incidence, and multiplicity were assessed. hCYP1B1 genotype did not impact lung tumor multiplicity, but tended to enhance incidence compared to Cyp1b1 wild-type mice (P=0.07). As with Cyp1b1 in wild-type mice, constitutive hCYP1B1 protein is non-detectable in liver but was induced with 2,3,7,8-tetrachlorodibenzo-p-dioxin. Wild-type mice were 59% more likely to succumb to T-cell Acute Lymphoblastic Leukemia (T-ALL). Unlike an earlier examination of the Ahr genotype in this model (Yu et al., Cancer Res, 2006;66:755-762), but in agreement with a more recent study (Shorey et al., Toxicol Appl Pharmacol, 2013;270:60-69), this genotype was not associated with lung tumor incidence, multiplicity, or mortality. Sex was not significant with respect to lung tumor incidence or mortality but males exhibited significantly greater multiplicity. Lung tumor incidence was greater in mCyp1b1 nulls compared to wild-type mice. To our knowledge, this is the first application of a humanized mouse model in transplacental carcinogenesis. (c) 2016 Wiley Periodicals, Inc. C1 [Madeen, Erin P.; Siddens, Lisbeth K.; Baird, William M.; Williams, David E.] Oregon State Univ, Dept Mol & Environm Toxicol, Corvallis, OR 97331 USA. [Madeen, Erin P.; Lohr, Christiane V.; You, Hannah; Siddens, Lisbeth K.; Krueger, Sharon K.; Ho, Emily; Williams, David E.] Oregon State Univ, Canc Prevent & Intervent Program, Linus Pauling Inst, Corvallis, OR 97331 USA. [Madeen, Erin P.; Lohr, Christiane V.; Krueger, Sharon K.; Baird, William M.; Bramer, Lisa; Waters, Katrina M.; Williams, David E.] Oregon State Univ, Superfund Res Program, Corvallis, OR 97331 USA. [Lohr, Christiane V.] Oregon State Univ, Coll Vet Med, Corvallis, OR 97331 USA. [Dashwood, Roderick H.] Univ Texas MD Anderson Canc Ctr, Ctr Epigenet & Dis Prevent, Houston, TX 77030 USA. [Gonzalez, Frank J.] NCI, Ctr Canc Res, Bethesda, MD 20892 USA. [Ho, Emily] Oregon State Univ, Dept Nutr & Exercise Sci, Corvallis, OR 97331 USA. [Bramer, Lisa; Waters, Katrina M.] Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA USA. RP Williams, DE (reprint author), Oregon State Univ, Dept Mol & Environm Toxicol, Corvallis, OR 97331 USA. EM david.williams@oregonstate.edu FU PHS NIH [P01CA90890, P42ES016465, T32ES07060]; Pacific Northwest National Laboratory [DE-AC05-76RLO1830] FX The authors would like to thank the following individuals for their contributions. Jamie Pennington assisted with handling and dosing of mice while Dr. Nancy Kerkvliet (Oregon State University) provided expertise and TCDD used for dosing. Tissue collection and preparation assistance was provided by David Sampson, Jessica Phillips, Dr. Tod Harper, and Melissa McDougal. The hCYP1B1 antibody was provided by Dr. Craig Marcus and the mCyp1a1 protein control was provided by Edward O'Donnell (both, Oregon State University). Funding was provided by PHS NIH grants P01CA90890, P42ES016465 and T32ES07060 (EPM). Pacific Northwest National Laboratory is a multi-program national laboratory operated by Battelle Memorial Institute for the DOE under contract number DE-AC05-76RLO1830. NR 54 TC 0 Z9 0 U1 5 U2 5 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0899-1987 EI 1098-2744 J9 MOL CARCINOGEN JI Mol. Carcinog. PD JAN PY 2017 VL 56 IS 1 BP 163 EP 171 DI 10.1002/mc.22480 PG 9 WC Biochemistry & Molecular Biology; Oncology SC Biochemistry & Molecular Biology; Oncology GA EE9EZ UT WOS:000389930000012 PM 26990437 ER PT J AU Toutounchian, JJ Pagadala, J Miller, DD Baudry, J Park, F Chaum, E Yates, CR AF Toutounchian, Jordan J. Pagadala, Jayaprakash Miller, Duane D. Baudry, Jerome Park, Frank Chaum, Edward Yates, Charles R. TI Novel Small Molecule JP-153 Targets the Src-FAK-Paxillin Signaling Complex to Inhibit VEGF-Induced Retinal Angiogenesis SO MOLECULAR PHARMACOLOGY LA English DT Article ID ENDOTHELIAL-GROWTH-FACTOR; FOCAL ADHESION KINASE; OXYGEN-INDUCED RETINOPATHY; TUMOR ANGIOGENESIS; TYROSINE PHOSPHORYLATION; RADIATION RETINOPATHY; MACULAR DEGENERATION; VISUAL FUNCTION; CELL-ADHESION; LD MOTIFS AB Targeting vascular endothelial growth factor (VEGF) is a common treatment strategy for neovascular eye disease, a major cause of vision loss in diabetic retinopathy and age-related macular degeneration. However, the decline in clinical efficacy over time in many patients suggests that monotherapy of anti-VEGF protein therapeutics may benefit from adjunctive treatments. Our previous work has shown that through decreased activation of the cytoskeletal protein paxillin, growth factor-induced ischemic retinopathy in the murine oxygen-induced retinopathy model could be inhibited. In this study, we demonstrated that VEGFdependent activation of the Src/FAK/paxillin signalsome is required for human retinal endothelial cell migration and proliferation. Specifically, the disruption of focal adhesion kinase (FAK) and paxillin interactions using the small molecule JP-153 inhibited Src-dependent phosphorylation of paxillin (Y118) and downstream activation of Akt (S473), resulting in reduced migration and proliferation of retinal endothelial cells stimulated with VEGF. However, this effect did not prevent the initial activation of either Src or FAK. Furthermore, topical application of a JP-153-loaded microemulsion affected the hallmark features of pathologic retinal angiogenesis, reducing neovascular tuft formation and increased avascular area, in a dose-dependent manner. In conclusion, our results suggest that using small molecules to modulate the focal adhesion protein paxillin is an effective strategy for treating pathologic retinal neovascularization. To our knowledge, this is the first paradigm validating modulation of paxillin to inhibit angiogenesis. As such, we have identified and developed a novel class of small molecules aimed at targeting focal adhesion protein interactions that are essential for pathologic neovascularization in the eye. C1 [Toutounchian, Jordan J.; Pagadala, Jayaprakash; Miller, Duane D.; Park, Frank; Yates, Charles R.] Univ Tennessee, Ctr Hlth Sci, Dept Pharmaceut Sci, Memphis, TN 38163 USA. [Chaum, Edward; Yates, Charles R.] Univ Tennessee, Dept Ophthalmol, Memphis, TN 38163 USA. [Baudry, Jerome] Univ Tennessee, Dept Biochem & Cellular & Mol Biol, Knoxville, TN 37996 USA. [Baudry, Jerome] Oak Ridge Natl Lab, UT ORNL Ctr Mol Biophys, Oak Ridge, TN USA. RP Yates, CR (reprint author), Univ Tennessee, Dept Pharmaceut Sci, 881 Madison Ave,Pharm Bldg Room 446, Memphis, TN 38163 USA. EM cyates4@uthsc.edu FU University of Tennessee College of Pharmacy; University of Tennessee Research Foundation FX The authors thank Drs. Bilal Aleiwi and Shivaputra Patil for help with the synthetic chemistry of JP-153 and the University of Tennessee College of Pharmacy and the University of Tennessee Research Foundation for financial support. NR 64 TC 0 Z9 0 U1 3 U2 3 PU AMER SOC PHARMACOLOGY EXPERIMENTAL THERAPEUTICS PI BETHESDA PA 9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3995 USA SN 0026-895X EI 1521-0111 J9 MOL PHARMACOL JI Mol. Pharmacol. PD JAN 1 PY 2017 VL 91 IS 1 BP 1 EP 13 DI 10.1124/mol.116.105031 PG 13 WC Pharmacology & Pharmacy SC Pharmacology & Pharmacy GA EE4WZ UT WOS:000389607600001 PM 27913654 ER PT J AU Rogers, A Medlyn, BE Dukes, JS Bonan, G von Caemmerer, S Dietze, MC Kattge, J Leakey, ADB Mercado, LM Niinemets, U Prentice, IC Serbin, SP Sitch, S Way, DA Zaehle, S AF Rogers, Alistair Medlyn, Belinda E. Dukes, Jeffrey S. Bonan, Gordon von Caemmerer, Susanne Dietze, Michael C. Kattge, Jens Leakey, Andrew D. B. Mercado, Lina M. Niinemets, Ulo Prentice, I. Colin Serbin, Shawn P. Sitch, Stephen Way, Danielle A. Zaehle, Sonke TI A roadmap for improving the representation of photosynthesis in Earth system models SO NEW PHYTOLOGIST LA English DT Editorial Material DE carbon dioxide CO2; light; soil water content; stomatal conductance; temperature; terrestrial biosphere models; vapor pressure deficit (VPD) ID PLANT FUNCTIONAL TYPES; AIR CO2 ENRICHMENT; ENVIRONMENT SIMULATOR JULES; MESOPHYLL DIFFUSION CONDUCTANCE; DAILY CANOPY PHOTOSYNTHESIS; ATMOSPHERIC CARBON-DIOXIDE; BIOCHEMICALLY BASED MODEL; GLOBAL VEGETATION MODELS; WATER-USE EFFICIENCY; SCOTS PINE FOREST AB Accurate representation of photosynthesis in terrestrial biosphere models (TBMs) is essential for robust projections of global change. However, current representations vary markedly between TBMs, contributing uncertainty to projections of global carbon fluxes. Here we compared the representation of photosynthesis in seven TBMs by examining leaf and canopy level responses of photosynthetic CO2 assimilation (A) to key environmental variables: light, temperature, CO2 concentration, vapor pressure deficit and soil water content. We identified research areas where limited process knowledge prevents inclusion of physiological phenomena in current TBMs and research areas where data are urgently needed for model parameterization or evaluation. We provide a roadmap for new science needed to improve the representation of photosynthesis in the next generation of terrestrial biosphere and Earth system models. C1 [Rogers, Alistair; Serbin, Shawn P.] Brookhaven Natl Lab, Environm & Climate Sci Dept, Upton, NY 11973 USA. [Medlyn, Belinda E.] Univ Western Sydney, Hawkesbury Inst Environm, Locked Bag 1797, Penrith, NSW 2751, Australia. [Dukes, Jeffrey S.] Purdue Univ, Dept Forestry & Nat Resources, W Lafayette, IN 47907 USA. [Dukes, Jeffrey S.] Purdue Univ, Dept Biol Sci, W Lafayette, IN 47907 USA. [Bonan, Gordon] Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA. [von Caemmerer, Susanne] Australian Natl Univ, Res Sch Biol, Coll Med Biol & Environm, Linnaeus Bldg,Bldg 134,Linnaeus Way, Canberra, ACT 0200, Australia. [Dietze, Michael C.] Boston Univ, Dept Earth & Environm, Boston, MA 02215 USA. [Kattge, Jens] Max Planck Inst Biogeochem, D-07701 Jena, Germany. [Kattge, Jens] German Ctr Integrat Biodivers Res iDiv, Deutsch Pl 5e, D-04103 Leipzig, Germany. [Leakey, Andrew D. B.] Univ Illinois, Dept Plant Biol, Urbana, IL 61801 USA. [Leakey, Andrew D. B.] Univ Illinois, Inst Genom Biol, Urbana, IL 61801 USA. [Mercado, Lina M.; Sitch, Stephen] Univ Exeter, Coll Life & Environm Sci, Dept Geog, Exeter EX4 4SB, Devon, England. [Mercado, Lina M.] Ctr Ecol & Hydrol, Wallingford OX10 8BB, Oxon, England. [Niinemets, Ulo] Estonian Univ Life Sci, Dept Plant Physiol, Kreutzwaldi 1, EE-51014 Tartu, Estonia. [Prentice, I. Colin] Imperial Coll London, AXA Chair Biosphere & Climate Impacts Grand Chall, Silwood Pk Campus,Buckhurst Rd, Ascot SL5 7PY, Berks, England. [Prentice, I. Colin] Imperial Coll London, Grantham Inst Climate Change, Dept Life Sci, Silwood Pk Campus,Buckhurst Rd, Ascot SL5 7PY, Berks, England. [Prentice, I. Colin] Macquarie Univ, Dept Biol Sci, N Ryde, NSW 2109, Australia. [Prentice, I. Colin] Northwest Agr & Forestry Univ, State Key Lab Soil Eros & Dryland Farming Loess P, Coll Forestry, Yangling 712100, Peoples R China. [Way, Danielle A.] Univ Western Ontario, Dept Biol, London, ON N6A 5B7, Canada. [Way, Danielle A.] Duke Univ, Nicholas Sch Environm, Durham, NC 27708 USA. [Zaehle, Sonke] Max Planck Inst Biogeochem, Biogeochem Integrat Dept, Hans Knoll Str 10, D-07745 Jena, Germany. RP Rogers, A (reprint author), Brookhaven Natl Lab, Environm & Climate Sci Dept, Upton, NY 11973 USA. EM arogers@bnl.gov RI Serbin, Shawn/B-6392-2009; Rogers, Alistair/E-1177-2011; Zaehle, Sonke/C-9528-2017 OI Serbin, Shawn/0000-0003-4136-8971; Rogers, Alistair/0000-0001-9262-7430; Zaehle, Sonke/0000-0001-5602-7956 NR 200 TC 0 Z9 0 U1 28 U2 28 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0028-646X EI 1469-8137 J9 NEW PHYTOL JI New Phytol. PD JAN PY 2017 VL 213 IS 1 BP 22 EP 42 PG 21 WC Plant Sciences SC Plant Sciences GA ED9IY UT WOS:000389184600006 PM 27891647 ER PT J AU Grabowski, PP Evans, J Daum, C Deshpande, S Barry, KW Kennedy, M Ramstein, G Kaeppler, SM Buell, CR Jiang, YW Casler, MD AF Grabowski, Paul P. Evans, Joseph Daum, Chris Deshpande, Shweta Barry, Kerrie W. Kennedy, Megan Ramstein, Guillaume Kaeppler, Shawn M. Buell, C. Robin Jiang, Yiwei Casler, Michael D. TI Genome-wide associations with flowering time in switchgrass using exome-capture sequencing data SO NEW PHYTOLOGIST LA English DT Article DE bioenergy; exome-capture; flowering time; genome-wide association studies (GWAS); Panicum virgatum (switchgrass) ID QUANTITATIVE TRAIT LOCUS; PANICUM VIRGATUM; DIVERGENT SELECTION; BIOMASS PRODUCTION; CIRCADIAN CLOCK; HEADING DATE; MAIZE; PHOTOPERIOD; ADAPTATION; ARABIDOPSIS AB Flowering time is a major determinant of biomass yield in switchgrass (Panicum virgatum), a perennial bioenergy crop, because later flowering allows for an extended period of vegetative growth and increased biomass production. A better understanding of the genetic regulation of flowering time in switchgrass will aid the development of switchgrass varieties with increased biomass yields, particularly at northern latitudes, where late-flowering but southern- adapted varieties have high winter mortality. We use genotypes derived from recently published exome-capture sequencing, which mitigates challenges related to the large, highly repetitive and polyploid switchgrass genome, to perform genome-wide association studies (GWAS) using flowering time data from a switchgrass association panel in an effort to characterize the genetic architecture and genes underlying flowering time regulation in switchgrass. We identify associations with flowering time at multiple loci, including in a homolog of FLOWERING LOCUS T and in a locus containing TIMELESS, a homolog of a key circadian regulator in animals. Our results suggest that flowering time variation in switchgrass is due to variation at many positions across the genome. The relationship of flowering time and geographic origin indicates likely roles for genes in the photoperiod and autonomous pathways in generating switchgrass flowering time variation. C1 [Grabowski, Paul P.; Casler, Michael D.] ARS, US Dairy Forage Res Ctr, USDA, 1925 Linden Dr W, Madison, WI 53706 USA. [Evans, Joseph] DuPont Pioneer, Johnston, IA 50131 USA. [Evans, Joseph; Buell, C. Robin] Michigan State Univ, Dept Plant Biol, E Lansing, MI 48824 USA. [Evans, Joseph; Buell, C. Robin] Michigan State Univ, DOE Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA. [Daum, Chris; Deshpande, Shweta; Barry, Kerrie W.; Kennedy, Megan] DOE Joint Genome Inst, Walnut Creek, CA 94598 USA. [Ramstein, Guillaume; Kaeppler, Shawn M.] Univ Wisconsin, Dept Agron, 1575 Linden Dr, Madison, WI 53706 USA. [Kaeppler, Shawn M.] Univ Wisconsin Madison, DOE Great Lakes Bioenergy Res Ctr, 1552 Univ Ave, Madison, WI 53726 USA. [Jiang, Yiwei] Purdue Univ, Dept Agron, 915 West State St, W Lafayette, IN 47907 USA. RP Grabowski, PP (reprint author), ARS, US Dairy Forage Res Ctr, USDA, 1925 Linden Dr W, Madison, WI 53706 USA. EM grabowsp@gmail.com OI Grabowski, Paul/0000-0002-4372-0847 FU US Department of Energy (DOE) Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494]; US DOE [DE-SC0010631, DE-SC0008180]; Office of Science of the US DOE [DE-AC02-05CH11231] FX This research was supported by the US Department of Energy (DOE) Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494) and the US DOE, grant nos. DE-SC0010631 and DE-SC0008180. We thank the US DOE Joint Genome Institute for pre-publication access to the v.1.1 Panicum virgatum genome. The work conducted by the US DOE Joint Genome Institute was supported by the Office of Science of the US DOE under contract no. DE-AC02-05CH11231. [Correction added after online publication 22 July 2016: grant information for the DOE BER Office of Science was updated.] NR 70 TC 0 Z9 0 U1 24 U2 24 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0028-646X EI 1469-8137 J9 NEW PHYTOL JI New Phytol. PD JAN PY 2017 VL 213 IS 1 BP 154 EP 169 DI 10.1111/nph.14101 PG 16 WC Plant Sciences SC Plant Sciences GA ED9IY UT WOS:000389184600018 PM 27443672 ER PT J AU Fochi, V Chitarra, W Kohler, A Voyron, S Singan, VR Lindquist, EA Barry, KW Girlanda, M Grigoriev, IV Martin, F Balestrini, R Perotto, S AF Fochi, Valeria Chitarra, Walter Kohler, Annegret Voyron, Samuele Singan, Vasanth R. Lindquist, Erika A. Barry, Kerrie W. Girlanda, Mariangela Grigoriev, Igor V. Martin, Francis Balestrini, Raffaella Perotto, Silvia TI Fungal and plant gene expression in the Tulasnella calospora-Serapias vomeracea symbiosis provides clues about nitrogen pathways in orchid mycorrhizas SO NEW PHYTOLOGIST LA English DT Article DE ammonium transporters; gene expression; nitrogen (N); orchid mycorrhiza; Serapias; transcriptomics; Tulasnella ID AFFINITY AMMONIUM TRANSPORTER; AMINO-ACID TRANSPORTER; HEBELOMA-CYLINDROSPORUM; GLOMUS-INTRARADICES; EXTRARADICAL MYCELIUM; GOODYERA-REPENS; SACCHAROMYCES-CEREVISIAE; ARBUSCULAR MYCORRHIZA; NITRATE TRANSPORTER; PAXILLUS-INVOLUTUS AB Orchids are highly dependent on their mycorrhizal fungal partners for nutrient supply, especially during early developmental stages. In addition to organic carbon, nitrogen (N) is probably a major nutrient transferred to the plant because orchid tissues are highly N-enriched. We know almost nothing about the N form preferentially transferred to the plant or about the key molecular determinants required for N uptake and transfer. We identified, in the genome of the orchid mycorrhizal fungus Tulasnella calospora, two functional ammonium transporters and several amino acid transporters but found no evidence of a nitrate assimilation system, in agreement with the N preference of the free-living mycelium grown on different N sources. Differential expression in symbiosis of a repertoire of fungal and plant genes involved in the transport and metabolism of N compounds suggested that organic N may be the main form transferred to the orchid host and that ammonium is taken up by the intracellular fungus from the apoplatic symbiotic interface. This is the first study addressing the genetic determinants of N uptake and transport in orchid mycorrhizas, and provides a model for nutrient exchanges at the symbiotic interface, which may guide future experiments. C1 [Fochi, Valeria; Voyron, Samuele; Girlanda, Mariangela; Perotto, Silvia] Univ Turin, Dept Life Sci & Syst Biol, I-10125 Turin, Italy. [Fochi, Valeria; Chitarra, Walter; Girlanda, Mariangela; Balestrini, Raffaella; Perotto, Silvia] Inst Sustainable Plant Protect IPSP CNR, I-10125 Turin, Italy. [Kohler, Annegret; Martin, Francis] INRA Nancy, Lab Excellence ARBRE, F-54280 Champenoux, France. [Kohler, Annegret; Martin, Francis] Lorraine Univ, Unite Mixte Rech 1136, F-54280 Champenoux, France. [Singan, Vasanth R.; Lindquist, Erika A.; Barry, Kerrie W.; Grigoriev, Igor V.] US DOE, Joint Genome Inst, Walnut Creek, CA 94598 USA. RP Perotto, S (reprint author), Univ Turin, Dept Life Sci & Syst Biol, I-10125 Turin, Italy.; Balestrini, R; Perotto, S (reprint author), Inst Sustainable Plant Protect IPSP CNR, I-10125 Turin, Italy. EM raffaella.balestrini@ipsp.cnr.it; silvia.perotto@unito.it OI CHITARRA, WALTER/0000-0002-5382-3794 FU MIUR; University of Turin; 'Compagnia di San Paolo' (Torino, Italy); US Department of Energy (DOE) Joint Genome Institute [DE AC02 05CH11231, 978]; Laboratory of Excellence Advanced Research on the Biology of Tree and Forest Ecosystems (ARBRE) [ANR 11 LABX 0002 01]; US DOE through the Oak Ridge National Laboratory Scientific Focus Area for Genomics Foundational Sciences (Plant Microbe Interfaces Project) FX We thank Nuria Ferrol (CSIC) for kindly providing the S. cerevisiae isolates for functional complementation, Enrico Ercole, Stefania Daghino, Antonella Faccio and Alessandro Lopa for technical help and Roland Marmeisse for critical reading of the manuscript. We also thank the anonymous reviewers for their valuable comments. V.F. was supported by a PhD fellowship from MIUR. The research was partly supported by local funding from the University of Turin (2014-2015) and was performed in the frame of the IPSP research line 'Biodiversita in sistemi agrari e forestali: basi genetiche, epigenetiche e molecolari' (AG.AP04.025). The LMD system up-grade was possible thanks to the financial support of the 'Compagnia di San Paolo' (Torino, Italy). RNA sequencing has been carried out at the US Department of Energy (DOE) Joint Genome Institute (contract no. DE AC02 05CH11231) within the framework of the Community Sequencing Project #978 'The Mycorrhizal Genomics Initiative: Exploring the Symbiotic Transcriptomes' (to F.M.). Research in the laboratory of F.M. is funded by the Laboratory of Excellence Advanced Research on the Biology of Tree and Forest Ecosystems (ARBRE; grant ANR 11 LABX 0002 01) and the US DOE through the Oak Ridge National Laboratory Scientific Focus Area for Genomics Foundational Sciences (Plant Microbe Interfaces Project). [Correction added after online publication 11 November 2016: in the preceding text additional acknowledgements have been inserted.] NR 84 TC 0 Z9 0 U1 25 U2 25 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0028-646X EI 1469-8137 J9 NEW PHYTOL JI New Phytol. PD JAN PY 2017 VL 213 IS 1 BP 365 EP 379 DI 10.1111/nph.14279 PG 15 WC Plant Sciences SC Plant Sciences GA ED9IY UT WOS:000389184600034 PM 27859287 ER PT J AU Hellfeld, D Bernstein, A Dazeley, S Marianno, C AF Hellfeld, D. Bernstein, A. Dazeley, S. Marianno, C. TI Reconstructing the direction of reactor antineutrinos via electron scattering in Gd-doped water Cherenkov detectors SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Reactor antineutrinos; Water Cherenkov detector; Electron scattering; Directionality AB The potential of elastic antineutrino-electron scattering in a Gd-doped water Cherenkov detector to determine the direction of a nuclear reactor antineutrino flux was investigated using the recently proposed WATCHMAN antineutrino experiment as a baseline model. The expected scattering rate was determined assuming a 13-km standoff from a 3.758-GWt light water nuclear reactor and the detector response was modeled using a Geant4-based simulation package. Background was estimated via independent simulations and by scaling published measurements from similar detectors. Background contributions were estimated for solar neutrinos, misidentified reactor-based inverse beta decay interactions, cosmogenic radionuclides, water-borne radon, and gamma rays from the photomultiplier tubes (PMTs), detector walls, and surrounding rock. We show that with the use of low background PMTs and sufficient fiducialization, water-borne radon and cosmogenic radionuclides pose the largest threats to sensitivity. Directional sensitivity was then analyzed as a function of radon contamination, detector depth, and detector size. The results provide a list of experimental conditions that, if satisfied in practice, would enable antineutrino directional reconstruction at 3 sigma significance in large Gd-doped water Cherenkov detectors with greater than 10-km standoff from a nuclear reactor. C1 [Hellfeld, D.] Univ Calif Berkeley, Dept Nucl Engn, Berkeley, CA 94720 USA. [Bernstein, A.; Dazeley, S.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Marianno, C.] Texas A&M Univ, Dept Nucl Engn, College Stn, TX 77843 USA. RP Hellfeld, D (reprint author), Univ Calif Berkeley, Dept Nucl Engn, Berkeley, CA 94720 USA. EM dhellfeld@berkeley.edu; dazeley2@llnl.gov FU U.S. Department of Energy National Nuclear Security Administration through the Nuclear Science and Security Consortium [DE-NA0000979]; Lawrence Livermore National Laboratory [DE-AC52-07NA27344, 15-ERD-021, LLNL-JRNL-679610] FX The authors would like to thank Marc Bergevin of Lawrence Livermore National Laboratory for his help with the development and usage of RMSim for the purposes of this work and Michael Smy of the University of California, Irvine for his assistance with BONSAI. This work was supported by the U.S. Department of Energy National Nuclear Security Administration (Award no. DE-NA0000979) through the Nuclear Science and Security Consortium, and Lawrence Livermore National Laboratory [Contract no. DE-AC52-07NA27344, LDRD tracking number 15-ERD-021, release number LLNL-JRNL-679610]. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. NR 27 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD JAN 1 PY 2017 VL 841 BP 130 EP 138 DI 10.1016/j.nima.2016.10.027 PG 9 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EE2DQ UT WOS:000389394300018 ER PT J AU Mesick, KE Coupland, DDS Stonehill, LC AF Mesick, K. E. Coupland, D. D. S. Stonehill, L. C. TI Pulse-shape discrimination and energy quenching of alpha particles in Cs2LiLaBr6:Ce3+ SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Elpasolite; Scintillators; Pulse shape discrimination; Alpha background; Actinium contamination; Alpha quenching ID SCINTILLATION DETECTORS; CHARGED-PARTICLES; CRYSTALS; IONS AB Cs2LiLaBr6:Ce3+(CLLB) is an elpasolite scintillator that offers excellent linearity and gamma-ray energy resolution and sensitivity to thermal neutrons with the ability to perform pulse-shape discrimination (PSD) to distinguish gammas and neutrons. Our investigation of CLLB has indicated the presence of intrinsic radioactive alpha background that we have determined to be from actinium contamination of the lanthanum component. We measured the pulse shapes for gamma, thermal neutron, and alpha events and determined that PSD can be performed to separate the alpha background with a moderate figure of merit of 0.98. We also measured the electron-equivalent-energy of the alpha particles in CLLB and simulated the intrinsic alpha background from (227)AC to determine the quenching factor of the alphas. A linear quenching relationship L-a = E-a x q + L-0 was found at alpha particle energies above 5 MeV, with a quenching factor q = 0.71 MeVee/MeV and an offset L-0 = -1.19 MeVee. C1 [Mesick, K. E.; Coupland, D. D. S.; Stonehill, L. C.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Mesick, KE (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM kmesick@lanl.gov FU Los Alamos National Laboratory Nuclear Nonproliferation and Security Program Office FX These measurements were supported by the Los Alamos National Laboratory Nuclear Nonproliferation and Security Program Office. NR 22 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD JAN 1 PY 2017 VL 841 BP 139 EP 143 DI 10.1016/j.nima.2016.10.033 PG 5 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EE2DQ UT WOS:000389394300019 ER PT J AU Simos, N Fernandes, S Mittig, W Pellemoine, F Avilov, M Kostin, M Mausner, L Ronningen, R Schein, M Bollen, G AF Simos, Nikolaos Fernandes, S. Mittig, Wolfgang Pellemoine, Frederique Avilov, M. Kostin, M. Mausner, L. Ronningen, R. Schein, M. Bollen, G. TI Performance degradation of ferrofluidic feedthroughs in a mixed irradiation field SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article DE Neutron irradiation; De-magnetization; Radiation damage; Ferrofluidic feedthrough; Performance; Static torque; Rotational torque; Leak rate ID BEHAVIOR; TARGET AB Ferrofluidic feedthrough (FF) rotary seals containing either NdFeB or SmCo-type permanent magnets have been considered for use in the target and beam dump systems of the Facility for Rare Isotope Beams (FRIB). To evaluate their performance under irradiation three FF seals were irradiated in a mixed field consisting of fast neutrons, protons and gamma-rays to an average absorbed dose of 0.2, 2.0, and 20.0 MGy at the Brookhaven Linac Isotope Producer facility (BLIP). The radiation types and energy profiles mimic those expected at the FRIB facility. Degradation of the operational performance of these devices due to irradiation is expected to be the result of the de-magnetization of the permanent magnets contained within the seal and the changes in the ferrofluid properties. Post-irradiation performance was evaluated by determining the ferrofluidic seal vacuum tightness and torque under static and dynamic conditions. The study revealed that the ferrofluidic feedthrough seal irradiated to a dose of 0.2 MGy maintained its vacuum tightness under both static and rotational condition while the one irradiated to a dose of 2.0 MGy exhibited signs of ferrofluid damage but no overall performance loss. At 20 MGy dose the effects of irradiation on the ferrofluid properties (viscosity and particle agglomeration) were shown to be severe. Furthermore, limited de-magnetization of the annular shaped Nd2Fe14B and Sm2Co17 magnets located within the irradiated FFs was observed for doses of 0.2 MGy and 20 MGy respectively. C1 [Simos, Nikolaos; Mausner, L.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Fernandes, S.; Mittig, Wolfgang; Pellemoine, Frederique; Avilov, M.; Kostin, M.; Ronningen, R.; Schein, M.; Bollen, G.] Michigan State Univ, FRIB, E Lansing, MI 48824 USA. [Mittig, Wolfgang] Michigan State Univ, NSCL, 640 South Shaw Lane, E Lansing, MI 48824 USA. RP Simos, N (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM simos@bnl.gov FU U.S. Department of Energy Office of Science [DE-SC0000661]; State of Michigan; Michigan State University FX This material is based upon work supported by U.S. Department of Energy Office of Science under Cooperative Agreement DE-SC0000661, the State of Michigan and Michigan State University. NR 27 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD JAN 1 PY 2017 VL 841 BP 144 EP 155 DI 10.1016/j.nima.2016.10.007 PG 12 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA EE2DQ UT WOS:000389394300020 ER PT J AU Smolyakov, AI Chapurin, O Frias, W Koshkarov, O Romadanov, I Tang, T Umansky, M Raitses, Y Kaganovich, ID Lakhin, VP AF Smolyakov, A. I. Chapurin, O. Frias, W. Koshkarov, O. Romadanov, I. Tang, T. Umansky, M. Raitses, Y. Kaganovich, I. D. Lakhin, V. P. TI Fluid theory and simulations of instabilities, turbulent transport and coherent structures in partially-magnetized plasmas of E x B discharges SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE E x B discharges; instabilties; turbulence; anomalous transport; Hall thrusters electric propulsion; magnetrons ID HYBRID-DRIFT INSTABILITY; SIMON-HOH INSTABILITY; BEAM-CYCLOTRON INSTABILITY; LOW-FREQUENCY OSCILLATIONS; SHEARED ELECTRIC-FIELD; HALL THRUSTERS; DRIVEN; WAVES; EQUATIONS AB Partially-magnetized plasmas with magnetized electrons and non-magnetized ions are common in Hall thrusters for electric propulsion and magnetron material processing devices. These plasmas are usually in strongly non-equilibrium state due to presence of crossed electric and magnetic fields, inhomogeneities of plasma density, temperature, magnetic field and beams of accelerated ions. Free energy from these sources make such plasmas prone to various instabilities resulting in turbulence, anomalous transport, and appearance of coherent structures as found in experiments. This paper provides an overview of instabilities that exist in such plasmas. A nonlinear fluid model has been developed for description of the Simon-Hoh, lower-hybrid and ion-sound instabilities. The model also incorporates electron gyroviscosity describing the effects of finite electron temperature. The nonlinear fluid model has been implemented in the BOUT++ framework. The results of nonlinear simulations are presented demonstrating turbulence, anomalous current and tendency toward the formation of coherent structures. C1 [Smolyakov, A. I.; Chapurin, O.; Frias, W.; Koshkarov, O.; Romadanov, I.] Univ Saskatchewan, Dept Phys & Engn Phys, 116 Sci Pl, Saskatoon, SK S7N 5E2, Canada. [Umansky, M.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Raitses, Y.; Kaganovich, I. D.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Smolyakov, A. I.; Lakhin, V. P.] NRC Kurchatov Inst, 1 Kurchatov Sqr, Moscow 123182, Russia. RP Smolyakov, AI (reprint author), Univ Saskatchewan, Dept Phys & Engn Phys, 116 Sci Pl, Saskatoon, SK S7N 5E2, Canada.; Smolyakov, AI (reprint author), NRC Kurchatov Inst, 1 Kurchatov Sqr, Moscow 123182, Russia. EM andrei.smolyakov@usask.ca FU NSERC Canada; US Air Force Office of Scientific Research [FA9550-15-1-0226]; Russian Foundation for Basic Research [16-02-00640] FX This work is supported in part by NSERC Canada, US Air Force Office of Scientific Research FA9550-15-1-0226 and Russian Foundation for Basic Research (Grant No. 16-02-00640). The authors acknowledge useful discussions with I Khalzov, V I IIgisonis, E Sorokina, and M Cappelli. NR 95 TC 0 Z9 0 U1 16 U2 16 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD JAN PY 2017 VL 59 IS 1 AR 014041 DI 10.1088/0741-3335/59/1/014041 PG 13 WC Physics, Fluids & Plasmas SC Physics GA EF3QG UT WOS:000390238700001 ER PT J AU Joseph, C Mibus, J Trepte, P Muller, C Brendler, V Park, DM Jiao, YQ Kersting, AB Zavarin, M AF Joseph, Claudia Mibus, Jens Trepte, Paul Muller, Christa Brendler, Vinzenz Park, Dan M. Jiao, Yongqin Kersting, Annie B. Zavarin, Mavrik TI Long-term diffusion of U(VI) in bentonite: Dependence on density SO SCIENCE OF THE TOTAL ENVIRONMENT LA English DT Article DE Nuclear waste repository; MX-80; Clay; Uranium; Speciation; Extended Archie's law ID OPALINUS CLAY; HUMIC-ACID; TRACER DIFFUSION; COMPACTED BENTONITES; ARGILLACEOUS ROCKS; DRY DENSITY; SORPTION; COEFFICIENTS; URANIUM; MONTMORILLONITE AB As a contribution to the safety assessment of nuclear waste repositories, U(VI) diffusion through the potential buffer material MX-80 bentonite was investigated at three clay dry densities over six years. Synthetic MX-80 model pore water was used as background electrolyte. Speciation calculations showed that Ca2UO2(CO3)(3)(aq) was the main U(VI) species. The in-and out-diffusion of U(VI) was investigated separately. U(VI) diffused about 3 mm, 1.5 mm, and 1 mm into the clay plug at rho = 1.3, 1.6, and 1.9 g/cm(3), respectively. No through-diffusion of the U(VI) tracer was observed. However, leaching of natural uranium contained in the clay occurred and uranium was detected in all receiving reservoirs. As expected, the effective and apparent diffusion coefficients, De and D-a, decreased with increasing dry density. The D-a values for the out-diffusion of natural U(VI) were in good agreement with previously determined values. Surprisingly, D-a values for the in-diffusion of U(VI) were about two orders of magnitude lower than values obtained in short-term in-diffusion experiments reported in the literature. Some potential reasons for this behavior that were evaluated are changes of the U(VI) speciation within the clay (precipitation, reduction) or changes of the clay porosity and pore connectivity with time. By applying Archie's law and the extended Archie's law, it was estimated that a significantly smaller effective porosity must be present for the long-term in-diffusion of U(VI). The results suggest that long-term studies of key transport phenomena may reveal additional processes that can directly impact long-term repository safety assessments. (C) 2016 Elsevier B.V. All rights reserved. C1 [Joseph, Claudia; Kersting, Annie B.; Zavarin, Mavrik] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Glenn T Seaborg Inst, L-231,POB 808, Livermore, CA 94550 USA. [Mibus, Jens; Trepte, Paul; Muller, Christa; Brendler, Vinzenz] Helmholtz Zentrum Dresden Rossendorf eV, Inst Resource Ecol, POB 510119, D-01314 Dresden, Germany. [Park, Dan M.; Jiao, Yongqin] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Biosci & Biotechnol Div, L-231,POB 808, Livermore, CA 94550 USA. [Mibus, Jens] Nagra, Hardstr 73, CH-5430 Wettingen, Switzerland. [Trepte, Paul] LSI Sachsen GmbH & Co KG, BioInnovat Zentrum Dresden, Tatzberg 47, D-01307 Dresden, Germany. RP Joseph, C (reprint author), Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Glenn T Seaborg Inst, L-231,POB 808, Livermore, CA 94550 USA. EM joseph20@llnl.gov FU Used Fuel Disposition Campaign of the Department of Energy's Nuclear Energy Program [AF5865010]; U.S. Department of Energy's Office of Biological AMP; Environmental Research, Subsurface Biogeochemistry Research Program [SCW1053]; European Commission [C2-ST-C-01]; [DE-AC52-07NA27344] FX The manuscript was prepared by LLNL under Contract DE-AC52-07NA27344. This work was supported by the Used Fuel Disposition Campaign of the Department of Energy's Nuclear Energy Program (AF5865010) and the U.S. Department of Energy's Office of Biological & Environmental Research, Subsurface Biogeochemistry Research Program (SCW1053).r The Helmholtz-Zentrum Dresden-Rossendorf thanks the European Commission (Project NF-PRO under contract C2-ST-C-01) for funding the experiment. NR 67 TC 0 Z9 0 U1 17 U2 17 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0048-9697 EI 1879-1026 J9 SCI TOTAL ENVIRON JI Sci. Total Environ. PD JAN 1 PY 2017 VL 575 BP 207 EP 218 DI 10.1016/j.scitotenv.2016.10.005 PG 12 WC Environmental Sciences SC Environmental Sciences & Ecology GA EF5MD UT WOS:000390373400023 PM 27741456 ER PT J AU Vulava, VM Vaughn, DS Mckay, LD Driese, SG Cooper, LW Menn, FM Levine, NS Sayler, GS AF Vulava, Vijay M. Vaughn, D. Syreeta Mckay, Larry D. Driese, Steven G. Cooper, Lee W. Menn, Fu-Min Levine, Norman S. Sayler, Gary S. TI Flood-induced transport of PAHs from streambed coal tar deposits SO SCIENCE OF THE TOTAL ENVIRONMENT LA English DT Article DE Coal tar; Polycyclic aromatic hydrocarbons (PAHs); Streambed sediment; Floodplain sediment; Contaminant transport ID POLYCYCLIC AROMATIC-HYDROCARBONS; SEDIMENT DEPOSITION; HARBOR SEDIMENTS; BLACK CARBON; RIVER; CONTAMINANTS; WATER; SOILS; GEOCHEMISTRY; PATTERNS AB We assessed whether coal tar present in contaminated streambed sediments can be mobilized by flood events and be re-deposited in an adjacent floodplain. The study was conducted within a contaminated urban stream where coal tar wastes were released into a 4-km reach from a coke plant in Chattanooga, Tennessee, USA. Sediments containing visible amounts of coal tar were dredged from the streambed in 1997-98 and 2007 as part of a cleanup effort. However, post-dredging sampling indicated that very high concentrations of polycyclic aromatic hydrocarbons (PAHs) remained in streambed sediments. Sampling of sediments in the floodplain at two sites downstream of the coke plant indicated that high concentrations of PAHs were also present in the floodplain, even though no coal tar was observed in the samples. Age-dating of the floodplain sediments using Cs-137 indicated that peak PAH concentrations were contemporary with coke plant operations. While there was little or any direct contamination of the floodplain sediments by coal tar, sediment contamination was likely a result of deposition of suspended streambed sediments containing sorbed PAHs. A flood model developed to delineate the extent of flooding in various flood recurrence scenarios confirmed the potential for contaminated streambed sediments to be transported into the adjacent floodplain. It was hypothesized that coal tar, which was visibly "sticky" during dredging-based stream cleanup, may act as a binding agent for streambed sediments, decreasing mobility and transport in the stream. Therefore, coal tar is likely to remain a persistent contaminant source for downstream reaches of the stream and the adjacent floodplain during flood events. This study also showed that even after excavation of tar-rich streambed sediments, PAH contaminated non-tarry sediments may be a source of flood-related contamination in the adjacent flood plain. A conceptual framework was developed to delineate specific mechanisms that can mobilize contamination from stream sources. (C) 2016 Elsevier B.V. All rights reserved. C1 [Vulava, Vijay M.; Levine, Norman S.] Coll Charleston, Dept Geol & Environm Geosci, 66 George St, Charleston, SC 29424 USA. [Vaughn, D. Syreeta] US DOE, Y-12 Natl Secur Complex, Oak Ridge, TN 37831 USA. [Mckay, Larry D.] Univ Tennessee, Dept Earth & Planetary Sci, Knoxville, TN 37996 USA. [Mckay, Larry D.; Menn, Fu-Min; Sayler, Gary S.] Univ Tennessee, Ctr Environm Biotechnol, Knoxville, TN 37996 USA. [Driese, Steven G.] Baylor Univ, Dept Geosci, One Bear Pl 97354, Waco, TX 76798 USA. [Cooper, Lee W.] Univ Maryland, Chesapeake Biol Lab, Ctr Environm Sci, Solomons, MD 20688 USA. RP Vulava, VM (reprint author), Coll Charleston, Dept Geol & Environm Geosci, 66 George St, Charleston, SC 29424 USA. EM VulavaV@cofc.edu RI Cooper, Lee/E-5251-2012 OI Cooper, Lee/0000-0001-7734-8388 FU University of Tennessee Center for Environmental Biotechnology; University of Tennessee Institute for a Secure and Sustainable Environment FX We thank the Chattanooga Creek community including Alton Parrk/Piney Woods residents and Crabtree Farms of Chattanooga for graciously facilitating access to the study sites. Funding for this study was provided by the University of Tennessee Center for Environmental Biotechnology and the University of Tennessee Institute for a Secure and Sustainable Environment. We thank James Easter of the University of Tennessee and the Tennessee Department of Environment and Conservation for their technical support during this study. The authors also wish to thank the anonymous reviewers for their thoughtful comments. NR 71 TC 0 Z9 0 U1 13 U2 13 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0048-9697 EI 1879-1026 J9 SCI TOTAL ENVIRON JI Sci. Total Environ. PD JAN 1 PY 2017 VL 575 BP 247 EP 257 DI 10.1016/j.scitotenv.2016.09.222 PG 11 WC Environmental Sciences SC Environmental Sciences & Ecology GA EF5MD UT WOS:000390373400026 PM 27744153 ER PT J AU Koralegedara, NH Al-Abed, SR Rodrigo, SK Karna, RR Scheckel, KG Dionysiou, DD AF Koralegedara, Nadeesha H. Al-Abed, Souhail R. Rodrigo, Sanjeewa K. Karna, Ranju R. Scheckel, Kirk G. Dionysiou, Dionysios D. TI Alterations of lead speciation by sulfate from addition of flue gas desulfurization gypsum (FGDG) in two contaminated soils SO SCIENCE OF THE TOTAL ENVIRONMENT LA English DT Article DE Flue gas desulfurization gypsum; Leaching test; Ferrihydrite bound Pb; Humic acid bound Pb leadhillite; Anglesite ID HUMIC SUBSTANCES; FLY-ASH; AQUEOUS-SOLUTIONS; METAL-IONS; PB; AVAILABILITY; FERRIHYDRITE; PHOSPHATE; IMMOBILIZATION; COPPER(II) AB This is the first study to evaluate the potential application of FGDG as an in situ Pb stabilizer in contaminated soils with two different compositions and to explain the underlying mechanisms. A smelter Pb contaminated soil (SM-soil), rich in ferrihydrite bound Pb (FH-Pb), cerussite and litharge with a total Pb content of 65,123 mg/kg and an organic matter rich orchard soil (BO-soil), rich in FH-Pb and humic acid bound Pb with a total Pb content of 1532 mg/kg were amended with 5% FGDG (w/w). We subjected the two soils to three leaching tests; toxicity characteristic leaching protocol (TCLP), synthetic precipitation leaching protocol (SPLP), kinetic batch leaching test (KBLT) and in-vitro bioaccessibility assay (IVBA) in order to evaluate the FGDG amendment on Pb stabilization. Solid residues of original and FGDG amended soil were analyzed using X-ray absorption spectroscopy (XAS) to identify changes in Pb speciation after each leaching test. The leachate Pb concentrations of FGDG amended soil were lower compared to those of in non-amended soil. The linear combination fitting analysis of XAS confirmed the formation of anglesite and leadhillite in FGDG amended soil. FGDG reduced the Pb desorption from ferrihydrite (FH), by forming FH-Pb-SO4 ternary complexes. FGDG decreased the Pb adsorption onto humic acid (HA) possibly due to the release of divalent cations such as Ca and Mg, which can compete with Pb to get adsorbed onto HA. The FGDG can successfully be used to remediate Pb contaminated soil. The efficiency of the treatment highly depends on the soil composition. Published by Elsevier B.V. C1 [Koralegedara, Nadeesha H.; Rodrigo, Sanjeewa K.] Pegasus Tech Serv Inc, 46 E Hollister St, Cincinnati, OH 45219 USA. [Al-Abed, Souhail R.; Scheckel, Kirk G.] US EPA, Natl Risk Management Res Lab, 26 W Martin Luther King Dr, Cincinnati, OH 45268 USA. [Karna, Ranju R.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Koralegedara, Nadeesha H.; Dionysiou, Dionysios D.] Univ Cincinnati, Engn Res Ctr 705, Dept Biomed Chem & Environm Engn, Environm Engn & Sci Program, Cincinnati, OH 45221 USA. RP Al-Abed, SR (reprint author), US EPA, Natl Risk Management Res Lab, 26 W Martin Luther King Dr, Cincinnati, OH 45268 USA. EM al-abed.souhail@epa.gov FU U.S. EPA National Risk Management Research Laboratory, Cincinnati, Ohio; DOE Office of Science [DE-AC02-06CH11357] FX This research was performed and funded by the U.S. EPA National Risk Management Research Laboratory, Cincinnati, Ohio. This paper has been subjected to the Agency's internal review and quality assurance approval. The views and conclusions presented herein do not reflect the views of the Agency or its policy. This research used resources of the Advanced Photon Source, a U.S. Department of Energy ( DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. The authors thank Dr. Raghuraman Venkatapathy for the valuable comments on the manuscript. NR 49 TC 0 Z9 0 U1 17 U2 17 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0048-9697 EI 1879-1026 J9 SCI TOTAL ENVIRON JI Sci. Total Environ. PD JAN 1 PY 2017 VL 575 BP 1522 EP 1529 DI 10.1016/j.scitotenv.2016.10.027 PG 8 WC Environmental Sciences SC Environmental Sciences & Ecology GA EF5MD UT WOS:000390373400153 PM 27743653 ER PT J AU Li, H Yang, S Xu, ZW Yan, QY Li, XB van Nostrand, JD He, ZL Yao, F Han, XG Zhou, JZ Deng, Y Jiang, Y AF Li, Hui Yang, Shan Xu, Zhuwen Yan, Qingyun Li, Xiaobin van Nostrand, Joy D. He, Zhili Yao, Fei Han, Xingguo Zhou, Jizhong Deng, Ye Jiang, Yong TI Responses of soil microbial functional genes to global changes are indirectly influenced by aboveground plant biomass variation SO SOIL BIOLOGY & BIOCHEMISTRY LA English DT Article DE Soil microbial functional genes; Precipitation change; N deposition; Temperate steppe; Biogeochemical cycling; Functional gene array ID INNER-MONGOLIA GRASSLANDS; BACTERIAL COMMUNITIES; NITROGEN DEPOSITION; AMMONIA VOLATILIZATION; INCREASED PRECIPITATION; CARBON SEQUESTRATION; SEMIARID GRASSLAND; WATER AVAILABILITY; ENZYME-ACTIVITIES; TEMPERATE STEPPE AB Global nitrogen (N) deposition and precipitation change are two important factors influencing the diversity and function of terrestrial ecosystems. While considerable efforts have been devoted to investigate the responses of aboveground plant communities to altered precipitation regimes and N enrichment, the variations of belowground soil microbial communities are not well understood, particularly at the functional gene structure level. Based on a 9-year field experiment established in a typical steppe in Inner Mongolia, China, we examined the impacts of projected N deposition and precipitation increment on soil microbial functional gene composition, and assessed the soil/plant factors associated with the observed impacts. The overall functional gene composition significantly shifted in response to precipitation increment, N deposition and their combinations (all ADONIS P < 0.05), and such changes were primarily correlated with soil pH, microbial biomass, and microbial respiration. Water supply increased the abundances of both carbon (C) and N cycling genes, suggesting that the projected precipitation increment could accelerate nutrient cycling in this semi-arid region. N effects were mainly observed on the genes involved in vanillin/lignin degradations, implying that the recalcitrant C would not accumulate in soil under future scenarios of higher N deposition. Structural equation modeling (SEM) analysis revealed that soil dissolved organic carbon (DOC) was a key factor directly determining the abundance of C degradation and N cycling genes, and aboveground plant biomass indirectly influenced gene abundance through enhancing DOC. The present work provides important insights on the microbial functional feedbacks to projected global change in this semi-arid grassland ecosystem, and the mechanisms governing C and N cycles at the regional scale. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Li, Hui; Yang, Shan; Xu, Zhuwen; Li, Xiaobin; Yao, Fei; Han, Xingguo; Jiang, Yong] Chinese Acad Sci, Inst Appl Ecol, CAS Key Lab Forest Ecol & Management, Shenyang 110016, Peoples R China. [Li, Hui; Yan, Qingyun; van Nostrand, Joy D.; He, Zhili; Zhou, Jizhong] Univ Oklahoma, Inst Environm Genom, Norman, OK 73019 USA. [Li, Hui; Yan, Qingyun; van Nostrand, Joy D.; He, Zhili; Zhou, Jizhong] Univ Oklahoma, Dept Microbiol & Plant Biol, Norman, OK 73019 USA. [Yan, Qingyun] Chinese Acad Sci, Inst Hydrobiol, State Key Lab Freshwater Ecol & Biotechnol, Wuhan 430072, Peoples R China. [Zhou, Jizhong] Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Zhou, Jizhong] Tsinghua Univ, Sch Environm, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100084, Peoples R China. [Deng, Ye] Chinese Acad Sci, Res Ctr Ecoenvironm Sci, CAS Key Lab Environm Biotechnol, 18 Shuangqing Rd, Beijing 100085, Peoples R China. RP Deng, Y (reprint author), Chinese Acad Sci, Res Ctr Ecoenvironm Sci, CAS Key Lab Environm Biotechnol, 18 Shuangqing Rd, Beijing 100085, Peoples R China.; Jiang, Y (reprint author), Chinese Acad Sci, Inst Appl Ecol, 72 Wenhua Rd, Shenyang 110016, Peoples R China. EM yedeng@rcees.ac.cn; jiangyong@iae.ac.cn RI Jiang, Yong/A-2263-2012 OI Jiang, Yong/0000-0001-7518-5810 FU Major State Research Development Program of China [2016YFC0500601, 2016YFC0500707]; Program of the National Science Foundation of China [41371251, 31370009] FX This work was financially supported by the Major State Research Development Program of China (2016YFC0500601 and 2016YFC0500707), and Program of the National Science Foundation of China (41371251 and 31370009). We thank the Duolun Restoration Ecology Research Station, Inner Mongolia, for providing the experimental sites. NR 74 TC 0 Z9 0 U1 87 U2 87 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0038-0717 J9 SOIL BIOL BIOCHEM JI Soil Biol. Biochem. PD JAN PY 2017 VL 104 BP 18 EP 29 DI 10.1016/j.soilbio.2016.10.009 PG 12 WC Soil Science SC Agriculture GA EE4EU UT WOS:000389555900003 ER PT J AU Hu, ZH Xu, CG McDowell, NG Johnson, DJ Wang, MH Luo, YQ Zhou, XH Huang, ZQ AF Hu, Zhenhong Xu, Chonggang McDowell, Nathan G. Johnson, Daniel J. Wang, Minhuang Luo, Yiqi Zhou, Xuhui Huang, Zhiqun TI Linking microbial community composition to C loss rates during wood decomposition SO SOIL BIOLOGY & BIOCHEMISTRY LA English DT Article DE Wood decomposition; Carbon molecular structure; Microbial community; PLFA; Wood moisture; Decay rate; Cunninghamia lanceolata ID EXTRACELLULAR ENZYME-ACTIVITY; LITTER DECOMPOSITION; NITROGEN TRANSFER; ORGANIC-MATTER; BOREAL FORESTS; LEAF-LITTER; DEAD WOOD; CARBON; SOIL; DYNAMICS AB Although decaying wood plays an important role in global carbon (C) cycling, how changes in microbial community are related to wood C quality and then affect wood organic C loss during wood decomposition remains unclear. In this study, a chronosequence method was used to examine the relationships between wood C loss rates and microbial community compositions during Chinese fir (Cunninghamia lanceolata) stump decomposition. Our results showed that microbial community shifted from fungi dominated at early stages (0-15 years) to relatively more bacteria-dominated at later stages (15-35 years) of wood decomposition. Fungal phospholipid fatty acid (PLFA) content primarily explained wood C loss rates at early stages of wood decomposition. Fungal biomass was positively correlated with proportions of relatively high-quality C (e.g., O-alkyl C), but bacterial biomass was positively correlated with low-quality C. In addition, fungi appeared to be the dominated community under low wood moisture (<20%) at early stages, but fungal biomass tended to decrease and bacterial biomass increased with increasing wood moisture at later stages. Our findings suggest that the fungal community is the dominant decomposer of wood at early stages and may be positively influenced by relatively high quality wood C and low wood moisture. Bacterial community may benefited from low-quality wood C and high wood moisture at later stages. Enhanced understanding of microbial responses to wood quality and environment is important to improve predictions in wood decomposition models. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Hu, Zhenhong] Fudan Univ, Key Lab Biodivers Sci & Ecol Engn, Minist Educ, Shanghai 200438, Peoples R China. [Xu, Chonggang; McDowell, Nathan G.; Johnson, Daniel J.] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM 87544 USA. [Wang, Minhuang; Huang, Zhiqun] Fujian Normal Univ, Coll Geog Sci, 8 Shangshan Rd, Fuzhou 350007, Fujian, Peoples R China. [Luo, Yiqi] Univ Oklahoma, Dept Microbiol & Plant Biol, Norman, OK 73019 USA. [Zhou, Xuhui] East China Normal Univ, Sch Ecol & Environm Sci, Tiantong Natl Field Observat Stn Forest Ecosyst, Shanghai 200062, Peoples R China. [Zhou, Xuhui] East China Normal Univ, Ctr Global Change & Ecol Forecasting, Shanghai 200062, Peoples R China. RP Huang, ZQ (reprint author), Fujian Normal Univ, Coll Geog Sci, 8 Shangshan Rd, Fuzhou 350007, Fujian, Peoples R China.; Zhou, XH (reprint author), East China Normal Univ, Sch Ecol & Environm Sci, Shanghai 200062, Peoples R China. EM xhzhou@des.ecnu.edu.cn; zhiqunhuang@hotmail.com RI Zhou, Xuhui/H-4332-2011; OI Zhou, Xuhui/0000-0002-2038-9901 FU National Natural Science Foundation of China [41371269, 31625007, 31570604]; National "973" Program of China [2014CB954002]; China Scholarship Council [201506100166]; US Department of Energy's Next Generation Ecosystem Experiment-Tropics FX We thank a lot two anonymous reviewers for providing constructive comments that improved the paper. We thank Mr. Zaipeng Yu and Ruiqiang Liu at Fujian Normal University, China for field and laboratory assistance, and Sean T. Michaletz and Jianyang Xia for comments that improved this work. We would like to thank Shenglei Fu for permission to analyze the microbial community composition in South China Botanical Garden, Chinese Academy of Sciences. This study was funded by the National Natural Science Foundation of China (41371269, 31625007 and 31570604), the National "973" Program of China (2014CB954002), the China Scholarship Council (201506100166) and the US Department of Energy's Next Generation Ecosystem Experiment-Tropics. NR 51 TC 0 Z9 0 U1 59 U2 59 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0038-0717 J9 SOIL BIOL BIOCHEM JI Soil Biol. Biochem. PD JAN PY 2017 VL 104 BP 108 EP 116 DI 10.1016/j.soilbio.2016.10.017 PG 9 WC Soil Science SC Agriculture GA EE4EU UT WOS:000389555900011 ER PT J AU Nagarajaiah, S Yang, YC AF Nagarajaiah, Satish Yang, Yongchao TI Modeling and harnessing sparse and low-rank data structure: a new paradigm for structural dynamics, identification, damage detection, and health monitoring SO STRUCTURAL CONTROL & HEALTH MONITORING LA English DT Article DE structural dynamics; system identification; structural health monitoring; sparse representation; low-rank representation; compressed sensing; machine learning; blind source separation ID BLIND SOURCE SEPARATION; ONLY MODAL IDENTIFICATION; INDEPENDENT COMPONENT ANALYSIS; BEE COLONY ALGORITHM; SYSTEM-IDENTIFICATION; TIME-FREQUENCY; PHYSICAL INTERPRETATION; SENSOR VALIDATION; DAMPED STRUCTURES; LIMITED SENSORS AB This paper presents a new paradigm of explicitly modeling and harnessing the data structure to address the inverse problems in structural dynamics, identification, and data-driven health monitoring. In particular, it is shown that the structural dynamic features and damage information, intrinsic within the structural vibration response measurement data, possesses sparse and low-rank structure, which can be effectively modeled and processed by emerging mathematical tools such as sparse representation and compressed sensing, low-rank matrix decomposition and completion, as well as the unsupervised multivariate blind source separation. It is also discussed that explicitly modeling and harnessing the sparse and low-rank data structure could benefit future work in developing data-driven approaches toward rapid, unsupervised, and effective system identification, damage detection, as well as massive SHM data sensing and management. Copyright (C) 2016 John Wiley & Sons, Ltd. C1 [Nagarajaiah, Satish] Rice Univ, Dept Civil & Environm Engn, Houston, TX 77005 USA. [Nagarajaiah, Satish] Rice Univ, Dept Mech Engn, Houston, TX 77005 USA. [Yang, Yongchao] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Yang, Yongchao] Rice Univ, Dept Civil & Environm Engn, Houston, TX 77005 USA. RP Nagarajaiah, S (reprint author), Rice Univ, Dept Mech Engn, Houston, TX 77005 USA.; Nagarajaiah, S (reprint author), Rice Univ, Dept Civil & Environm Engn, Houston, TX 77005 USA. EM Satish.Nagarajaiah@rice.edu RI Nagarajaiah, Satish/E-6291-2012; OI Nagarajaiah, Satish/0000-0003-0088-1656; Yang, Yongchao/0000-0003-1776-3306 NR 69 TC 2 Z9 2 U1 16 U2 16 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1545-2255 EI 1545-2263 J9 STRUCT CONTROL HLTH JI Struct. Control. Health Monit. PD JAN PY 2017 VL 24 IS 1 AR UNSP e1851 DI 10.1002/stc.1851 PG 22 WC Construction & Building Technology; Engineering, Civil; Instruments & Instrumentation SC Construction & Building Technology; Engineering; Instruments & Instrumentation GA EE7YC UT WOS:000389840300001 ER PT J AU Yang, YC Nagarajaiah, S AF Yang, Yongchao Nagarajaiah, Satish TI Robust data transmission and recovery of images by compressed sensing for structural health diagnosis SO STRUCTURAL CONTROL & HEALTH MONITORING LA English DT Article DE structural health monitoring; image processing; data transmission; compressed sensing; sparse representation; transform coding ID MOBILE ROBOT; VISION; RECONSTRUCTION; RECOGNITION; VEHICLE; SYSTEM AB Digital cameras are cost-effective vision sensors and able to directly provide two-dimensional information of structural condition in monitoring and assessment applications. For example, digital cameras are essential components of unmanned aerial vehicles (UAVs) and robotic agents for mobile sensing and inspection of pipelines, buildings, transportation infrastructure, etc, especially in post-natural disaster and man-made extreme events assessment. Additionally, while surveillance cameras have been widely used for transportation systems (e.g.,traffic monitoring), if appropriately mounted on the large-scale structures such as the bridges, they can continuously monitor the structural condition under operational loads and hazards, complementing the regular visual inspection and assessment conducted by experts. In these or other applications, efficiently and reliably transferring the structural images or videos, which are as such large-scale, are important and challenging, especially in wireless platform that is either required (e.g., UAVs and robotic agents) or more suitable (e.g., camera monitoring networks) with only limited power and communication resources. This paper studies the computational algorithms for efficient and reliable transmission of the structural monitoring images; in particular, the compressed sensing (CS) technique is explored for robust data transmission and recovery. The sparse representation or data structure of the structural images is exploited, leading to the CS based central strategy: on some sparse domain, randomly encode large-scale image data into few relevant coefficients, which are then transferred (robust to random data loss) and recovered (in base station) for subsequent structural health diagnosis. Image data of bench scale pipe structure, concrete structure and full scale stay cable are employed for validation of the CS based method. Its performance is also compared with traditional transform coding and low-dimensional encoding (sampling), and their advantages and drawbacks are discussed. Copyright (C) 2016 John Wiley & Sons, Ltd. C1 [Yang, Yongchao; Nagarajaiah, Satish] Rice Univ, Dept Civil & Environm Engn, Houston, TX 77005 USA. [Yang, Yongchao] Los Alamos Natl Lab, Engn Inst, Los Alamos, NM 87545 USA. [Nagarajaiah, Satish] Rice Univ, Dept Mech Engn, Houston, TX 77005 USA. RP Yang, YC (reprint author), Rice Univ, Dept Civil & Environm Engn, Houston, TX 77005 USA.; Yang, YC (reprint author), Los Alamos Natl Lab, Engn Inst, Los Alamos, NM 87545 USA. EM yangyongchaohit@gmail.com RI Nagarajaiah, Satish/E-6291-2012; OI Nagarajaiah, Satish/0000-0003-0088-1656; Yang, Yongchao/0000-0003-1776-3306 NR 46 TC 1 Z9 1 U1 13 U2 13 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1545-2255 EI 1545-2263 J9 STRUCT CONTROL HLTH JI Struct. Control. Health Monit. PD JAN PY 2017 VL 24 IS 1 AR UNSP e1856 DI 10.1002/stc.1856 PG 15 WC Construction & Building Technology; Engineering, Civil; Instruments & Instrumentation SC Construction & Building Technology; Engineering; Instruments & Instrumentation GA EE7YC UT WOS:000389840300006 ER PT J AU Skoog, SA Lu, QJ Malinauskas, RA Sumant, AV Zheng, JW Goering, PL Narayan, RJ Casey, BJ AF Skoog, Shelby A. Lu, Qijin Malinauskas, Richard A. Sumant, Anirudha V. Zheng, Jiwen Goering, Peter L. Narayan, Roger J. Casey, Brendan J. TI Effects of nanotopography on the in vitro hemocompatibility of nanocrystalline diamond coatings SO JOURNAL OF BIOMEDICAL MATERIALS RESEARCH PART A LA English DT Article DE nanocrystalline diamond; hemocompatibility; cardiovascular devices; nanostructured topography; blood ID PLATELET-ADHESION; RAMAN-SPECTROSCOPY; HUMAN BLOOD; BIOMEDICAL APPLICATIONS; MEDICAL APPLICATIONS; SURFACE-TOPOGRAPHY; TITANIUM-OXIDE; WEAR BEHAVIOR; ACTIVATION; IMPLANTS AB Nanocrystalline diamond (NCD) coatings have been investigated for improved wear resistance and enhanced hemocompatibility of cardiovascular devices. The goal of this study was to evaluate the effects of NCD surface nanotopography on in vitro hemocompatibility. NCD coatings with small (NCD-S) and large (NCD-L) grain sizes were deposited using microwave plasma chemical vapor deposition and characterized using scanning electron microscopy, atomic force microscopy, contact angle testing, and Raman spectroscopy. NCD-S coatings exhibited average grain sizes of 50-80 nm (RMS 5.8 nm), while NCD-L coatings exhibited average grain sizes of 200-280 nm (RMS 23.1 nm). In vitro hemocompatibility testing using human blood included protein adsorption, hemolysis, nonactivated partial thromboplastin time, platelet adhesion, and platelet activation. Both NCD coatings demonstrated low protein adsorption, a nonhemolytic response, and minimal activation of the plasma coagulation cascade. Furthermore, the NCD coatings exhibited low thrombogenicity with minimal platelet adhesion and aggregation, and similar morphological changes to surface-bound platelets (i.e., activation) in comparison to the HDPE negative control material. For all assays, there were no significant differences in the blood-material interactions of NCD-S versus NCD-L. The two tested NCD coatings, regardless of nanotopography, had similar hemocompatibility profiles compared to the negative control material (HDPE) and should be further evaluated for use in blood-contacting medical devices. (c) 2016 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 105A: 253-264, 2017. C1 [Skoog, Shelby A.; Narayan, Roger J.] Univ N Carolina, Joint Dept Biomed Engn, Raleigh, NC 27695 USA. [Skoog, Shelby A.; Narayan, Roger J.] North Carolina State Univ, Raleigh, NC 27695 USA. [Skoog, Shelby A.; Lu, Qijin; Malinauskas, Richard A.; Zheng, Jiwen; Goering, Peter L.; Casey, Brendan J.] US FDA, Off Sci & Engn Labs, Ctr Devices & Radiol Hlth, Silver Spring, MD 20993 USA. [Sumant, Anirudha V.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Skoog, SA (reprint author), Univ N Carolina, Joint Dept Biomed Engn, Raleigh, NC 27695 USA.; Skoog, SA (reprint author), North Carolina State Univ, Raleigh, NC 27695 USA.; Skoog, SA (reprint author), US FDA, Off Sci & Engn Labs, Ctr Devices & Radiol Hlth, Silver Spring, MD 20993 USA. EM Shelby.Skoog@FDA.HHS.GOV FU NSF/FDA [1136330]; U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; FDA FX Shelby Skoog was supported in part by an NSF/FDA Scholar-in-Residence Award #1136330. Use of the Center for Nanoscale Materials, Argonne National Laboratory, was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The authors would like to acknowledge FDA intramural research funding and the FDA White Oak Nanotechnology Core Facility for instrument use, scientific, and technical assistance. NR 72 TC 0 Z9 0 U1 8 U2 8 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1549-3296 EI 1552-4965 J9 J BIOMED MATER RES A JI J. Biomed. Mater. Res. Part A PD JAN PY 2017 VL 105 IS 1 BP 253 EP 264 DI 10.1002/jbm.a.35872 PG 12 WC Engineering, Biomedical; Materials Science, Biomaterials SC Engineering; Materials Science GA ED8UC UT WOS:000389145400026 PM 27543370 ER PT J AU Drouin, BJ Benner, DC Brown, LR Cich, MJ Crawford, TJ Devi, VM Guillaume, A Hodges, JT Mlawer, EJ Robichaud, DJ Oyafuso, F Payne, VH Sung, KY Wishnow, EH Yu, SS AF Drouin, Brian J. Benner, D. Chris Brown, Linda R. Cich, Matthew J. Crawford, Timothy J. Devi, V. Malathy Guillaume, Alexander Hodges, Joseph T. Mlawer, Eli J. Robichaud, David J. Oyafuso, Fabiano Payne, Vivienne H. Sung, Keeyoon Wishnow, Edward H. Yu, Shanshan TI Multispectrum analysis of the oxygen A-band SO JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER LA English DT Article DE Oxygen; Atmospheric absorption; Collision-induced absorption; Multispectrum fitting; Spectral lineshapes ID MOLECULAR SPECTROSCOPIC DATABASE; RING-DOWN SPECTROSCOPY; FOURIER-TRANSFORM SPECTROMETER; CO2 RETRIEVAL ALGORITHM; LINE PARAMETERS; MU-M; O-2; ABSORPTION; TRANSITIONS; INTENSITIES AB Retrievals of atmospheric composition from near-infrared measurements require measurements of airmass to better than the desired precision of the composition. The oxygen bands are obvious choices to quantify airmass since the mixing ratio of oxygen is fixed over the full range of atmospheric conditions. The OCO-2 mission is currently retrieving carbon dioxide concentration using the oxygen A-band for airmass normalization. The 0.25% accuracy desired for the carbon dioxide concentration has pushed the required state-of-the-art for oxygen spectroscopy. To measure 02 A-band cross-sections with such accuracy through the full range of atmospheric pressure requires a sophisticated line shape model (Rautian or Speed-Dependent Voigt) with line mixing (LM) and collision induced absorption (CIA). Models of each of these phenomena exist, however, this work presents an integrated self-consistent model developed to ensure the best accuracy. It is also important to consider multiple sources of spectroscopic data for such a study in order to improve the dynamic range of the model and to minimize effects of instrumentation and associated systematic errors. The techniques of Fourier Transform Spectroscopy (FTS) and Cavity Ring-Down Spectroscopy (CRDS) allow complimentary information for such an analysis. We utilize multispectrum fitting software to generate a comprehensive new database with improved accuracy based on these datasets. The extensive information will be made available as a multi-dimensional cross-section (ABSCO) table and the parameterization will be offered for inclusion in the HITRANonline database. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Drouin, Brian J.; Brown, Linda R.; Cich, Matthew J.; Crawford, Timothy J.; Guillaume, Alexander; Oyafuso, Fabiano; Payne, Vivienne H.; Sung, Keeyoon; Yu, Shanshan] CALTECH, Jet Prop Lab, NASA, 4800 Oak Grove Dr, Pasadena, CA 91109 USA. [Benner, D. Chris; Devi, V. Malathy] Coll William & Mary, Dept Phys, Williamsburg, VA 23185 USA. [Hodges, Joseph T.] NIST, Mat Measurement Lab, 100 Bur Dr, Gaithersburg, MD 20899 USA. [Mlawer, Eli J.] Atmospher & Environm Res, Lexington, MA USA. [Robichaud, David J.] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Wishnow, Edward H.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Wishnow, Edward H.] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. RP Drouin, BJ (reprint author), CALTECH, Jet Prop Lab, NASA, 4800 Oak Grove Dr, Pasadena, CA 91109 USA. EM brian.j.drouin@jpl.nasa.gov RI Sung, Keeyoon/I-6533-2015; Yu, Shanshan/D-8733-2016 FU Intramural NIST DOC [9999-NIST] NR 69 TC 0 Z9 0 U1 13 U2 13 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0022-4073 EI 1879-1352 J9 J QUANT SPECTROSC RA JI J. Quant. Spectrosc. Radiat. Transf. PD JAN PY 2017 VL 186 SI SI BP 118 EP 138 DI 10.1016/j.jqsrt.2016.03.037 PG 21 WC Optics; Spectroscopy SC Optics; Spectroscopy GA ED7BP UT WOS:000389011000010 PM 27840454 ER PT J AU Okabayashi, M Zanca, P Strait, EJ Garofalo, AM Hanson, JM In, Y La Haye, RJ Marrelli, L Martin, P Paccagnella, R Paz-Soldan, C Piovesan, P Piron, C Piron, L Shiraki, D Volpe, FA AF Okabayashi, M. Zanca, P. Strait, E. J. Garofalo, A. M. Hanson, J. M. In, Y. La Haye, R. J. Marrelli, L. Martin, P. Paccagnella, R. Paz-Soldan, C. Piovesan, P. Piron, C. Piron, L. Shiraki, D. Volpe, F. A. CA DIII-D & RFX-mod Teams TI Avoidance of tearing mode locking with electro-magnetic torque introduced by feedback-based mode rotation control in DIII-D and RFX-mod SO NUCLEAR FUSION LA English DT Article DE tokamak; toroidal confinement experiment; MHD stability; neo-classical tearing mode ID TOKAMAK; STABILIZATION; ISLANDS; FIELD AB Disruptions caused by tearing modes (TMs) are considered to be one of the most critical roadblocks to achieving reliable, steady-state operation of tokamak fusion reactors. Here we have demonstrated a promising scheme to avoid mode locking by utilizing the electromagnetic (EM) torque produced with 3D coils that are available in many tokamaks. In this scheme, the EM torque is delivered to the modes by a toroidal phase shift between the externally applied field and the excited TM fields, compensating for the mode momentum loss through the interaction with the resistive wall and uncorrected error fields. Fine control of torque balance is provided by a feedback scheme. We have explored this approach in two widely different devices and plasma conditions: DIII-D and RFX-mod operated in tokamak mode. In DIII-D, the plasma target was high beta N in a non-circular divertor tokamak. Here beta N is defined as beta N = beta/(I-p/aB(t)) (% Tm/MA), where beta, I-p, a, B-t are the total stored plasma pressure normalized by the magnetic pressure, plasma current, plasma minor radius and toroidal magnetic field at the plasma center, respectively. The RFX-mod plasma was ohmicallyheated with ultra-low safety factor in a circular limiter discharge with active feedback coils outside the thick resistive shell. The DIII-D and RFX-mod experiments showed remarkable consistency with theoretical predictions of torque balance. The application to ignition-oriented devices such as the International Thermonuclear Experimental Reactor (ITER) would expand the horizon of its operational regime. The internal 3D coil set currently under consideration for edge localized mode suppression in ITER would be well suited for this purpose. C1 [Okabayashi, M.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Zanca, P.; Marrelli, L.; Martin, P.; Paccagnella, R.; Piovesan, P.; Piron, C.; Piron, L.] Assoc Euratom ENEA Fus, Consorzio RFX, Padua, Italy. [Strait, E. J.; Garofalo, A. M.; La Haye, R. J.; Paz-Soldan, C.] Gen Atom, POB 85608, San Diego, CA 92186 USA. [Hanson, J. M.; Shiraki, D.; Volpe, F. A.] Columbia Univ, 2960 Broadway, New York, NY 10027 USA. [In, Y.] FAR TECH Inc, San Diego, CA 92121 USA. [Shiraki, D.] Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. RP Okabayashi, M (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM mokabaya@pppl.gov RI Volpe, Francesco/D-2994-2009 OI Volpe, Francesco/0000-0002-7193-7090 FU US Department of Energy, Office of Science, Office of Fusion Energy Sciences, a DOE Office of Science user facility [DE-AC02-09CH114661, DE-FC02-04ER546983, DE-FG02-04ER547614, DE-SC00085204, DE-FG02-08ER851955] FX This material is based upon work supported in part by the US Department of Energy, Office of Science, Office of Fusion Energy Sciences, using the DIII-D National Fusion Facility, a DOE Office of Science user facility, under Awards DE-AC02-09CH114661, DE-FC02-04ER546983, DE-FG02-04ER547614, DE-SC00085204, and DE-FG02-08ER851955. NR 16 TC 0 Z9 0 U1 5 U2 5 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2017 VL 57 IS 1 AR 016035 DI 10.1088/1741-4326/57/1/016035 PG 13 WC Physics, Fluids & Plasmas SC Physics GA ED9RK UT WOS:000389210100001 ER PT J AU Wang, F Fu, GY Shen, W AF Wang, Feng Fu, G. Y. Shen, Wei TI Nonlinear fishbone dynamics in spherical tokamaks SO NUCLEAR FUSION LA English DT Article DE NSTX; fishbone; frequency chirping; nonlinear dynamics; wave-particle interaction ID CLUMP PAIR CREATION; INTERNAL KINK; PLASMAS; SIMULATIONS; INSTABILITY; MODES; CODE; IONS AB Linear and nonlinear kinetic-MHD hybrid simulations have been carried out to investigate linear stability and nonlinear dynamics of beam-driven fishbone instability in spherical tokamak plasmas. Realistic NSTX parameters with finite toroidal rotation were used. The results show that the fishbone is driven by both trapped and passing particles. The instability drive of passing particles is comparable to that of trapped particles in the linear regime. The effects of rotation are destabilizing and a new region of instability appears at higher qmin (> 1.5) values, q(min) being the minimum of safety factor profile. In the nonlinear regime, the mode saturates due to flattening of beam ion distribution, and this persists after initial saturation while mode frequency chirps down in such a way that the resonant trapped particles move out radially and keep in resonance with the mode. Correspondingly, the flattening region of beam ion distribution expands radially outward. A substantial fraction of initially non-resonant trapped particles become resonant around the time of mode saturation and keep in resonance with the mode as frequency chirps down. On the other hand, the fraction of resonant passing particles is significantly smaller than that of trapped particles. Our analysis shows that trapped particles provide the main drive to the mode in the nonlinear regime. C1 [Wang, Feng; Fu, G. Y.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Wang, Feng] Dalian Univ Technol, Sch Phys & Optoelect Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China. [Fu, G. Y.] Zhejiang Univ, Inst Fus Theory & Simulat, Hangzhou 310027, Zhejiang, Peoples R China. [Fu, G. Y.] Zhejiang Univ, Dept Phys Hangzhou, Hangzhou 310027, Zhejiang, Peoples R China. [Shen, Wei] Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China. RP Fu, GY (reprint author), Princeton Plasma Phys Lab, Princeton, NJ 08543 USA.; Fu, GY (reprint author), Zhejiang Univ, Inst Fus Theory & Simulat, Hangzhou 310027, Zhejiang, Peoples R China.; Fu, GY (reprint author), Zhejiang Univ, Dept Phys Hangzhou, Hangzhou 310027, Zhejiang, Peoples R China. EM fu@pppl.gov FU Department of Energy Scientific Discovery through Advanced Computing (SciDAC) [DE-AC02-09CH11466]; National Natural Science Foundation of China [11505022]; China Postdoctoral Science Foundation [2014M561218]; CASHIPS [YZJJ201510] FX This work is supported by the Department of Energy Scientific Discovery through Advanced Computing (SciDAC) under Grant No. DE-AC02-09CH11466, the National Natural Science Foundation of China under Grant No. 11505022, China Postdoctoral Science Foundation under Grant No. 2014M561218, and the CASHIPS Director's Fund under Grant No. YZJJ201510. All this simulations were performed on super-computers at the National Energy Research Scientific Computing Center (NERSC). One of the authors (Feng Wang) thanks Dr. Huishan Cai from University of Science and Technology of China), Dr. Mario Podesta, Dr. Eric Fredrickson and Dr. Nikolai Gorelenkov from Princeton Plasma Physics Laboratory for their valuable suggestions. And we also thank Dr. Guangzhou Hao from University of California, Irvine for his help about NSTX experimental data. NR 32 TC 1 Z9 1 U1 8 U2 8 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2017 VL 57 IS 1 AR 016034 DI 10.1088/0029-5515/57/1/016034 PG 11 WC Physics, Fluids & Plasmas SC Physics GA EE0FB UT WOS:000389248400003 ER PT J AU Myers, CE Yamada, M Ji, H Yoo, J Jara-Almonte, J Fox, W AF Myers, C. E. Yamada, M. Ji, H. Yoo, J. Jara-Almonte, J. Fox, W. TI Quasi-static and dynamic magnetic tension forces in arched, line-tied magnetic flux ropes SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE laboratory astrophysics; magnetic flux ropes; coronal mass ejections; failed eruptions ID CORONAL MASS EJECTIONS; SOLAR ERUPTIONS; TORUS INSTABILITY; KINK INSTABILITY; PLASMA; RECONNECTION; EQUILIBRIUM; PROMINENCES; RELAXATION; EVOLUTION AB Solar eruptions are often driven by magnetohydrodynamic instabilities such as the torus and kink instabilities that act on line-tied magnetic flux ropes. Recent laboratory experiments designed to study these eruptive instabilities have demonstrated the key role of both dynamic (Myers et al 2015 Nature 528 526) and quasi-static (Myers et al 2016 Phys. Plasmas 23 112102) magnetic tension forces in contributing to the equilibrium and stability of line-tied magnetic flux ropes. In this paper, we synthesize these laboratory results and explore the relationship between the dynamic and quasi-static tension forces. While the quasi-static tension force is found to contribute to the flux rope equilibrium in a number of regimes, the dynamic tension force is substantial mostly in the so-called failed torus regime where magnetic self-organization events prevent the flux rope from erupting. C1 [Myers, C. E.; Yamada, M.; Ji, H.; Yoo, J.; Jara-Almonte, J.; Fox, W.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Ji, H.; Jara-Almonte, J.] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA. [Ji, H.] Harbin Inst Technol, Lab Space Environm & Phys Sci, Harbin 150001, Heilongjiang, Peoples R China. RP Myers, CE (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM cmyers@pppl.gov FU Department of Energy (DoE) [DE-AC02-09CH11466]; National Science Foundation/DoE Center for Magnetic Self-Organization (CMSO) FX The authors thank R Cutler, E E Lawrence, F Scotti, P Sloboda, and T D Tharp for technical contributions and R M Kulsrud for useful discussions. This research is supported by Department of Energy (DoE) contract number DE-AC02-09CH11466 and by the National Science Foundation/DoE Center for Magnetic Self-Organization (CMSO). The digital data for this paper can be found at http://arks.princeton.edu/ark:/88435/dsp01j67316255. NR 44 TC 0 Z9 0 U1 2 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD JAN PY 2017 VL 59 IS 1 BP 24 EP 31 AR 014048 DI 10.1088/0741-3335/59/1/014048 PG 8 WC Physics, Fluids & Plasmas SC Physics GA EE0GV UT WOS:000389253200003 ER PT J AU Suttrop, W Kirk, A Nazikian, R Leuthold, N Strumberger, E Willensdorfer, M Cavedon, M Dunne, M Fischer, R Fietz, S Fuchs, JC Liu, YQ McDermott, RM Orain, F Ryan, DA Viezzer, E AF Suttrop, W. Kirk, A. Nazikian, R. Leuthold, N. Strumberger, E. Willensdorfer, M. Cavedon, M. Dunne, M. Fischer, R. Fietz, S. Fuchs, J. C. Liu, Y. Q. McDermott, R. M. Orain, F. Ryan, D. A. Viezzer, E. CA ASDEX Upgrade Team DIII-D Team Eurofusion MST1 Team TI Experimental studies of high-confinement mode plasma response to non-axisymmetric magnetic perturbations in ASDEX Upgrade SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE tokamak; ASDEX Upgrade; magnetic perturbation; high-confinement mode; edge-localised mode; ELM mitigation; ELM suppression ID EDGE LOCALIZED MODES; DYNAMIC ERGODIC DIVERTOR; ERROR FIELD CORRECTION; RESISTIVE WALL MODES; HIGH-BETA; IMPURITY TRANSPORT; SADDLE COILS; DIII-D; TOKAMAK; DISCHARGES AB The interaction of externally applied small non-axisymmetric magnetic perturbations (MP) with tokamak high-confinement mode (H-mode) plasmas is reviewed and illustrated by recent experiments in ASDEX Upgrade. The plasma response to the vacuum MP field is amplified by stable ideal kink modes with low toroidal mode number n driven by the H-mode edge pressure gradient (and associated bootstrap current) which is experimentally evidenced by an observable shift of the poloidal mode number m away from field alignment (m = qn, with q being the safety factor) at the response maximum. A torque scan experiment demonstrates the importance of the perpendicular electron flow for shielding of the resonant magnetic perturbation, as expected from a two-fluid MHD picture. Two significant effects of MP occur in H-mode plasmas at low pedestal collisionality, nu(ped)* <= 0.4: (a) a reduction of the global plasma density by up to 61% and (b) a reduction of the energy loss associated with edge localised modes (ELMs) by a factor of up to 9. A comprehensive database of ELM mitigation pulses at low nu* in ASDEX Upgrade shows that the degree of ELM mitigation correlates with the reduction of pedestal pressure which in turn is limited and defined by the onset of ELMs, i.e. a modification of the ELM stability limit by the magnetic perturbation. C1 [Suttrop, W.; Leuthold, N.; Strumberger, E.; Willensdorfer, M.; Cavedon, M.; Dunne, M.; Fischer, R.; Fietz, S.; Fuchs, J. C.; McDermott, R. M.; Orain, F.; Viezzer, E.] Max Planck Inst Plasma Phys, D-85740 Garching, Germany. [Kirk, A.; Liu, Y. Q.; Ryan, D. A.] Culham Sci Ctr, CCFE, Abingdon OX14 3DB, Oxon, England. [Nazikian, R.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Ryan, D. A.] Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England. RP Suttrop, W (reprint author), Max Planck Inst Plasma Phys, D-85740 Garching, Germany. EM Wolfgang.Suttrop@ipp.mpg.de OI Viezzer, Eleonora/0000-0001-6419-6848 FU Euratom research and training programme [633053]; US Department of Energy [DE-AC02-09CH11466] FX This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. One author (R.N.) acknowledges support from the US Department of Energy contract DE-AC02-09CH11466. NR 92 TC 0 Z9 0 U1 5 U2 5 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD JAN PY 2017 VL 59 IS 1 BP 32 EP 46 AR 014049 DI 10.1088/0741-3335/59/1/014049 PG 15 WC Physics, Fluids & Plasmas SC Physics GA EE0GV UT WOS:000389253200004 ER PT J AU Falk, K Fryer, CL Gamboa, EJ Greeff, CW Johns, HM Schmidt, DW Smid, M Benage, JF Montgomery, DS AF Falk, K. Fryer, C. L. Gamboa, E. J. Greeff, C. W. Johns, H. M. Schmidt, D. W. Smid, M. Benage, J. F. Montgomery, D. S. TI X-ray Thomson scattering measurement of temperature in warm dense carbon SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE warm dense matter; equation of state; laser plasmas; dynamic compression; shock physics ID MOLECULAR-DYNAMICS; SIMULATIONS; COMPRESSION; ELECTRONS; PLASMAS; SYSTEM AB A novel platform to measure the equation of state using a combination of diagnostics, where the spectrally resolved x-ray Thomson scattering (XRTS) is used to obtain accurate temperature measurements of warm dense matter (WDM) was developed for the OMEGA laser facility. OMEGA laser beams have been used to drive strong shocks in carbon targets creating WDM and generating the Ni He-alpha x-ray probe used for XRTS. Additional diagnostics including x-ray radiography, velocity interferometry and streaked optical pyrometry provided complementary measurements of density and pressure. The WDM regime of near solid density and moderate temperatures (1-100 eV) is a challenging yet important area of research in inertial confinement fusion and astrophysics. This platform has been used to study off-Hugoniot states of shock-released diamond and graphite at pressures between 1 and 10 Mbar and temperatures between 5 and 15 eV as well as first x-ray Thomson scattering data from shocked low density CH foams reaching five times compression and temperatures of 20-30 eV. C1 [Falk, K.; Smid, M.] ELI Beamlines, Inst Phys ASCR, Prague 18221, Czech Republic. [Falk, K.; Fryer, C. L.; Greeff, C. W.; Johns, H. M.; Schmidt, D. W.; Benage, J. F.; Montgomery, D. S.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Gamboa, E. J.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Benage, J. F.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Falk, K (reprint author), ELI Beamlines, Inst Phys ASCR, Prague 18221, Czech Republic.; Falk, K (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM katerina.falk@eli-beams.eu OI Falk, Katerina/0000-0001-5975-776X; Montgomery, David/0000-0002-2355-6242 FU US DOE/NNSA [DE-AC52-06NA25396]; European Regional Development Fund [CZ.02.1.01/0.0/0.0/15 008/0000162] FX The authors would like to acknowledge the hard work of the LANL target fabrication group, P A Keiter and S R Klein from U. of Michigan for their work on the IXTS, OMEGA experimental team and thank our collaborators at LANL J D Kress and L A Collins for providing their QMD simulations. This research was supported by the US DOE/NNSA under contract number DE-AC52-06NA25396. This work was also supported by the project ELI-Extreme Light Infrastructure (CZ.02.1.01/0.0/0.0/15 008/0000162) from European Regional Development Fund. NR 59 TC 0 Z9 0 U1 9 U2 9 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD JAN PY 2017 VL 59 IS 1 BP 47 EP 53 AR 014050 DI 10.1088/0741-3335/59/1/014050 PG 7 WC Physics, Fluids & Plasmas SC Physics GA EE0GV UT WOS:000389253200005 ER PT J AU Casleton, E Nordman, D Kaiser, M AF Casleton, Emily Nordman, Daniel Kaiser, Mark TI A local structure model for network analysis SO Statistics and Its Interface LA English DT Article DE Conditional distributions; Exponential random graphs; Markov random fields; Neighborhoods; Network analysis ID P-ASTERISK MODELS; SOCIAL NETWORKS; CONDITIONAL DISTRIBUTIONS; MARKOV GRAPHS; PREDICTION; FAMILIES AB The statistical analysis of networks is a popular research topic with ever widening applications. Exponential random graph models (ERGMs), which specify a model through interpretable, global network features, are common for this purpose. In this paper we introduce a new class of models for network analysis, called local structure graph models (LSGMs). In contrast to an ERGM, a LSGM specifies a network model through local features and allows for an interpretable and controllable local dependence structure. In particular, LSGMs are formulated by a set of full conditional distributions for each network edge, e.g., the probability of edge presence/absence, depending on neighborhoods of other edges. Additional model features are introduced to aid in specification and to help alleviate a common issue (occurring also with ERGMs) of model degeneracy. The proposed models are demonstrated on a network of tornadoes in Arkansas where a LSGM is shown to perform significantly better than a model without local dependence. C1 [Casleton, Emily] Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87545 USA. [Nordman, Daniel; Kaiser, Mark] Iowa State Univ, Dept Stat, Ames, IA 50011 USA. RP Casleton, E (reprint author), Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87545 USA. EM ecasleton@lanl.gov; dnordman@iastate.edu; mskaiser@iastate.edu FU Sandia National Laboratories Laboratory-Directed Research and Development Program; NSF [DMS-1406747] FX The authors wish to thank an associate editor and two referees for comments which helped to improve of an earlier version of the paper. The work was supported in part by the Sandia National Laboratories Laboratory-Directed Research and Development Program [3]. Dr. Nordman's research was partially supported by NSF DMS-1406747. NR 48 TC 0 Z9 0 U1 3 U2 3 PU INT PRESS BOSTON, INC PI SOMERVILLE PA PO BOX 43502, SOMERVILLE, MA 02143 USA SN 1938-7989 EI 1938-7997 J9 STAT INTERFACE JI Stat. Interface PY 2017 VL 10 IS 2 BP 355 EP 367 PG 13 WC Mathematical & Computational Biology; Mathematics, Interdisciplinary Applications SC Mathematical & Computational Biology; Mathematics GA ED7DI UT WOS:000389015500015 ER PT J AU Jones, DR Jarrett, JM Tevis, DS Franklin, M Mullinix, NJ Wallon, KL Quarles, CD Caldwell, KL Jones, RL AF Jones, Deanna R. Jarrett, Jeffery M. Tevis, Denise S. Franklin, Melanie Mullinix, Neva J. Wallon, Kristen L. Quarles, C. Derrick, Jr. Caldwell, Kathleen L. Jones, Robert L. TI Analysis of whole human blood for Pb, Cd, Hg, Se, and Mn by ICP-DRC-MS for biomonitoring and acute exposures SO TALANTA LA English DT Article DE Biomonitoring; Reaction cell; ICP-MS; Whole blood; Blood lead; Manganese; Cadmium; Mercury; Selenium ID PLASMA-MASS-SPECTROMETRY; DYNAMIC REACTION CELL; TRACE-ELEMENTS; MANGANESE EXPOSURE; RISK-ASSESSMENT; PUBLIC-HEALTH; SELENIUM; URINE; LEAD; MERCURY AB We improved our inductively coupled plasma mass spectrometry (ICP-MS) whole blood method [1] for determination of lead (Pb), cadmium (Cd), and mercury (Hg) by including manganese (Mn) and selenium (Se), and expanding the calibration range of all analytes. The method is validated on a PerkinElmer (PE) ELAN (R) DRC II ICP-MS (ICP-DRC-MS) and uses the Dynamic Reaction Cell (DRC) technology to attenuate interfering background ion signals via ion-molecule reactions. Methane gas (CH4) eliminates background signal from Ar-40(2)+ PO to permit determination of Se-80(+), and oxygen gas (O-2) eliminates several polyatomic interferences (e.g. (Ar15N+)-Ar-40, (FeH+)-Fe-54-H-1) on Mn-55(+). Hg sensitivity in DRC mode is a factor of two higher than vented mode when measured under the same DRC conditions as Mn due to collisional focusing of the ion beam. To compensate for the expanded method's longer analysis time (due to DRC mode pause delays), we implemented an SC4-FAST autosampler (ESI Scientific, Omaha, NE), which vacuum loads the sample onto a loop, to keep the sample-to-sample measurement time to less than 5 min, allowing for preparation and analysis of 60 samples in an 8-h work shift. The longer analysis time also resulted in faster breakdown of the hydrocarbon oil in the interface roughing pump. The replacement of the standard roughing pump with a pump using a fluorinated lubricant, Fomblin (R), extended the time between pump maintenance. We optimized the diluent and rinse solution components to reduce carryover from high concentration samples and prevent the formation of precipitates. We performed a robust calculation to determine the following limits of detection (LOD) in whole blood: 0.07 mu g dL(-1) for Pb, 0.10 mu g L-1 for Cd, 0.28 mu g L-1 for Hg, 0.99 mu g L-1 for Mn, and 24.5 mu g L-1 for Se. C1 [Jones, Deanna R.; Jarrett, Jeffery M.; Tevis, Denise S.; Franklin, Melanie; Mullinix, Neva J.; Wallon, Kristen L.; Quarles, C. Derrick, Jr.; Caldwell, Kathleen L.; Jones, Robert L.] Ctr Dis Control & Prevent, Div Sci Lab, Natl Ctr Environm Hlth, Atlanta, GA 30341 USA. [Franklin, Melanie] Battelle Mem Inst, 2987 Clairmont Rd,Suite 450, Atlanta, GA 30329 USA. [Quarles, C. Derrick, Jr.] Oak Ridge Inst Sci & Educ, POB 117, Oak Ridge, TN 37831 USA. [Quarles, C. Derrick, Jr.] Appl Spectra Inc, 46665 Fremont Blvd, Fremont, CA 94538 USA. RP Jones, DR (reprint author), Div Sci Lab, 4770 Buford Highway,MS F-18, Atlanta, GA 30341 USA. EM dmjones1@cdc.gov FU Intramural CDC HHS [CC999999] NR 57 TC 1 Z9 1 U1 38 U2 38 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0039-9140 EI 1873-3573 J9 TALANTA JI Talanta PD JAN 1 PY 2017 VL 162 BP 114 EP 122 DI 10.1016/j.talanta.2016.09.060 PG 9 WC Chemistry, Analytical SC Chemistry GA ED7YN UT WOS:000389088700016 PM 27837806 ER PT J AU Mayeshiba, T Wu, H Angsten, T Kaczmarowski, A Song, ZW Jenness, G Xie, W Morgan, D AF Mayeshiba, Tam Wu, Henry Angsten, Thomas Kaczmarowski, Amy Song, Zhewen Jenness, Glen Xie, Wei Morgan, Dane TI The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion SO COMPUTATIONAL MATERIALS SCIENCE LA English DT Article DE Ab-initio; Defect; Diffusion; DFT; Atomic; Simulation ID AB-INITIO CALCULATIONS; MINIMUM ENERGY PATHS; ELASTIC BAND METHOD; OXYGEN MIGRATION; SADDLE-POINTS; PEROVSKITES; ALLOYS AB The MAterials Simulation Toolkit (MAST) is a workflow manager and post-processing tool for ab initio defect and diffusion workflows. MAST codifies research knowledge and best practices for such workflows, and allows for the generation and management of easily modified and reproducible workflows, where data is stored along with workflow information for data provenance tracking. MAST is available for down-load through the Python Package Index, or at https://pypi.python.orgipypi/MAST, with installation instructions and a detailed user's guide at http://pythonhosted.org/MAST. MAST code may be browsed at the GitHub repository at https://github.com/uw-cmg/MAST. (C) 2016 Elsevier B.V. All rights reserved. C1 [Mayeshiba, Tam; Wu, Henry; Angsten, Thomas; Kaczmarowski, Amy; Song, Zhewen; Jenness, Glen; Xie, Wei; Morgan, Dane] Univ Wisconsin, Dept Mat Sci & Engn, 1509 Univ Ave, Madison, WI 53706 USA. [Angsten, Thomas; Xie, Wei] Univ Calif Berkeley, Dept Mat Sci & Engn, 210 Hearst Min Bldg, Berkeley, CA 94720 USA. [Kaczmarowski, Amy] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Jenness, Glen] Univ Delaware, Catalysis Ctr Energy Innovat, 221 Acad St, Newark, DE 19716 USA. RP Morgan, D (reprint author), Univ Wisconsin, Dept Mat Sci & Engn, 1509 Univ Ave, Madison, WI 53706 USA. EM ddmorgan@wisc.edu FU NSF [1148011]; NSF Graduate Fellowship Program [DGE-0718123]; Advanced Opportunity Fellowship through the Graduate Engineering Research Scholars program at the University of Wisconsin-Madison FX MAST development takes place in the Computational Materials Group (CMG) at the University of Wisconsin-Madison as part of the NSF Software Infrastructure for Sustained Innovation (SI2) program funded by NSF award number 1148011, and has enjoyed technical collaboration with developers of pymatgen [15] and the Materials Project (MP) [1].; T. Mayeshiba gratefully acknowledges support from the NSF Graduate Fellowship Program under Grant No. DGE-0718123 and an Advanced Opportunity Fellowship through the Graduate Engineering Research Scholars program at the University of Wisconsin-Madison. Many underlying MAST functions are built using pymatgen (http://pymatgen.org), and the MAST team would especially like to thank pymatgen developers Dr. Shyue Ping Ong and Dr. Anubhav Jain for their assistance. NR 37 TC 0 Z9 0 U1 16 U2 16 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0256 EI 1879-0801 J9 COMP MATER SCI JI Comput. Mater. Sci. PD JAN PY 2017 VL 126 BP 90 EP 102 DI 10.1016/j.commatsci.2016.09.018 PG 13 WC Materials Science, Multidisciplinary SC Materials Science GA ED7YZ UT WOS:000389089900013 ER PT J AU Jokisaari, AM Voorhees, PW Guyer, JE Warren, J Heinonen, OG AF Jokisaari, A. M. Voorhees, P. W. Guyer, J. E. Warren, J. Heinonen, O. G. TI Benchmark problems for numerical implementations of phase field models SO COMPUTATIONAL MATERIALS SCIENCE LA English DT Article DE Phase field model; Benchmark problem; Spinodal decomposition; Ostwald ripening ID INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; GENERIC GRID INTERFACE; WAVE BASIS-SET; MICROSTRUCTURE EVOLUTION; THERMODYNAMIC DATABASE; BINARY-ALLOYS; SIMULATIONS; PARALLEL; CALPHAD AB We present the first set of benchmark problems for phase field models that are being developed by the Center for Hierarchical Materials Design (CHiMaD) and the National Institute of Standards and Technology (NIST). While many scientific research areas use a limited set of well-established software, the growing phase field community continues to develop a wide variety of codes and lacks benchmark problems to consistently evaluate the numerical performance of new implementations. Phase field modeling has become significantly more popular as computational power has increased and is now becoming mainstream, driving the need for benchmark problems to validate and verify new implementations. We follow the example set by the micromagnetics community to develop an evolving set of benchmark problems that test the usability, computational resources, numerical capabilities and physical scope of phase field simulation codes. In this paper, we propose two benchmark problems that cover the physics of solute diffusion and growth and coarsening of a second phase via a simple spinodal decomposition model and a more complex Ostwald ripening model. We demonstrate the utility of benchmark problems by comparing the results of simulations performed with two different adaptive time stepping techniques, and we discuss the needs of future benchmark problems. The development of benchmark problems will enable the results of quantitative phase field models to be confidently incorporated into integrated computational materials science and engineering (ICME), an important goal of the Materials Genome Initiative. (C) 2016 Elsevier B.V. All rights reserved. C1 [Jokisaari, A. M.; Voorhees, P. W.] Northwestern Univ, Ctr Hierarch Mat Design, 2205 Tech Dr, Evanston, IL 60208 USA. [Voorhees, P. W.] Northwestern Univ, Dept Mat Sci & Engn, 2220 Campus Dr, Evanston, IL 60208 USA. [Guyer, J. E.; Warren, J.] NIST, Mat Measurement Lab, 100 Bur Dr,MS 8300, Gaithersburg, MD 20899 USA. [Heinonen, O. G.] Northwestern Argonne Inst Sci & Engn, Evanston, IL 60208 USA. [Heinonen, O. G.] Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA. RP Heinonen, OG (reprint author), Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA. EM heinonen@anl.gov FU U.S. Department of Commerce, National Institute of Standards and Technology, Center for Hierarchical Material Design (CHiMaD) [70NANB14H012] FX The work by A.M.J., P.W.V., and O.G.H. was performed under financial assistance award 70NANB14H012 from U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Material Design (CHiMaD). We gratefully acknowledge the computing resources provided on Blues and Fission, high-performance computing clusters operated by the Laboratory Computing Resource Center at Argonne National Laboratory and the High Performance Computing Center at Idaho National Laboratory, respectively. Finally, A.M.J. thanks J.R. Jokisaari for constructive writing feedback. NR 65 TC 0 Z9 0 U1 23 U2 23 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0256 EI 1879-0801 J9 COMP MATER SCI JI Comput. Mater. Sci. PD JAN PY 2017 VL 126 BP 139 EP 151 DI 10.1016/j.commatsci.2016.09.022 PG 13 WC Materials Science, Multidisciplinary SC Materials Science GA ED7YZ UT WOS:000389089900018 ER PT J AU Singh, R Deshmukh, SA Kamath, G Sankaranarayanan, SKRS Balasubramanian, G AF Singh, Rahul Deshmukh, Sanket A. Kamath, Ganesh Sankaranarayanan, Subramanian K. R. S. Balasubramanian, Ganesh TI Controlling the aqueous solubility of PNIPAM with hydrophobic molecular units SO COMPUTATIONAL MATERIALS SCIENCE LA English DT Article DE Molecular dynamics; Polymers; Radial distribution function; Hydrogen bonding ID POLY N-ISOPROPYLACRYLAMIDE; ATOMIC-SCALE CHARACTERIZATION; CRITICAL SOLUTION TEMPERATURE; DYNAMICS SIMULATIONS; VIBRATIONAL-SPECTRA; CONFORMATIONAL TRANSITIONS; RADICAL POLYMERIZATION; AGGREGATION BEHAVIOR; SOLVATION DYNAMICS; NEUTRON-SCATTERING AB The effect of co-polymerization of thermo-sensitive polymers with hydrophilic or hydrophobic co-monomers on the LCST and the structure of proximal water remains a fundamental and challenging problem. Here, we employ all-atom molecular dynamics simulations to investigate the aqueous solubility of a thermo-sensitive polymer, poly(N-isopropylacrylamide) (PNIPAM), a hydrophobic polymer polystyrene (PS) and block co-polymers of PNIPAM-co-PS. The simulations of pure oligomers of PNIPAM and PS and their co-polymers are conducted below and above the LCST of PNIPAM to elucidate the effect of increase in number of PS units in PNIPAM-co-PS co-polymers on the coil-to-globule transition of PNIPAM and structure of proximal water. Our simulations suggest that while the LCST of pure PNIPAM oligomers is strongly associated with the structural changes in the proximal water molecules present near PNIPAM, inclusion of PS units disrupts the interactions between PNIPAM and water and promotes the faster dehydration of PNIPAM chains above its LCST. This phenomenon is manifested by a coil-to globule transition in PNIPAM chains present in PNIPAM-co-PS co-polymers at much shorter times as compared to the pure PNIPAM oligomers. Our results also reveal that with increase in the number of PS units in PNIPAM-co-PS co-polymers the coil-to-globule transition is accelerated. (C) 2016 Elsevier B.V. All rights reserved. C1 [Singh, Rahul; Balasubramanian, Ganesh] Iowa State Univ, Dept Mech Engn, Ames, IA USA. [Deshmukh, Sanket A.; Kamath, Ganesh; Sankaranarayanan, Subramanian K. R. S.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Deshmukh, SA (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, Lemont, IL 60439 USA.; Balasubramanian, G (reprint author), Iowa State Univ, 2092 Black Engn Bldg, Ames, IA 50011 USA. EM sanket@anl.gov; bganesh@iastate.edu FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Office of Science of the U.S. Department of Energy [DE-AC02-06CH11357, DE-AC02-05CH11231] FX The authors acknowledge the use of the Center for Nanoscale Materials, supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357, for this project. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, and of the Argonne Leadership Computing Facility at Argonne National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under contract DE-AC02-06CH11357. NR 63 TC 0 Z9 0 U1 17 U2 17 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0256 EI 1879-0801 J9 COMP MATER SCI JI Comput. Mater. Sci. PD JAN PY 2017 VL 126 BP 191 EP 203 DI 10.1016/j.commatsci.2016.09.030 PG 13 WC Materials Science, Multidisciplinary SC Materials Science GA ED7YZ UT WOS:000389089900024 ER PT J AU Lacivita, V D'Arco, P Mustapha, S Bernardes, DF AF Lacivita, Valentina D'Arco, Philippe Mustapha, Sami Bernardes, Daniel Faria TI On the use of the symmetry-adapted Monte Carlo for an effective sampling of large configuration spaces. The test cases of calcite structured carbonates and melilites SO COMPUTATIONAL MATERIALS SCIENCE LA English DT Article DE Symmetry-adapted Monte Carlo; Symmetry; Calcite structure; Carbonate; Soda-melilite; Solid solution; Disorder; Ab initio; Crystal ID LATTICE CONSTANTS; SOLID-SOLUTION; PRINCIPLES; SIMULATION; DOLOMITE AB The symmetry-adapted Monte Carlo sampling scheme is applied for the ab initio study of two mineral systems, namely the calcite structured compound Ca0.75Mg0.25CO3 and soda-melilite (Na,Ca)AlSi2O7. It is shown how an extensive use of symmetry, from the sampling of atomic configurations up to the quantum-mechanical calculation, makes feasible the investigation of large configuration spaces. As for the sampling, we describe an effective procedure to specifically target low-energy configurations on the potential energy surface of supercells of virtually any size. It is based on the suggestion that a correlation between symmetry and energy of the configurations exists according to which atomic distributions of minimum and maximum energy are likely to have some spatial symmetry. This hypothesis is verified empirically and leads to a significant alleviation of the original problem by virtue of the possibility of tailoring the symmetry-adapted Monte Carlo to select only symmetric configurations. The latter are also found to display a probability distribution similar to that of the entire set of configurations, thus providing, eventually, a suitable ab initio reference for the parameterization of model Hamiltonians. The most stable configuration so identified is used as pivot for the selection of new configurations having the same atomic distribution but for the exchange of a couple of atoms. These are called "neighbors" to highlight both their structural and energetic proximity to the pivot. We illustrate how, by collecting neighbors of configurations of increasing energy, the description of the system can be progressively and deterministically improved up to convergence of the calculated average properties, whatever the temperature. The same scheme works when moving to a supercell larger than the initial one (but of equivalent symmetry) since it is shown that stable structures remain so at any volume. (C) 2016 Elsevier B.V. All rights reserved. C1 [Lacivita, Valentina] UPMC Paris 06, Sorbonne Univ, Inst Calcul & Simulat, Paris, France. [Lacivita, Valentina] Inst Sci Terre Paris, Paris, France. [Lacivita, Valentina] Univ Turin, Dipartimento Chim, Turin, Italy. [D'Arco, Philippe] UPMC Paris 06, Sorbonne Univ, Inst Sci Terre Paris, Paris, France. [Mustapha, Sami] UPMC Paris 06, Sorbonne Univ, Inst Math Jussieu, Paris, France. [Bernardes, Daniel Faria] Univ Paris 13, Sorbonne Paris Cite, Lab Traitement & Transport Informat, Villetaneuse, France. [Lacivita, Valentina] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Lacivita, V (reprint author), UPMC Paris 06, Sorbonne Univ, Inst Calcul & Simulat, Paris, France.; Lacivita, V (reprint author), Inst Sci Terre Paris, Paris, France.; Lacivita, V (reprint author), Univ Turin, Dipartimento Chim, Turin, Italy.; Lacivita, V (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM vlacivita@lbl.gov FU French National Research Agency (ANR), "Investissements d'Avenir" program [ANR-11-LABX-0037-01, ANR-11-IDEX-0004-02]; Region Ile de France; project Equip@Meso [ANR-10-EQPX-29-01]; DARI/GENCI [t2014087244]; PRACE [2014102294] FX This work, partially undertaken within the framework of CAL-SIMLAB, is supported by the public grant ANR-11-LABX-0037-01 overseen by the French National Research Agency (ANR) as part of the "Investissements d'Avenir" program (reference: ANR-11-IDEX-0004-02). It was granted access to the HPC resources of the Institute for scientific Computing and Simulation financed by Region Ile de France and the project Equip@Meso (reference ANR-10-EQPX-29-01). We also acknowledge DARI/GENCI (project t2014087244) and PRACE (proposal 2014102294) for awarding us access to the HPC resources Curie (at TGCC, France) and Hornet/Hazelhen (at HLRS, Germany), respectively. We thank the reviewer for carefully reading our manuscript and for giving us helpful suggestions. NR 29 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0256 EI 1879-0801 J9 COMP MATER SCI JI Comput. Mater. Sci. PD JAN PY 2017 VL 126 BP 217 EP 227 DI 10.1016/j.commatsci.2016.09.037 PG 11 WC Materials Science, Multidisciplinary SC Materials Science GA ED7YZ UT WOS:000389089900026 ER PT J AU Karewar, S Gupta, N Groh, S Martinez, E Caro, A Srinivasan, SG AF Karewar, S. Gupta, N. Groh, S. Martinez, E. Caro, A. Srinivasan, S. G. TI Effect of Li on the deformation mechanisms of nanocrystalline hexagonal close packed magnesium SO COMPUTATIONAL MATERIALS SCIENCE LA English DT Article DE Nanocrystalline deformations; Single crystal; Mg; Mg-Li alloys; Plastic anisotropy; Dislocation; Twins ID MOLECULAR-DYNAMICS SIMULATION; EMBEDDED-ATOM METHOD; COMPUTER-SIMULATION; DISLOCATION CORES; STACKING-FAULT; PYRAMIDAL SLIP; HCP METALS; C PLUS; MG; ALLOYS AB Addition of solutes such as lithium enhances ductility of hexagonal-close-packed (hcp) magnesium (Mg). However, the atomistic underpinning of Li addition on individual deformation mechanisms remain unclear and is the focus of the present work. We compared the deformation mechanisms in nanocrystalline (NC) and single crystal simulation systems of pure Mg and Mg-Li hcp alloys. Five deformation modes are observed in the pure NC Mg with randomly oriented grains- one basal {0001} (11 (2) over bar0), one pyramidal type-I {10 (1) over bar1} (11 (2) over bar3), and three twinning slip systems {10 (1) over bar2} (10 (1) over bar1), {10 (1) over bar3} (30 (3) over bar2), and {10 (1) over bar1} (10 (1) over bar2). Distributing 10 at.% Li randomly to this NC Mg decreased its compressive yield strength by 14.5%. This also increases the ductility by activating non-basal deformation modes and by reducing the plastic anisotropy. We benchmarked these results by comparing the effect of Li addition on these deformation modes in Mg single crystals. Finally, we present a formability parameter (F-P) model based on unstable stacking fault energy, twin fault energy, and nucleation stress for dislocations (tau(NS)) Quantifying the changes in F-p values for the Mg-Li alloys with respect to pure Mg in single crystal simulations explain the decrease in compressive yield strength and change in deformation mechanisms with Li additions. A sensitivity analysis study, comparing our CD-EAM results with a MEAM potential, shows that the effects of Li on the single deformation mechanisms are potential independent. Lastly, while results for Mg-10 at.% Li random alloy are presented here, similar conclusions can be drawn for other compositions of this hcp Mg-Li alloy. (C) 2016 Elsevier B.V. All rights reserved. C1 [Karewar, S.] Delft Univ Technol, Dept Mat Sci & Engn, Delft, Netherlands. [Gupta, N.; Srinivasan, S. G.] Univ North Texas, Dept Mat Sci & Engn, Denton, TX 76203 USA. [Groh, S.] Univ Basel, Dept Biomed Engn, Basel, Switzerland. [Martinez, E.; Caro, A.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM USA. RP Srinivasan, SG (reprint author), Univ North Texas, Dept Mat Sci & Engn, Denton, TX 76203 USA. EM srinivasan.srivilliputhur@unt.edu OI Martinez Saez, Enrique/0000-0002-2690-2622 FU National Science Foundation [0846444]; UNT's Talon2 computing cluster; MIRACLE Project at the University of Basel - Werner Siemens Foundation, Zug/Switzerland; US Department of Energy (DOE) through the LANL/LDRD Program FX SVK and SGS acknowledge National Science Foundation Grant 0846444 and UNT's Talon2 computing cluster. We acknowledge useful discussions with Dr. L. Capolungo (GTL, France), Dr. J. Wang (LANL), Dr. I. Beyerlein (LANL), Dr. C. Tome (LANL), and Dr. M.I. Baskes (LANL). SG aknowledges the support of the MIRACLE Project at the University of Basel funded by the Werner Siemens Foundation, Zug/Switzerland. EM gratefully acknowledges the support of the US Department of Energy (DOE) through the LANL/LDRD Program for this work. NR 53 TC 0 Z9 0 U1 21 U2 21 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0256 EI 1879-0801 J9 COMP MATER SCI JI Comput. Mater. Sci. PD JAN PY 2017 VL 126 BP 252 EP 264 DI 10.1016/j.commatsci.2016.09.002 PG 13 WC Materials Science, Multidisciplinary SC Materials Science GA ED7YZ UT WOS:000389089900030 ER PT J AU Moore, AP Deo, C Baskes, MI Okuniewski, MA McDowell, DL AF Moore, A. P. Deo, C. Baskes, M. I. Okuniewski, M. A. McDowell, D. L. TI Understanding the uncertainty of interatomic potentials' parameters and formalism SO COMPUTATIONAL MATERIALS SCIENCE LA English DT Article DE Uncertainty; Sensitivity analyses; Atomistic modeling; bcc metals; MEAM potential ID EMBEDDED-ATOM-METHOD; AB-INITIO; METALS; IMPURITIES; SYSTEMS; PART AB A sensitivity analysis of the modified embedded atom method (MEAM) potential for body-centered-cubic uranium and zirconium was performed in order to examine and understand the uncertainty in the parameters and formalism of the interatomic potential. The sensitivity analysis was conducted using one-at-a-time (OAT) sampling of the parameters and how they affected the ground state, thermal, and alloy structural and thermodynamic properties. The performed analysis was able to uncover the properties that can be easily varied or adjusted like the lattice constant, and the properties that had little variance like the heat capacity. The observed analysis on the ground state properties was found to correspond well with previously published results, after which the thermal and alloy properties were examined. A new method of categorizing changes in the alloy properties was developed that allows for the discrimination of bonding behaviors, determining if the strength of the bonding between atoms changed or if the manner in which they were bonded together changed. (C) 2016 Elsevier B.V. All rights reserved. C1 [Moore, A. P.; Deo, C.] Georgia Inst Technol, Nucl & Radiol Engn Program, George W Woodruff Sch Mech Engn, 770 State St, Atlanta, GA 30332 USA. [Moore, A. P.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Baskes, M. I.] Mississippi State Univ, 105 Lee Blvd, Mississippi State, MS 39762 USA. [Baskes, M. I.] Univ Calif San Diego, 9500 Gilman Dr, La Jolla, CA 92093 USA. [Baskes, M. I.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Okuniewski, M. A.] Purdue Univ, 610 Purdue Mall, W Lafayette, IN 47907 USA. [Okuniewski, M. A.] Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. [McDowell, D. L.] Georgia Inst Technol, George W Woodruff Sch Mech Engn, Mech Engn Program, 770 State St, Atlanta, GA 30332 USA. RP Moore, AP (reprint author), Georgia Inst Technol, Nucl & Radiol Engn Program, George W Woodruff Sch Mech Engn, 770 State St, Atlanta, GA 30332 USA. EM amoore31@gatech.edu FU Idaho National Laboratory (INL); National Science Foundation-Domestic Nuclear Detection Office (NSF-DNDO) Academic Research grant; Department of Energy Nuclear Energy University Program (DOE-NEUP) FX Authors acknowledge support from an Idaho National Laboratory (INL), a National Science Foundation-Domestic Nuclear Detection Office (NSF-DNDO) Academic Research grant, and from the Department of Energy Nuclear Energy University Program (DOE-NEUP). NR 44 TC 0 Z9 0 U1 7 U2 7 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0256 EI 1879-0801 J9 COMP MATER SCI JI Comput. Mater. Sci. PD JAN PY 2017 VL 126 BP 308 EP 320 DI 10.1016/j.commatsci.2016.09.041 PG 13 WC Materials Science, Multidisciplinary SC Materials Science GA ED7YZ UT WOS:000389089900036 ER PT J AU Versino, D Brock, JS AF Versino, Daniele Brock, Jerry S. TI Benchmark solution of the dynamic response of a spherical shell at finite strain SO EUROPEAN JOURNAL OF MECHANICS A-SOLIDS LA English DT Article DE Spherical shell; Dynamic analysis; Total Lagrangian; Finite strain; Implicit Runge-Kutta ID DIFFERENTIAL-ALGEBRAIC EQUATIONS; VISCOELASTICITY; EXPANSION; CAVITY AB This paper describes the development of high fidelity solutions for the study of homogeneous (elastic and inelastic) spherical shells subject to dynamic loading and undergoing finite deformations. The goal of the activity is to provide high accuracy results that can be used as benchmark solutions for the verification of computational physics codes. The equilibrium equations for the geometrically non-linear problem are solved through mode expansion of the displacement field and the boundary conditions are enforced in a strong form. Time integration is performed through high-order implicit Runge-Kutta schemes. Accuracy and convergence of the proposed method are evaluated by means of numerical examples with finite deformations and material non-linearities and inelasticity. (C) 2016 Elsevier Masson SAS. All rights reserved. C1 [Versino, Daniele] Los Alamos Natl Lab, Div Theoret, MS B216, Los Alamos, NM 87545 USA. [Brock, Jerry S.] Los Alamos Natl Lab, Computat Phys, MS T087, Los Alamos, NM 87545 USA. RP Versino, D (reprint author), Los Alamos Natl Lab, Div Theoret, MS B216, Los Alamos, NM 87545 USA. EM daniele.versino@lanl.gov OI versino, daniele/0000-0002-5451-5355 FU Advanced Simulation and Computing (ASC) Program FX The authors gratefully acknowledge the support of this work by the Advanced Simulation and Computing (ASC) Program. NR 27 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0997-7538 EI 1873-7285 J9 EUR J MECH A-SOLID JI Eur. J. Mech. A-Solids PD JAN-FEB PY 2017 VL 61 BP 186 EP 197 DI 10.1016/j.euromechsol.2016.09.012 PG 12 WC Mechanics SC Mechanics GA ED8ED UT WOS:000389103900016 ER PT J AU Arienti, M Sussman, M AF Arienti, Marco Sussman, Mark TI A numerical study of the thermal transient in high-pressure diesel injection SO INTERNATIONAL JOURNAL OF MULTIPHASE FLOW LA English DT Article ID FLUID METHOD; LIQUID JET; SIMULATION; ATOMIZATION; MOMENT; SPRAYS; FLOW AB A study of n-dodecane spray atomization, following the prescribed unseating of the injector's needle tip, is presented for a high-pressure, non-cavitating Bosch Diesel injector ("Spray A", in the Engine Combustion Network denomination). In the simulations discussed here, the internal and external multiphase flows are seamlessly calculated across the injection orifice using an interface-capturing approach for the liquid fuel surface together with an embedded boundary formulation for the injector's walls. Another novelty is the capability to model the compressibility of the liquid and the gas phase while maintaining a sharp interface between the two. This setting makes it possible to directly relate time-dependent spray characteristics to the moving internal geometry of the injector and to the exit thermodynamic state of the fuel. Using the Tait's equation of state calibrated for n-dodecane, we examine the differences in jet atomization between adiabatic and isothermal wall conditions. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Arienti, Marco] Sandia Natl Labs, 7011 East Ave, Livermore, CA 94550 USA. [Sussman, Mark] Florida State Univ, Dept Math, 1017 Acad Way, Tallahassee, FL 32306 USA. RP Arienti, M (reprint author), Sandia Natl Labs, 7011 East Ave, Livermore, CA 94550 USA. EM marient@sandia.gov; sussman@math.fsu.edu FU Sandia National Laboratories' LDRD (Laboratory Directed Research and Development); U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Support by Sandia National Laboratories' LDRD (Laboratory Directed Research and Development) is gratefully acknowledged. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 37 TC 0 Z9 0 U1 3 U2 3 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0301-9322 EI 1879-3533 J9 INT J MULTIPHAS FLOW JI Int. J. Multiph. Flow PD JAN PY 2017 VL 88 BP 205 EP 221 DI 10.1016/j.ijmultiphaseflow.2016.09.017 PG 17 WC Mechanics SC Mechanics GA ED8FB UT WOS:000389106300016 ER PT J AU Mourad, HM Bronkhorst, CA Livescu, V Plohr, JN Cerreta, EK AF Mourad, H. M. Bronkhorst, C. A. Livescu, V. Plohr, J. N. Cerreta, E. K. TI Modeling and simulation framework for dynamic strain localization in elasto-viscoplastic metallic materials subject to large deformations SO INTERNATIONAL JOURNAL OF PLASTICITY LA English DT Article DE Adiabatic shear bands; Elastic-viscoplastic material; Finite strain; Finite elements ID EMBEDDED STRONG DISCONTINUITIES; AUSTENITIC STAINLESS-STEEL; SHEAR-BAND PROPAGATION; FINITE-ELEMENTS; PLASTIC-DEFORMATION; INDUCED MARTENSITE; MICROSTRUCTURAL EVOLUTION; CONSTITUTIVE-EQUATIONS; DISPLACEMENT JUMPS; LOADING CONDITIONS AB This paper describes a theoretical and computational framework for the treatment of adiabatic shear band formation in rate-sensitive polycrystalline metallic materials. From a computational perspective, accurate representation of strain localization behavior has been a long-standing challenge. In addition, the underlying physical mechanisms leading to the localization of plastic deformation are still not fully understood. The proposed framework is built around an enhanced-strain finite element formulation, designed to alleviate numerical pathologies known to arise in localization problems, by allowing a localization band of given finite width (weak discontinuity) to be embedded within individual elements. The mechanical threshold strength (MTS) model is used to represent the temperature and strain rate dependent viscoplastic response of the material. This classical flow stress model employs an internal state variable to quantify the effect of dislocation structure evolution (work hardening and recovery). In light of growing evidence suggesting that the softening effect of dynamic recrystallization may play a significant role, alongside thermal softening, in the process of shear band formation and growth, a simple dynamic recrystallization model is proposed and cast within the context of the MTS model with the aid of the aforementioned internal state variable. An initiation criterion for shear localization in rate and temperature sensitive materials is introduced and used in the present context of high-rate loading, where material rate-dependence is pronounced and substantial temperature increases are achieved due to the dissipative nature of viscoplastic processes. In addition, explicit time integration is adopted to facilitate treatment of the dynamic problems under consideration, where strain rates in excess of 10(4) s(-1) are typically attained. Two series of experiments are conducted on AISI 316L stainless steel, employing the commonly used top-hat sample geometry and the Split-Hopkinson Pressure Bar dynamic test system. Axi-symmetric finite element simulation results are compared to cross-sectional micrographs of recovered samples and experimental load displacement results, in order to examine the performance of the proposed framework and demonstrate its effectiveness in treating the initiation and growth of adiabatic shear banding in dynamically loaded metallic materials. These comparisons demonstrate that thermal softening alone is insufficient to induce shear localization behaviors observed in some materials, such as stainless steel, and support the hypothesis that dynamic recrystallization and/or other softening mechanisms play an essential role in this process. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Mourad, H. M.; Bronkhorst, C. A.; Plohr, J. N.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Livescu, V.; Cerreta, E. K.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. RP Mourad, HM (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM hmourad@lanl.gov OI Bronkhorst, Curt/0000-0002-2709-1964; Mourad, Hashem/0000-0003-2621-3867 FU DoD/DOE Joint Munitions Technology Development Program; NNSA Advanced Simulation and Computing Physics and Engineering Models (ASC-PEM) program; NNSA Science Campaign 2-Dynamic Materials Properties; Laboratory Directed Research and Development (LDRD) program at Los Alamos National Laboratory FX The authors wish to thank Dr. F. L Addessio and Dr. J. F. Bingert for helpful discussions over the course of this work. We also wish to thank E. K. Walker for help with sample preparation. This work was funded by the DoD/DOE Joint Munitions Technology Development Program (Dr. T. A. Mason program manager), the NNSA Advanced Simulation and Computing Physics and Engineering Models (ASC-PEM) program (Dr. D. L Preston project leader, Dr. M. W. Schraad program manager), the NNSA Science Campaign 2-Dynamic Materials Properties (Dr. D. M. Dattelbaum program manager), and the Laboratory Directed Research and Development (LDRD) program at Los Alamos National Laboratory. This support is gratefully acknowledged. NR 81 TC 0 Z9 0 U1 29 U2 29 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0749-6419 EI 1879-2154 J9 INT J PLASTICITY JI Int. J. Plast. PD JAN PY 2017 VL 88 BP 1 EP 26 DI 10.1016/j.ijplas.2016.09.009 PG 26 WC Engineering, Mechanical; Materials Science, Multidisciplinary; Mechanics SC Engineering; Materials Science; Mechanics GA ED8ER UT WOS:000389105300001 ER PT J AU Dong, BX Li, A Strzalka, J Stein, GE Green, PF AF Dong, Ban Xuan Li, Anton Strzalka, Joseph Stein, Gila E. Green, Peter F. TI Molecular organization in MAPLE-deposited conjugated polymer thin films and the implications for carrier transport characteristics SO JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS LA English DT Article DE conjugated polymers; ellipsometry; MAPLE; thin film transistor; X-ray ID PULSED-LASER EVAPORATION; ORGANIC SOLAR-CELLS; CHARGE-TRANSPORT; REGIOREGULAR POLY(3-HEXYLTHIOPHENE); AMORPHOUS-SILICON; HIGH-PERFORMANCE; RIR-MAPLE; TRANSISTORS; MOBILITY; WEIGHT AB The morphological structure of poly(3-hexylthiophene) (P3HT) thin films deposited by both Matrix Assisted Pulsed Laser Evaporation (MAPLE) and solution spin-casting methods are investigated. The MAPLE samples possessed a higher degree of disorder, with random orientations of polymer crystallites along the side-chain stacking, - stacking, and conjugated backbone directions. Moreover, the average molecular orientations and relative degrees of crystallinity of MAPLE-deposited polymer films are insensitive to the chemistries of the substrates onto which they were deposited; this is in stark contrast to the films prepared by the conventional spin-casting technique. Despite the seemingly unfavorable molecular orientations and the highly disordered morphologies, the in-plane charge carrier transport characteristics of the MAPLE samples are comparable to those of spin-cast samples, exhibiting similar transport activation energies (56 vs. 54 meV) to those reported in the literature for high mobility polymers. (c) 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2017, 55, 39-48 C1 [Dong, Ban Xuan; Li, Anton; Green, Peter F.] Univ Michigan, Biointerfaces Inst, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA. [Strzalka, Joseph] Argonne Natl Lab, X Ray Sci Div, Argonne, IL 60439 USA. [Stein, Gila E.] Univ Houston, Dept Chem & Biomol Engn, Houston, TX 77204 USA. [Green, Peter F.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Green, PF (reprint author), Univ Michigan, Biointerfaces Inst, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA.; Green, PF (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM pfgreen@umich.edu FU University of Michigan; Vietnam Education Foundation; National Science Foundation (NSF), Division of Materials Research [DMR-1305749]; National Science Foundation [DMR-1151468]; U.S. DOE [DE-AC02-06CH11357] FX B.X.D acknowledges partial financial support from the University of Michigan and Vietnam Education Foundation. We acknowledge partial support from the National Science Foundation (NSF), Division of Materials Research (DMR-1305749). The authors thank Saeed Ahmadi Vaselabadi from Stein Group for compiling the GIWAXS raw detector images. G.E.S. acknowledges financial support from the National Science Foundation under Grant No. DMR-1151468. Use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) by Argonne National Laboratory, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357. NR 58 TC 0 Z9 0 U1 8 U2 8 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0887-6266 EI 1099-0488 J9 J POLYM SCI POL PHYS JI J. Polym. Sci. Pt. B-Polym. Phys. PD JAN PY 2017 VL 55 IS 1 BP 39 EP 48 DI 10.1002/polb.24237 PG 10 WC Polymer Science SC Polymer Science GA ED1MB UT WOS:000388608500004 ER PT J AU Kannan, AG Samuthirapandian, A Kim, DW AF Kannan, Aravindaraj G. Samuthirapandian, Amaresh Kim, Dong-Won TI Electric double layer capacitors employing nitrogen and sulfur co-doped, hierarchically porous graphene electrodes with synergistically enhanced performance SO JOURNAL OF POWER SOURCES LA English DT Article DE Graphene; Electric double layer capacitor; Co-doping; Cycle performance; Energy storage ID CARBON-BASED SUPERCAPACITORS; ORGANIC ELECTROLYTE; ENERGY-STORAGE; ELECTROCHEMICAL CAPACITORS; OXYGEN REDUCTION; SURFACE-AREA; PHOSPHORUS; OXIDE; CONSTRUCTION; DENSITY AB Hierarchically porous graphene nanosheets co-doped with nitrogen and sulfur are synthesized via a simple hydrothermal method, followed by a pore activation step. Pore architectures are controlled by varying the ratio of chemical activation agents to graphene, and its influence on the capacitive performance is evaluated. The electric double layer capacitor (EDLC) assembled with optimized dual-doped graphene delivers a high specific capacitance of 146.6 F g(-1) at a current density of 0.8 A g(-1), which is higher than that of cells with un-doped and single-heteroatom doped graphene. The EDLC with dual doped graphene electrodes exhibits stable cycling performance with a capacitance retention of 94.5% after 25,000 cycles at a current density of 3.2 A g(-1). Such a good performance can be attributed to synergistic effects due to co-doping of the graphene nanosheets and the presence of hierarchical porous structures. (C) 2016 Elsevier B.V. All rights reserved. C1 [Kannan, Aravindaraj G.; Kim, Dong-Won] Hanyang Univ, Dept Chem Engn, Seoul 04763, South Korea. [Samuthirapandian, Amaresh] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Kim, DW (reprint author), Hanyang Univ, Dept Chem Engn, Seoul 04763, South Korea. EM dongwonkim@hanyang.ac.kr FU Industrial Promotion Program of Economic Cooperation Area of MOTIE/KIAT [R0004005]; National Research Foundation of Korea (NRF) grant - Korea goverment (Ministry of Science, ICT and Future Planning) [2016R1A4A1012224] FX This work was supported by the Industrial Promotion Program of Economic Cooperation Area of MOTIE/KIAT [R0004005] and the National Research Foundation of Korea (NRF) grant funded by the Korea goverment (Ministry of Science, ICT and Future Planning) (No. 2016R1A4A1012224). NR 44 TC 0 Z9 0 U1 69 U2 69 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD JAN 1 PY 2017 VL 337 BP 65 EP 72 DI 10.1016/j.jpowsour.2016.10.109 PG 8 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA ED8CI UT WOS:000389099100008 ER PT J AU Papandrew, AB Elgammal, RA Tian, M Tennyson, WD Rouleau, CM Puretzky, AA Veith, GM Geohegan, DB Zawodzinski, TA AF Papandrew, Alexander B. Elgammal, Ramez A. Tian, Mengkun Tennyson, Wesley D. Rouleau, Christopher M. Puretzky, Alexander A. Veith, Gabriel M. Geohegan, David B. Zawodzinski, Thomas A. TI Nanostructured carbon electrocatalyst supports for intermediate temperature fuel cells: Single-walled versus multi-walled structures SO JOURNAL OF POWER SOURCES LA English DT Article DE CsH2PO4; Carbon nanotubes; Carbon nanohorns; Fuel cells ID PHOSPHORIC-ACID; HYDROGEN OXIDATION; LASER VAPORIZATION; CATALYST SUPPORT; NANOTUBES; CORROSION; ELECTROLYTE; NANOHORNS; CATHODES; BEHAVIOR AB It is unknown if nanostructured carbons possess the requisite electrochemical stability to be used as catalyst supports in the cathode of intermediate-temperature solid acid fuel cells (SAFCs) based on the CsH2PO4 electrolyte. To investigate this application, single-walled carbon nanohorns (SWNHs) and multi walled carbon nanotubes (MWNT5) were used as supports for Pt catalysts in SAFCs operating at 250 degrees C. SWNH-based cathodes display greater maximum activity than their MWNT-based counterparts at a cell voltage of 0.8 V, but are unstable in the SAFC cathode as a consequence of electrochemical carbon corrosion. MWNT-based cells are resistant to this effect and capable of operation for at least 160 h at 0.6 V and 250 degrees C. Cells fabricated with nanostructured carbon supports are more active (52 mA cm(-1) vs. 28 mA cm(-1) at 0.8 V) than state-of-the-art carbon-free formulations while simultaneously displaying enhanced Pt utilization (40 mA mg(pt)(-1) vs. 16 mA mg(pt)(-1) at 0.8 V). These results suggest that MWNTs are a viable support material for developing stable, high-performance, low-cost air electrodes for solid-state electrochemical devices operating above 230 degrees C. (C) 2016 Elsevier B.V. All rights reserved. C1 [Papandrew, Alexander B.; Elgammal, Ramez A.; Tian, Mengkun; Zawodzinski, Thomas A.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [Tennyson, Wesley D.; Veith, Gabriel M.; Zawodzinski, Thomas A.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Rouleau, Christopher M.; Puretzky, Alexander A.; Geohegan, David B.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Papandrew, AB (reprint author), Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. EM apapandrew@utk.edu OI tian, mengkun/0000-0003-2790-7799; Tennyson, Wesley/0000-0002-4355-3639 FU ARPA-E [DE-AR0000499] FX This work is supported by ARPA-E under Cooperative Agreement Number DE-AR0000499. SWNH synthesis and Raman spectroscopy were conducted at the Center for Nanophase Materials Sciences, a Department of Energy Office of Science User Facility. We thank Beth Armstrong for assistance with surface area measurements. NR 51 TC 0 Z9 0 U1 19 U2 19 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD JAN 1 PY 2017 VL 337 BP 145 EP 151 DI 10.1016/j.jpowsour.2016.10.093 PG 7 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA ED8CI UT WOS:000389099100018 ER PT J AU Schmalzer, AM Cady, CM Geller, D Ortiz-Acosta, D Zocco, AT Stull, J Labouriau, A AF Schmalzer, Andrew M. Cady, Carl M. Geller, Drew Ortiz-Acosta, Denisse Zocco, Adam T. Stull, Jamie Labouriau, Andrea TI Gamma radiation effects on siloxane-based additive manufactured structures SO RADIATION PHYSICS AND CHEMISTRY LA English DT Article DE Radiolysis; DON resin; Additive manufacturing; Polysiloxanes ID THERMAL-DEGRADATION; POLY(DIMETHYL SILOXANE); IRRADIATED POLYDIMETHYLSILOXANES; CROSS-LINKING; RUBBER; POLYSILOXANES; NETWORKS; PHENYL; CRYSTALLIZATION; ELASTICITY AB Siloxane-basedadditive manufactured structures prepared by the direct ink write (DIW) technology were exposed to ionizing irradiation in order to gauge radiolysis effects on structure-property relationships. These well-defined 3-D structures were subjected to moderate doses of gamma irradiation in an inert atmosphere and characterized by a suite of experimental methods. Changes in thermal, chemical, microstructure, and mechanical properties were evaluated by DSC, TGA, FT-IR, mass spectroscopy, EPR, solvent swelling, SEM, and uniaxial compressive load techniques. Our results demonstrated that 3-D structures made from aromatic-free siloxane resins exhibited hardening after being exposed to gamma radiation. This effect was accompanied by gas evolution, decreasing in crystallization levels, decreasing in solvent swelling and damage to the microstructure. Furthermore, long-lived radiation-induced radicals were not detected by EPR methods. Our results are consistent with cross-link formation being the dominant degradation mechanism over chain scission reactions. On the other hand, 3-D structures made from high phenyl content siloxane resins showed little radiation damage as evidenced by low off gassing. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Schmalzer, Andrew M.; Cady, Carl M.; Geller, Drew; Ortiz-Acosta, Denisse; Zocco, Adam T.; Stull, Jamie; Labouriau, Andrea] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Labouriau, A (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM andrea@lanl.gov OI Geller, Drew/0000-0001-8046-8495; Labouriau, Andrea/0000-0001-8033-9132 FU Dynamic Materials Properties campaign under the US Department of Energy's National Nuclear Security Administration [DE-AC52-06NA25396]; Enhanced Surveillance campaign under the US Department of Energy's National Nuclear Security Administration [DE-AC52-06NA25396] FX Tom Robinson and Stephanie Schulze from the National Security Campus in Kansas City, MO are thanked for providing the SE1700 AM pads. Don Hanson and Maryla Wasiolek from Sandia National Laboratory in Albuquerque, NM are thanked for their help with exposing the samples to gamma irradiation. We thank the Dynamic Materials Properties and the Enhanced Surveillance campaigns for proving financial support, under the US Department of Energy's National Nuclear Security Administration contract DE-AC52-06NA25396. NR 33 TC 0 Z9 0 U1 9 U2 9 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0969-806X J9 RADIAT PHYS CHEM JI Radiat. Phys. Chem. PD JAN PY 2017 VL 130 BP 103 EP 111 DI 10.1016/j.radphyschem.2016.07.020 PG 9 WC Chemistry, Physical; Nuclear Science & Technology; Physics, Atomic, Molecular & Chemical SC Chemistry; Nuclear Science & Technology; Physics GA ED3VS UT WOS:000388777200016 ER PT J AU Oerter, EJ Perelet, A Pardyjak, E Bowen, G AF Oerter, Erik J. Perelet, Alexei Pardyjak, Eric Bowen, Gabriel TI Membrane inlet laser spectroscopy to measure H and O stable isotope compositions of soil and sediment pore water with high sample throughput SO RAPID COMMUNICATIONS IN MASS SPECTROMETRY LA English DT Article ID VACUUM EXTRACTION; PLANT WATER; EQUILIBRATION; SPECTROMETRY; DELTA-O-18; HYDROGEN; OXYGEN; O-18; PRECIPITATION; CLIMATE AB RATIONALE: The fast and accurate measurement of H and O stable isotope compositions (delta H-2 and delta O-18 values) of soil and sediment pore water remains an impediment to scaling-up the application of these isotopes in soil and vadose hydrology. Here we describe a method and its calibration to measuring soil and sediment pore water delta H-2 and delta O-18 values using a water vapor-permeable probe coupled to an isotope ratio infrared spectroscopy analyzer. METHODS: We compare the water vapor probe method with a vapor direct equilibration method, and vacuum extraction with liquid water analysis. At a series of four study sites in a managed desert agroecosystem in the eastern Great Basin of North America, we use the water vapor probe to measure soil depth profiles of delta H-2 and delta O-18 values. RESULTS: We demonstrate the accuracy of the method to be equivalent to direct headspace equilibration and vacuum extraction techniques, with increased ease of use in its application, and with analysis throughput rates greater than 7 h(-1). The soil depth H and O stable isotope profiles show that soil properties such as contrasting soil texture and pedogenic soil horizons control the shape of the isotope profiles, which are reflective of local evaporation conditions within the soils. CONCLUSIONS: We conclude that this water vapor probe method has potential to yield large numbers of H and O stable isotope analyses of soil and sediment waters within shorter timeframes and with increased ease than with currently existing methods. Copyright (C) 2016 John Wiley & Sons, Ltd. C1 [Oerter, Erik J.; Bowen, Gabriel] Univ Utah, Dept Geol & Geophys, 115 South 1460 East, Salt Lake City, UT 84112 USA. [Perelet, Alexei; Pardyjak, Eric] Univ Utah, Dept Mech Engn, 100 South 1495 East, Salt Lake City, UT 84112 USA. [Oerter, Erik J.; Pardyjak, Eric; Bowen, Gabriel] Univ Utah, Global Change & Sustainabil Ctr, 257 South 1400 East, Salt Lake City, UT 84112 USA. [Oerter, Erik J.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. RP Oerter, EJ (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM erikjoerter@gmail.com OI Oerter, Erik/0000-0001-8816-1754 FU NSF EPSCoR grant [IIA 1208732] FX We gratefully appreciate the access provided by Charles Gilmore to his property. This paper was improved by the comments of several anonymous reviewers. All data is publicly available on line from the iUTAH Modeling and Data Federation at data.iutahepscor.org/mdf. This research was supported by NSF EPSCoR grant IIA 1208732 awarded to Utah State University as part of the State of Utah Research Infrastructure Improvement Award. NR 45 TC 0 Z9 0 U1 14 U2 14 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0951-4198 EI 1097-0231 J9 RAPID COMMUN MASS SP JI Rapid Commun. Mass Spectrom. PD JAN PY 2017 VL 31 IS 1 BP 75 EP 84 DI 10.1002/rcm.7768 PG 10 WC Biochemical Research Methods; Chemistry, Analytical; Spectroscopy SC Biochemistry & Molecular Biology; Chemistry; Spectroscopy GA ED1JK UT WOS:000388601300014 PM 27766702 ER PT J AU Nitzsche, KN Kalettka, T Premke, K Lischeid, G Gessler, A Kayler, ZE AF Nitzsche, Kai Nils Kalettka, Thomas Premke, Katrin Lischeid, Gunnar Gessler, Arthur Kayler, Zachary Eric TI Land-use and hydroperiod affect kettle hole sediment carbon and nitrogen biogeochemistry SO SCIENCE OF THE TOTAL ENVIRONMENT LA English DT Article DE Depressional wetlands; Wet-dry cycles; Biogeochemical transformations; Stable isotopes; Evaporation; landscape functioning ID ORGANIC-MATTER; ISOTOPE COMPOSITION; NORTHEAST GERMANY; WATER-BALANCE; C/N RATIOS; LAKE; LANDSCAPE; WETLAND; PRESERVATION; EVAPORATION AB Kettle holes are glaciofluvially created depressional wetlands that collect organic matter (OM) and nutrients from their surrounding catchment. Kettle holes mostly undergo pronounced wet-dry cycles. Fluctuations in water table, land-use, and management can affect sediment biogeochemical transformations and perhaps threaten the carbon stocks of these unique ecosystems. We investigated sediment and water of 51 kettle holes in NE Germany that differ in hydroperiod (i.e. the duration of the wet period of a kettle hole) and land-use. Our objectives were 1) to test if hydroperiod and land management were imprinted on the isotopic values (delta C-13, delta N-15) and C:N ratios of the sediment OM, and 2) to characterize water loss dynamics and kettle hole-groundwater connectivity by measuring the stable 6150 and BD isotope values of kettle hole water over several years. We found the uppermost sediment layer reflected recent OM inputs and short-term processes in the catchment, including land-use and management effects. Deeper sediments recorded the degree to which OM is processed within the kettle hole related to the hydroperiod. We see clear indications for the effects of wet-dry cycles for all kettle holes, which can lead to the encroachment of terrestrial plants. We found that the magnitude of evaporation depended on the year, season, and land-use type, that kettle holes are temporarily coupled to shallow ground water, and, as such, kettle holes are described best as partially-closed to open systems. (C) 2016 Elsevier B.V. All rights reserved. C1 [Nitzsche, Kai Nils; Premke, Katrin; Gessler, Arthur; Kayler, Zachary Eric] Leibniz Ctr Agr Landscape Res ZALF, Inst Landscape Biogeochem, Eberswalder Str 84, D-15374 Muencheberg, Germany. [Kalettka, Thomas; Lischeid, Gunnar] Leibniz Ctr Agr Landscape Res ZALF, Inst Landscape Hydrol, Eberswalder Str 84, D-15374 Muencheberg, Germany. [Premke, Katrin] Leibniz Inst Freshwater Ecol & Inland Fisheries, Chem Analyt & Biogeochem, Mueggelseedamm 310, D-12587 Berlin, Germany. [Lischeid, Gunnar] Univ Potsdam, Inst Earth & Environm Sci, Karl Liebknecht Str 24-25, D-14476 Potsdam, Germany. [Gessler, Arthur] Swiss Fed Inst Forest Snow & Landscape Res WSL, Zuercherstr 111, CH-8903 Birmensdorf, Switzerland. [Gessler, Arthur; Kayler, Zachary Eric] Berlin Brandenburg Inst Adv Biodivers Res BBIB, D-14195 Berlin, Germany. [Kayler, Zachary Eric] USDA Forest Serv, Northern Res Stn, Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Nitzsche, KN; Kayler, ZE (reprint author), Leibniz Ctr Agr Landscape Res ZALF, Inst Landscape Biogeochem, Eberswalder Str 84, D-15374 Muencheberg, Germany.; Kayler, ZE (reprint author), USDA Forest Serv, Northern Res Stn, Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM kai.nitzsche@zalf.de; tkalettka@zalf.de; premke@igb-berlin.de; gessler@wsl.ch; zkayler@fs.fed.us RI Gessler, Arthur/C-7121-2008 OI Gessler, Arthur/0000-0002-1910-9589 FU Pact for Innovation and Research of the Gottfried Wilhelm Leibniz Association (project LandScales - 'Connecting processes and structures driving landscape carbon dynamics over scales') FX We thank the staff of the AgroScapeLab Qillow, Dedelow, for the logistical support and Frau Remus and Thomas Wagner for their help with the sample preparation. We kindly thank the LandScales team, especially Dr. Andreas Kleeberg, for their support and discussions. This research was funded through the Pact for Innovation and Research of the Gottfried Wilhelm Leibniz Association (project LandScales - 'Connecting processes and structures driving landscape carbon dynamics over scales'). NR 59 TC 0 Z9 0 U1 25 U2 25 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0048-9697 EI 1879-1026 J9 SCI TOTAL ENVIRON JI Sci. Total Environ. PD JAN 1 PY 2017 VL 574 BP 46 EP 56 DI 10.1016/jscitotenv.2016.09.003 PG 11 WC Environmental Sciences SC Environmental Sciences & Ecology GA ED7ZA UT WOS:000389090100005 PM 27623526 ER PT J AU Huang, L Ernstoff, A Fantke, P Csiszar, SA Jolliet, O AF Huang, Lei Ernstoff, Alexi Fantke, Peter Csiszar, Susan A. Jolliet, Olivier TI A review of models for near-field exposure pathways of chemicals in consumer products SO SCIENCE OF THE TOTAL ENVIRONMENT LA English DT Review DE Human exposure models; High-throughput risk screening; Life cycle impact assessment; Mass transfer fractions; Consumer products; Indoor environment ID SEMIVOLATILE ORGANIC-COMPOUNDS; DRY BUILDING-MATERIALS; MASS-TRANSFER MODEL; NONDIETARY INGESTION EXPOSURE; PREDICTING SKIN PERMEABILITY; POLYVINYL-CHLORIDE PRODUCTS; CYCLE IMPACT ASSESSMENT; PERSONAL CARE PRODUCTS; AIR-POLLUTANT EXPOSURE; IN-VITRO BIOACTIVITY AB Exposure to chemicals in consumer products has been gaining increasing attention, with multiple studies showing that near-field exposures from products is high compared to far-field exposures. Regarding the numerous chemical-product combinations, there is a need for an overarching review of models able to quantify the multiple transfers of chemicals from products used near-field to humans. The present review therefore aims at an in-depth overview of modeling approaches for near-field chemical release and human exposure pathways associated with consumer products. It focuses on lower-tier, mechanistic models suitable for life cycle assessments (LCA), chemical alternative assessment (CAA) and high-throughput screening risk assessment (HTS). Chemicals in a product enter the near-field via a defined "compartment of entry", are transformed or transferred to adjacent compartments, and eventually end in a "human receptor compartment". We first focus on models of physical mass transfers from the product to 'near-field' compartments. For transfers of chemicals from article interior, adequate modeling of in-article diffusion and of partitioning between article surface and air/skin/food is key. Modeling volatilization and subsequent transfer to the outdoor is crucial for transfers of chemicals used in the inner space of appliances, on object surfaces or directly emitted to indoor air. For transfers from skin surface, models need to reflect the competition between dermal permeation, volatilization and fraction washed-off. We then focus on transfers from the 'near-field' to 'human' compartments, defined as respiratory tract, gastrointestinal tract and epidermis, for which good estimates of air concentrations, non-dietary ingestion parameters and skin permeation are essential, respectively. We critically characterize for each exposure pathway the ability of models to estimate near-field transfers and to best inform LCA, CAA and HTS, summarizing the main characteristics of the potentially best-suited models. This review identifies large knowledge gaps for several near-field pathways and suggests research needs and future directions. (C) 2016 Elsevier B.V. All rights reserved. C1 [Huang, Lei; Jolliet, Olivier] Univ Michigan, Sch Publ Hlth, Environm Hlth Sci & Risk Sci Ctr, Ann Arbor, MI 48109 USA. [Ernstoff, Alexi; Fantke, Peter] Tech Univ Denmark, Quantitat Sustainabil Assessment Div, Dept Engn Management, DK-2808 Lyngby, Denmark. [Csiszar, Susan A.] US EPA, Oak Ridge Inst Sci & Educ Res Participant, Natl Risk Management Res Lab, Cincinnati, OH 45268 USA. RP Huang, L (reprint author), Univ Michigan, Sch Publ Hlth, Environm Hlth Sci & Risk Sci Ctr, Ann Arbor, MI 48109 USA. EM huanglei@umich.edu OI Fantke, Peter/0000-0001-7148-6982; Ernstoff, Alexi/0000-0002-1114-6596 FU US EPA [EP-14-C-000115]; Marie Curie project Quan-Tox - European Commission under the Seventh Framework Programme [631910]; U.S. Department of Energy [DW-89-92298301]; U.S. Environmental Protection Agency [DW-89-92298301] FX Funding for this research was provided by US EPA contract EP-14-C-000115 on Development of Modular Risk Pathway Descriptions for Life Cycle Assessment and by the Marie Curie project Quan-Tox (grant agreement no. 631910) funded by the European Commission under the Seventh Framework Programme. This research was supported in part by an appointment of S. Csiszar to the Postdoctoral Research Program at the National Risk Management Research Laboratory, U.S. EPA administered by the Oak Ridge Institute for Science and Education through Interagency Agreement No. DW-89-92298301 between the U.S. Department of Energy and the U.S. Environmental Protection Agency. NR 182 TC 1 Z9 1 U1 19 U2 19 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0048-9697 EI 1879-1026 J9 SCI TOTAL ENVIRON JI Sci. Total Environ. PD JAN 1 PY 2017 VL 574 BP 1182 EP 1208 DI 10.1016/j.scitotenv.2016.06.118 PG 27 WC Environmental Sciences SC Environmental Sciences & Ecology GA ED7ZA UT WOS:000389090100110 PM 27644856 ER PT J AU Bhattacharya, S Charonko, JJ Vlachos, PP AF Bhattacharya, Sayantan Charonko, John J. Vlachos, Pavlos P. TI Stereo-particle image velocimetry uncertainty quantification SO MEASUREMENT SCIENCE AND TECHNOLOGY LA English DT Article DE particle image velocimetry; PIV; stereo-PIV; uncertainty ID SPATIAL-RESOLUTION; SELF-CALIBRATION; WIND-TUNNEL; PIV; ACCURACY AB Particle image velocimetry (PIV) measurements are subject to multiple elemental error sources and thus estimating overall measurement uncertainty is challenging. Recent advances have led to a posteriori uncertainty estimation methods for planar two-component PIV. However, no complete methodology exists for uncertainty quantification in stereo PIV. In the current work, a comprehensive framework is presented to quantify the uncertainty stemming from stereo registration error and combine it with the underlying planar velocity uncertainties. The disparity in particle locations of the dewarped images is used to estimate the positional uncertainty of the world coordinate system, which is then propagated to the uncertainty in the calibration mapping function coefficients. Next, the calibration uncertainty is combined with the planar uncertainty fields of the individual cameras through an uncertainty propagation equation and uncertainty estimates are obtained for all three velocity components. The methodology was tested with synthetic stereo PIV data for different light sheet thicknesses, with and without registration error, and also validated with an experimental vortex ring case from 2014 PIV challenge. Thorough sensitivity analysis was performed to assess the relative impact of the various parameters to the overall uncertainty. The results suggest that in absence of any disparity, the stereo PIV uncertainty prediction method is more sensitive to the planar uncertainty estimates than to the angle uncertainty, although the latter is not negligible for non-zero disparity. Overall the presented uncertainty quantification framework showed excellent agreement between the error and uncertainty RMS values for both the synthetic and the experimental data and demonstrated reliable uncertainty prediction coverage. This stereo PIV uncertainty quantification framework provides the first comprehensive treatment on the subject and potentially lays foundations applicable to volumetric PIV measurements. C1 [Bhattacharya, Sayantan; Vlachos, Pavlos P.] Purdue Univ, Sch Mech Engn, W Lafayette, IN 47907 USA. [Charonko, John J.] Los Alamos Natl Lab, Div Phys, Los Alamos, NM USA. RP Vlachos, PP (reprint author), Purdue Univ, Sch Mech Engn, W Lafayette, IN 47907 USA. EM pvlachos@purdue.edu OI Charonko, John/0000-0002-0396-9672 FU National Science Foundation [PoLS-1205642, CBET-1336038, IDBR-1152304] FX This research was partially supported by the National Science Foundation (PoLS-1205642, CBET-1336038, and IDBR-1152304). NR 28 TC 0 Z9 0 U1 7 U2 7 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0957-0233 EI 1361-6501 J9 MEAS SCI TECHNOL JI Meas. Sci. Technol. PD JAN PY 2017 VL 28 IS 1 AR 015301 DI 10.1088/1361-6501/28/1/015301 PG 17 WC Engineering, Multidisciplinary; Instruments & Instrumentation SC Engineering; Instruments & Instrumentation GA ED1AC UT WOS:000388574800025 ER PT J AU Zhong, C Han, J Borowsky, A Parvin, B Wang, YF Chang, H AF Zhong, Cheng Han, Ju Borowsky, Alexander Parvin, Bahram Wang, Yunfu Chang, Hang TI When machine vision meets histology: A comparative evaluation of model architecture for classification of histology sections SO MEDICAL IMAGE ANALYSIS LA English DT Article DE Computational histopathology; Classification; Unsupervised feature learning; Sparse feature encoder ID MULTIPLEXED IMMUNOHISTOCHEMISTRY; DIMENSIONALITY REDUCTION; LAPLACIAN EIGENMAPS; OBJECT RECOGNITION; CANCER PATIENTS; BREAST-CANCER; TUMOR-STROMA; MULTIFORME; VALIDATION AB Classification of histology sections in large cohorts, in terms of distinct regions of microanatomy (e.g., stromal) and histopathology (e.g., tumor, necrosis), enables the quantification of tumor composition, and the construction of predictive models of genomics and clinical outcome. To tackle the large technical variations and biological heterogeneities, which are intrinsic in large cohorts, emerging systems utilize either prior knowledge from pathologists or unsupervised feature learning for invariant representation of the underlying properties in the data. However, to a large degree, the architecture for tissue histology classification remains unexplored and requires urgent systematical investigation. This paper is the first attempt to provide insights into three fundamental questions in tissue histology classification: I. Is unsupervised feature learning preferable to human engineered features? II. Does cellular saliency help? III. Does the sparse feature encoder contribute to recognition? We show that (a) in I, both Cellular Morphometric Feature and features from unsupervised feature learning lead to superior performance when compared to SIFT and [Color, Texture]; (b) in II, cellular saliency incorporation impairs the performance for systems built upon pixel-/patch-level features; and (c) in III, the effect of the sparse feature encoder is correlated with the robustness of features, and the performance can be consistently improved by the multi-stage extension of systems built upon both Cellular Morphmetric Feature and features from unsupervised feature learning. These insights are validated with two cohorts of Glioblastoma Multiforme (GBM) and Kidney Clear Cell Carcinoma (KIRC). (C) 2016 Elsevier B.V. All rights reserved. C1 [Zhong, Cheng; Han, Ju; Wang, Yunfu; Chang, Hang] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Parvin, Bahram] Univ Nevada, Dept Elect & Biomed Engn, Reno, NV 89557 USA. [Borowsky, Alexander] Univ Calif Davis, Ctr Comparat Med, Davis, CA 95616 USA. [Wang, Yunfu] Hubei Univ Med, Dept Neurol, Taihe Hosp, Shiyan, Hubei, Peoples R China. RP Chang, H (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.; Wang, YF (reprint author), Hubei Univ Med, Dept Neurol, Taihe Hosp, Shiyan, Hubei, Peoples R China. EM hchang@lbl.gov FU NIH at Lawrence Berkeley National Laboratory [R01 CA184476] FX This work was supported by NIH R01 CA184476 (H.C) carried out at Lawrence Berkeley National Laboratory. NR 50 TC 0 Z9 0 U1 10 U2 10 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1361-8415 EI 1361-8423 J9 MED IMAGE ANAL JI Med. Image Anal. PD JAN PY 2017 VL 35 BP 530 EP 543 DI 10.1016/j.media.2016.08.010 PG 14 WC Computer Science, Artificial Intelligence; Computer Science, Interdisciplinary Applications; Engineering, Biomedical; Radiology, Nuclear Medicine & Medical Imaging SC Computer Science; Engineering; Radiology, Nuclear Medicine & Medical Imaging GA EC6LT UT WOS:000388248300038 PM 27644083 ER PT J AU Bonfiglio, D Veranda, M Cappello, S Chacon, L Escande, DF AF Bonfiglio, D. Veranda, M. Cappello, S. Chacon, L. Escande, D. F. TI Sawtooth mitigation in 3D MHD tokamak modelling with applied magnetic perturbations SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE helical self-organization; applied magnetic perturbations; nonlinear 3D MHD modelling ID REVERSED-FIELD PINCH; INTERNAL KINK MODES; DIII-D PLASMAS; SINGLE HELICITY; STABILITY; AMPLIFICATION; MECHANISM; WALL; SIMULATION; PARADIGM AB The effect of magnetic perturbations (MPs) on the sawtoothing dynamics of the internal kink mode in the tokamak is discussed in the framework of nonlinear 3D MHD modelling. Numerical simulations are performed with the pixie3d code (Chacon 2008 Phys. Plasmas 15 056103) based on a D-shaped configuration in toroidal geometry. MPs are applied as produced by two sets of coils distributed along the toroidal direction, one set located above and the other set below the outboard midplane, like in experimental devices such as DIII-D and ASDEX Upgrade. The capability of n = 1 MPs to affect quasi-periodic sawteeth is shown to depend on the toroidal phase difference Delta phi between the perturbations produced by the two sets of coils. In particular, sawtooth mitigation is obtained for the Delta phi = pi phasing, whereas no significant effect is observed for Delta phi = 0. Numerical findings are explained by the interplay between different poloidal harmonics in the spectrum of applied MPs, and appear to be consistent with experiments performed in the DIII-D device. Sawtooth mitigation and stimulation of self-organized helical states by applied MPs have been previously demonstrated in both circular tokamak and reversed-field pinch (RFP) experiments in the RFX-mod device, and in related 3D MHD modelling. C1 [Bonfiglio, D.; Veranda, M.; Cappello, S.; Escande, D. F.] Univ Padua, Consorzio RFX, CNR, ENEA,INFN,Acciaierie Venete SpA, Corso Stati Uniti 4, I-35127 Padua, Italy. [Chacon, L.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Escande, D. F.] Aix Marseille Univ, CNRS, PIIM, UMR 7345, F-13013 Marseille, France. RP Bonfiglio, D (reprint author), Univ Padua, Consorzio RFX, CNR, ENEA,INFN,Acciaierie Venete SpA, Corso Stati Uniti 4, I-35127 Padua, Italy. EM daniele.bonfiglio@igi.cnr.it RI Cappello, Susanna/H-9968-2013 OI Cappello, Susanna/0000-0002-2022-1113 FU European Union's Horizon research and innovation programme [633053] FX One of the authors (DB) would like to thank P Piovesan for useful discussions, and D Borgogno, D Grasso and G Rubino for their support in the preparation of the invited talk 'Connections between RFP, Tokamak and Stellarator physics as highlighted in 3D nonlinear MHD modelling' given at the 43rd EPS Conference on Plasma Physics, Leuven, 4-8 July 2016. This work was carried out using the HELIOS super-computer system at Computational Simulation Centre of International Fusion Energy Research Centre (IFERC-CSC), Aomori, Japan, under the Broader Approach collaboration between Euratom and Japan, implemented by Fusion for Energy and JAEA. This project has received funding from the European Union's Horizon 2020 research and innovation programme under grant agreement number 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. NR 78 TC 0 Z9 0 U1 4 U2 4 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD JAN PY 2017 VL 59 IS 1 SI SI AR 014032 DI 10.1088/0741-3335/59/1/014032 PG 10 WC Physics, Fluids & Plasmas SC Physics GA EC0MM UT WOS:000387795200007 ER PT J AU Liao, GQ Li, YT Li, C Liu, H Zhang, YH Jiang, WM Yuan, XH Nilsen, J Ozaki, T Wang, WM Sheng, ZM Neely, D McKenna, P Zhang, J AF Liao, G. Q. Li, Y. T. Li, C. Liu, H. Zhang, Y. H. Jiang, W. M. Yuan, X. H. Nilsen, J. Ozaki, T. Wang, W. M. Sheng, Z. M. Neely, D. McKenna, P. Zhang, J. TI Intense terahertz radiation from relativistic laser-plasma interactions SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE intense terahertz radiation; laser-plasma interactions; coherent transition radiation; transient current; mode conversion ID TRANSITION RADIATION; SOLID INTERACTIONS; GENERATION; PULSES; ACCELERATION; TARGETS; WAVES AB The development of tabletop intense terahertz (THz) radiation sources is extremely important for THz science and applications. This paper presents our measurements of intense THz radiation from relativistic laser-plasma interactions under different experimental conditions. Several THz generation mechanisms have been proposed and investigated, including coherent transition radiation (CTR) emitted by fast electrons from the target rear surface, transient current radiation at the front of the target, and mode conversion from electron plasma waves (EPWs) to THz waves. The results indicate that relativistic laser plasma is a promising driver of intense THz radiation sources. C1 [Liao, G. Q.; Li, Y. T.; Li, C.; Liu, H.; Zhang, Y. H.; Jiang, W. M.; Wang, W. M.] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. [Liao, G. Q.; Li, Y. T.; Liu, H.; Zhang, Y. H.; Jiang, W. M.] Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100190, Peoples R China. [Liao, G. Q.; Yuan, X. H.; Sheng, Z. M.; Zhang, J.] Shanghai Jiao Tong Univ, Key Lab Laser Plasmas MoE, Shanghai 200240, Peoples R China. [Liao, G. Q.; Yuan, X. H.; Sheng, Z. M.; Zhang, J.] Shanghai Jiao Tong Univ, Dept Phys & Astron, Shanghai 200240, Peoples R China. [Nilsen, J.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94551 USA. [Ozaki, T.] INRS EMT, 1650 Blvd Lionel Boulet, Varennes, PQ J3X 1S2, Canada. [Sheng, Z. M.; McKenna, P.] Univ Strathclyde, Dept Phys, SUPA, Glasgow G4 0NG, Lanark, Scotland. [Neely, D.] STFC Rutherford Appleton Lab, Cent Laser Facil, Didcot OX11 0QX, Oxon, England. [Li, Y. T.; Yuan, X. H.; Wang, W. M.; Sheng, Z. M.; Zhang, J.] Shanghai Jiao Tong Univ, Collaborat Innovat Ctr IFSA CICIFSA, Shanghai 200240, Peoples R China. RP Li, YT (reprint author), Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China.; Li, YT (reprint author), Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100190, Peoples R China.; Li, YT (reprint author), Shanghai Jiao Tong Univ, Collaborat Innovat Ctr IFSA CICIFSA, Shanghai 200240, Peoples R China. EM ytli@iphy.ac.cn RI McKenna, Paul/B-9764-2009; Sheng, Zheng-Ming/H-5371-2012; yuan, xiaohui/O-4622-2015 OI McKenna, Paul/0000-0001-8061-7091; yuan, xiaohui/0000-0001-8924-4682 FU National Basic Research Program of China [2013CBA01501, 2014CB339801]; National Nature Science Foundation of China [11520101003, 11135012, 11375262, 11421064]; US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX We wish to acknowledge the laser facility team at SJTU, LLNL and INRS-EMT for laser operation and technical support. This work is supported by the National Basic Research Program of China (Grants No. 2013CBA01501 and No. 2014CB339801), the National Nature Science Foundation of China (Grants No. 11520101003, No. 11135012, No. 11375262, and No. 11421064). The work of one author (JN) was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 46 TC 0 Z9 0 U1 22 U2 22 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD JAN PY 2017 VL 59 IS 1 SI SI AR 014039 DI 10.1088/0741-3335/59/1/014039 PG 7 WC Physics, Fluids & Plasmas SC Physics GA EC0MM UT WOS:000387795200014 ER PT J AU Piovesan, P Igochine, V Turco, F Ryan, DA Cianciosa, MR Liu, YQ Marrelli, L Terranova, D Wilcox, RS Wingen, A Angioni, C Bock, A Chrystal, C Classen, I Dunne, M Ferraro, NM Fischer, R Gude, A Holcomb, CT Lebschy, A Luce, TC Maraschek, M McDermott, R Odstrcil, T Paz-Soldan, C Reich, M Sertoli, M Suttrop, W Taylor, NZ Weiland, M Willensdorfer, M AF Piovesan, P. Igochine, V. Turco, F. Ryan, D. A. Cianciosa, M. R. Liu, Y. Q. Marrelli, L. Terranova, D. Wilcox, R. S. Wingen, A. Angioni, C. Bock, A. Chrystal, C. Classen, I. Dunne, M. Ferraro, N. M. Fischer, R. Gude, A. Holcomb, C. T. Lebschy, A. Luce, T. C. Maraschek, M. McDermott, R. Odstrcil, T. Paz-Soldan, C. Reich, M. Sertoli, M. Suttrop, W. Taylor, N. Z. Weiland, M. Willensdorfer, M. CA ASDEX Upgrade Team DIII-D Team EUROfusion Mst1 Team TI Impact of ideal MHD stability limits on high-beta hybrid operation SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE hybrid scenario; MHD stability; 3D equilibrium ID CENTRAL MAGNETIC SHEAR; DIII-D; ADVANCED SCENARIOS; ASDEX UPGRADE; TOKAMAK; DISCHARGES; ROTATION; MODES AB The hybrid scenario is a candidate for stationary high-fusion gain tokamak operation in ITER and DEMO. To obtain such performance, the energy confinement and the normalized pressure beta(N) must be maximized, which requires operating near or above ideal MHD no-wall limits. New experimental findings show how these limits can affect hybrid operation. Even if hybrids are mainly limited by tearing modes, proximity to the no-wall limit leads to 3D field amplification that affects plasma profiles, e.g. rotation braking is observed in ASDEX Upgrade throughout the plasma and peaks in the core. As a result, even the small ASDEX Upgrade error fields are amplified and their effects become visible. To quantify such effects, ASDEX Upgrade measured the response to 3D fields applied by 8x2 non-axisymmetric coils as beta(N) approaches the no-wall limit. The full n = 1 response profile and poloidal structure were measured by a suite of diagnostics and compared with linear MHD simulations, revealing a characteristic feature of hybrids: the n = 1 response is due to a global, marginally-stable n = 1 kink characterized by a large m = 1, n = 1 core harmonic due to q(min) being just above 1. A helical core distortion of a few cm forms and affects various core quantities, including plasma rotation, electron and ion temperature, and intrinsic W density. In similar experiments, DIII-D also measured the effect of this helical core on the internal current profile, providing information useful to understanding of the physics of magnetic flux pumping, i.e. anomalous current redistribution by MHD modes that keeps q(min) > 1. Thanks to flux pumping, a broad current profile is maintained in DIII-D even with large on-axis current drive, enabling fully non-inductive operation at high beta(N) up to 3.5-4. C1 [Piovesan, P.; Marrelli, L.; Terranova, D.] Consorzio RFX, Corso Stati Uniti 4, I-35127 Padua, Italy. [Igochine, V.; Angioni, C.; Bock, A.; Dunne, M.; Fischer, R.; Gude, A.; Lebschy, A.; Maraschek, M.; McDermott, R.; Odstrcil, T.; Reich, M.; Sertoli, M.; Suttrop, W.; Weiland, M.; Willensdorfer, M.] Max Planck Inst Plasma Phys, D-85748 Garching, Germany. [Turco, F.] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. [Ryan, D. A.] Univ York, Dept Phys, York YO10 5DD, N Yorkshire, England. [Cianciosa, M. R.; Wingen, A.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Liu, Y. Q.] CCFE, Culham Sci Ctr, Abingdon OX14 3DB, Oxon, England. [Wilcox, R. S.; Chrystal, C.; Taylor, N. Z.] Oak Ridge Associated Univ, POB 117, Oak Ridge, TN 37831 USA. [Classen, I.] DIFFER, Nieuwegein, Netherlands. [Ferraro, N. M.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Holcomb, C. T.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Luce, T. C.; Paz-Soldan, C.] Gen Atom, POB 85608, San Diego, CA 92186 USA. RP Piovesan, P (reprint author), Consorzio RFX, Corso Stati Uniti 4, I-35127 Padua, Italy. EM paolo.piovesan@igi.cnr.it FU Euratom research and training programme [633053]; US DOE [DE-FC02-04ER54698] FX This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. The work has been also supported in part by the US DOE under DE-FC02-04ER54698. NR 61 TC 0 Z9 0 U1 13 U2 13 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD JAN PY 2017 VL 59 IS 1 SI SI AR 014027 DI 10.1088/0741-3335/59/1/014027 PG 13 WC Physics, Fluids & Plasmas SC Physics GA EC0MM UT WOS:000387795200002 ER PT J AU Croft, S Favalli, A AF Croft, S. Favalli, A. TI Incorporating delayed neutrons into the point-model equations routinely used. for neutron coincidence counting in nuclear safeguards SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE Delayed neutrons; Neutron coincidence counting; Point-model equations; Neutron multiplicity counting ID MULTIPLICATION; PLUTONIUM; ISOTOPES; ASSAY AB We extend the familiar Bohnel point-model equations, which are routinely used to interpret neutron coincidence counting rates, by including the contribution of delayed neutrons. After developing the necessary equations we use them to show, by providing some numerical results, what the quantitative impact of neglecting delayed neutrons is across the full range of practical nuclear safeguards applications. The influence of delayed neutrons is predicted to be small for the types of deeply sub-critical assay problems which concern the nuclear safeguards community, smaller than uncertainties arising from other factors. This is most clearly demoristrated by considering the change in the effective (alpha,n)-to-spontaneous fission prompt-neutron ratio that the inclusion of delayed neutrons gives rise to. That the influence of delayed neutrons is small is fortunate, and our results justify the long standing practice of simply neglecting them in the analysis of field measurements. Published by Elsevier Ltd. C1 [Croft, S.] Safeguards & Secur Technol, Nucl Secur & Isotope Technol Div, 1 Bethel Valley Rd,POB 2008,MS-6166, Oak Ridge, TN 37831 USA. [Favalli, A.] Los Alamos Natl Lab, Nonproliferat & Nucl Engn Div, Safeguards Sci & Technol Grp, MS E540, Los Alamos, NM 87545 USA. RP Croft, S (reprint author), Safeguards & Secur Technol, Nucl Secur & Isotope Technol Div, 1 Bethel Valley Rd,POB 2008,MS-6166, Oak Ridge, TN 37831 USA. EM crofts@ornl.gov; afavalli@lanl.gov FU U.S. Department of Energy (DOE), National Nuclear Security Administration (NNSA), Office of Nonproliferation Research and Development [NA-22] FX This work was sponsored by the U.S. Department of Energy (DOE), National Nuclear Security Administration (NNSA), Office of Nonproliferation Research and Development (NA-22). We thank Dr. Peter Santi, Los Alamos National Laboratory, and Prof. Imre Pazsit, Chalmers University of Technology, for encouragement and valuable discussions. NR 25 TC 0 Z9 0 U1 4 U2 4 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD JAN PY 2017 VL 99 BP 36 EP 39 DI 10.1016/j.anucene.2016.08.012 PG 4 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EC3UU UT WOS:000388053100005 ER PT J AU Brown, NR Wysocki, AJ Terrani, KA Xu, KG Wachs, DM AF Brown, Nicholas R. Wysocki, Aaron J. Terrani, Kurt A. Xu, Kevin G. Wachs, Daniel M. TI The potential impact of enhanced accident tolerant cladding materials on reactivity initiated accidents in light water reactors SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE Transient testing; Nodal kinetics; Reactivity initiated accident; Fuel thermal expansion; Accident tolerant cladding ID FUELS; PERFORMANCE; OXIDATION; URANIUM; STATE; PWR AB Advanced cladding materials with potentially enhanced accident tolerance will yield different light water reactor performance and safety characteristics" than the present zirconium-based cladding alloys. These differences are due to cladding material properties, reactor physics, and thermal hydraulics characteristics. Differences in reactor physics are driven by the fundamental properties (e.g., neutron absorption cross section in iron for an iron-based cladding) and also by design "modifications necessitated by the candidate cladding materials (e.g., a larger fuel pellet to compensate for parasitic absorption). This paper describes three-dimensional nodal kinetics simulations of a reactivity-initiated accident (RIA) in a representative pressurized water reactor with both iron-chromium-aluminum (FeCrAl) and silicon-carbide fiber silicon carbide ceramic matrix composite (SiC/SiC) materials. This study shows similar RIA neutronic behavior for SiC/SiC cladding configurations versus reference Zircaloy cladding. However, the FeCrAl cladding response indicates similar energy deposition but with shorter pulses of higher magnitude. This is due to the shorter neutron generation time of the core models based on FeCrAl cladding. The FeCrAl-based cases exhibit a more rapid fuel thermal expansion rate than other cases, and the resultant pellet-cladding interaction may occur more rapidly. The conclusions in this paper are based on a limited set of simulated super prompt RIA transients. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Brown, Nicholas R.; Wysocki, Aaron J.; Terrani, Kurt A.; Xu, Kevin G.] Oak Ridge Natl Lab, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. [Wachs, Daniel M.] Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. RP Brown, NR (reprint author), Oak Ridge Natl Lab, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM brownnr@ornl.gov FU US DOE-NE Advanced Fuels Campaign FX This effort was supported by the US DOE-NE Advanced Fuels Campaign. M.N. Cinbiz, T.J. Harrison, K.R. Robb, and D.C. Crawford of ORNL are gratefully acknowledged for their internal review of this paper and the work. NR 31 TC 1 Z9 1 U1 12 U2 12 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD JAN PY 2017 VL 99 BP 353 EP 365 DI 10.1016/j.anucene.2016.09.033 PG 13 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EC3UU UT WOS:000388053100041 ER PT J AU Qvist, SA Hellesen, C Gradecka, M Dubberley, AE Fanning, T Greenspan, E AF Qvist, Staffan A. Hellesen, Carl Gradecka, Malwina Dubberley, Allen E. Fanning, Thomas Greenspan, Ehud TI Tailoring the response of Autonomous Reactivity Control (ARC) systems SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE Safety; Inherent safety; ARC, Autonomous Reactivity Control; ATWS; Unprotected transients ID METAL-COOLED REACTORS; LOSS-OF-FLOW; CORE DESIGN; CODE; PERFORMANCE; ACCIDENTS; SHUTDOWN AB The Autonomous Reactivity Control (ARC) system was developed to ensure inherent safety of Generation IV reactors while having a minimal impact on reactor performance and economic viability. In this study we present the transient response of fast reactor cores to postulated accident scenarios with and without ARC systems installed. Using a combination of analytical methods and numerical simulation, the principles of ARC system design that assure stability and avoids oscillatory behavior have been identified. A comprehensive transient analysis study for ARC-equipped cores, including a series of Unprotected Loss of Flow (ULOF) and Unprotected Loss of Heat Sink (ULOHS) simulations, were performed for Argonne National Laboratory (ANL) Advanced Burner Reactor (ABR) designs. With carefully designed ARC-systems installed in the fuel assemblies, the cores exhibit a smooth non-oscillatory transition to stabilization at acceptable temperatures following all postulated transients. To avoid oscillations in power and temperature, the reactivity introduced per degree of temperature change in the ARC system needs to be kept below a certain threshold the value of which is system dependent, the temperature span of actuation needs to be as large as possible. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Qvist, Staffan A.; Hellesen, Carl] Uppsala Univ, Dept Phys & Astron, Uppsala, Sweden. [Qvist, Staffan A.; Gradecka, Malwina; Greenspan, Ehud] Univ Calif Berkeley, Dept Nucl Engn, Berkeley, CA 94720 USA. [Dubberley, Allen E.] Gen Elect Adv Reactor Syst Dept, Sunnyvale, CA USA. [Fanning, Thomas] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA. RP Qvist, SA (reprint author), Angstrom Lab, Lagerhyddsvagen 1, S-75237 Uppsala, Sweden. EM staffan.qvist@physics.uu.se FU US Department of Energy Nuclear Energy University Program [DE-NE0008455] FX This work was supported by the US Department of Energy Nuclear Energy University Program under project DE-NE0008455. NR 30 TC 0 Z9 0 U1 2 U2 2 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD JAN PY 2017 VL 99 BP 383 EP 398 DI 10.1016/j.anucene.2016.09.036 PG 16 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EC3UU UT WOS:000388053100044 ER PT J AU Fontes, CJ Zhang, HL AF Fontes, Christopher J. Zhang, Hong Lin TI Relativistic distorted-wave collision strengths for Delta n=0 transitions in the 67 Li-like, F-like and Na-like ions with 26 <= Z <= 92 SO ATOMIC DATA AND NUCLEAR DATA TABLES LA English DT Article DE Electron-impact excitation collision strengths; Relativistic distorted-wave theory; Lithium-like, fluorine-like, and sodium-like ions; Improved top-up method ID HIGHLY-CHARGED IONS; OPTICALLY ALLOWED TRANSITIONS; ELECTRON-IMPACT EXCITATION; C-LIKE IONS; B-LIKE IONS; POSSIBLE N=2-N=3 TRANSITIONS; OSCILLATOR-STRENGTHS; ATOMIC DATA; N=2; IRON AB Relativistic distorted-wave collision strengths have been calculated for all possible Delta n = 0 transitions, where n denotes the valence shell of the ground level, in the 67 Li-like, F-like and Na-like ions with Z in the range 26 <= Z <= 92. This choice produces 3 transitions with n = 2 in the Li-like and F-like ions, and 10 transitions with n = 3 in the Na-like ions. For the Li-like and F-like ions, the calculations were made for the six final, or scattered, electron energies E' = 0.008, 0.04, 0.10, 0.21, 0.41, and 0.75, where E' is in units of Z(eff)(2) Ry with Z(eff) = Z - 1.66 for Li-like ions and Z(eff) = Z - 6.667 for F-like ions. For the Na-like ions, the calculations were made for the six final electron energies E' = 0.0025, 0.015, 0.04, 0.10, 0.21, and 0.40, with Z(eff) = Z - 8.34. In the present calculations, an improved "top-up" method, which employs relativistic plane waves, was used to obtain the high partial-wave contribution for each transition, in contrast to the partial-relativistic Coulomb-Bettie approximation used in previous works by Zhang, Sampson and Fontes [H.L. Zhang, D.H. Sampson, C.J. Fontes, At. Data Nucl. Data Tables 44 (1990) 31; H.L. Zhang, D.H. Sampson, C.J. Fontes, At. Data Nucl. Data Tables 48 (1991) 25; D.H. Sampson, H.L Zhang, C.J. Fontes, At. Data Nucl. Data Tables 44 (1990) 209]. In those previous works, collision strengths were also provided for Li-, F- and Na-like ions, but for a more comprehensive set of transitions. The collision strengths covered in the present work should be more accurate than the corresponding data given in those previous works and are presented here to replace those earlier results. (C) 2016 Elsevier Inc. All rights reserved. C1 [Fontes, Christopher J.; Zhang, Hong Lin] Los Alamos Natl Lab, Computat Phys Div, Los Alamos, NM 87545 USA. RP Fontes, CJ (reprint author), Los Alamos Natl Lab, Computat Phys Div, Los Alamos, NM 87545 USA. EM cjf@lanl.gov FU U.S. Department of Energy [DE-AC52-06NA25396] FX This work was performed under the auspices of the U.S. Department of Energy by Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396. NR 45 TC 0 Z9 0 U1 2 U2 2 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0092-640X EI 1090-2090 J9 ATOM DATA NUCL DATA JI Atom. Data Nucl. Data Tables PD JAN PY 2017 VL 113 BP 293 EP 315 DI 10.1016/j.adt.2016.04.001 PG 23 WC Physics, Atomic, Molecular & Chemical; Physics, Nuclear SC Physics GA EC2IL UT WOS:000387935300004 ER PT B AU Ruffing, AM AF Ruffing, Anne M. BE Los, DA TI Metabolic Engineering and Systems Biology for Free Fatty Acid Production in Cyanobacteria SO CYANOBACTERIA: OMICS AND MANIPULATION LA English DT Article; Book Chapter ID ACYL CARRIER PROTEIN; SYNECHOCYSTIS SP PCC6803; STRAIN PCC 7002; ESCHERICHIA-COLI; SYNTHETIC BIOLOGY; GENE-EXPRESSION; BIOSYNTHESIS; PHOTOSYNTHESIS; BIOFUELS; GROWTH AB Free fatty acids (FFAs) are essential cellular components and also potential precursors for biofuel production. The modification of cyanobacteria for FFA production allows for the production of this high density energy molecule from CO2 and sunlight as the main carbon and energy sources. Efforts to engineer cyanobacteria for FFA production have provided a proof-of-concept demonstration for this approach, yet FFA yields are too low to support industrial-scale production for biofuel applications. This chapter highlights previous successes in engineering cyanobacterial FFA production, possible targets for future metabolic engineering efforts, and the many challenges that must be overcome. Due to the essential nature of fatty acid biosynthesis, modification of this major metabolic pathway includes interactions with many other pathways of carbon metabolism and complex regulatory mechanisms. In addition, cyanobacterial FFA production has been shown to result in cellular stress responses affecting growth, membrane integrity and composition, and photosynthesis. These complex interactions necessitate the use of systems biology approaches, such as omics and computational modelling, to understand and effectively manipulate cyanobacteria for enhanced FFA production. While there are few examples of the application of systems biology to FFA production in cyanobacteria, a review of technologies and tools developed for cyanobacteria is presented to guide future efforts in this area. The proposed integration of metabolic engineering and systems biology approaches may advance our understanding of cyanobacterial fatty acid biosynthesis and overcome current barriers in cyanobacterial FFA production. C1 [Ruffing, Anne M.] Sandia Natl Labs, Dept Bioenergy & Def Technol, POB 5800, Albuquerque, NM 87185 USA. RP Ruffing, AM (reprint author), Sandia Natl Labs, Dept Bioenergy & Def Technol, POB 5800, Albuquerque, NM 87185 USA. EM aruffin@sandia.gov NR 81 TC 0 Z9 0 U1 11 U2 11 PU CAISTER ACADEMIC PRESS PI WYMONDHAM PA 32 HEWITTS LANE, WYMONDHAM NR 18 0JA, ENGLAND BN 978-1-910190-55-5; 978-1-910190-56-2 PY 2017 BP 161 EP 185 PG 25 WC Microbiology SC Microbiology GA BG3MA UT WOS:000388010300009 ER PT J AU Semete, P Fevrier, B Le Pape, Y Delorme, J Sanahuja, J Legrix, A AF Semete, P. Fevrier, B. Le Pape, Y. Delorme, J. Sanahuja, J. Legrix, A. TI Concrete desorption isotherms and permeability determination: effects of the sample geometry SO EUROPEAN JOURNAL OF ENVIRONMENTAL AND CIVIL ENGINEERING LA English DT Article DE concrete; desorption isotherm; permeability; balance criterion ID HARDENED CEMENT PASTE AB The isotherm sorption curve is a first-order parameter used in the Finite Element modelling of concrete moisture transport, shrinkage and creep behaviour. An original experimental campaign was developed by EDF R&D in order to characterise the first desorption isotherm at room temperature of a laboratory concrete. Long-term drying tests were carried out on three sample geometries: radial and axial one-dimensional drying on thin discs and multi-dimensional drying on representative elementary volumes (REV), in order to evaluate the possibility of accelerating the tests. Porosity, densities and mass loss curves are measured and the first-desorption isotherms obtained for the three different configurations are compared. Several analyses of these results are proposed including the assessment of a criterion for the determination of the moisture content final balance (estimation of the asymptotic mass loss) and the back analysis of equivalent permeability. The tests results show the significant time gain using thin (2.5mm) concrete half samples drying in radial direction compared to the REV samples. C1 [Semete, P.; Fevrier, B.; Delorme, J.; Sanahuja, J.; Legrix, A.] EDF R&D, MMC Dept, Moret Sur Loing, France. [Le Pape, Y.] ORNL, Oak Ridge, TN USA. RP Semete, P (reprint author), EDF R&D, MMC Dept, Moret Sur Loing, France. EM patrick.semete@edf.fr FU Electricite de France (EdF) FX The authors would like to thank Electricite de France (EdF) for supporting the project including this work. NR 28 TC 0 Z9 0 U1 7 U2 7 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 1964-8189 EI 2116-7214 J9 EUR J ENVIRON CIV EN JI Eur. J. Environ. Civ. Eng. PY 2017 VL 21 IS 1 BP 42 EP 62 DI 10.1080/19648189.2015.1090930 PG 21 WC Engineering, Civil; Engineering, Geological SC Engineering GA EC2HA UT WOS:000387929500003 ER PT J AU Zhang, WM Wang, F Costinett, DJ Tolbert, LM Blalock, BJ AF Zhang, Weimin Wang, Fred Costinett, Daniel J. Tolbert, Leon M. Blalock, Benjamin J. TI Investigation of Gallium Nitride Devices in High-Frequency LLC Resonant Converters SO IEEE TRANSACTIONS ON POWER ELECTRONICS LA English DT Article DE GaN devices; high switching frequency; LLC resonant converter; transformer winding ID HIGH-EFFICIENCY; TRANSFORMER; DESIGN; POWER AB Newly emerged gallium nitride (GaN) devices feature ultrafast switching speed and low on-state resistance that potentially provide significant improvements for power converters. This paper investigates the benefits of GaN devices in an LLC resonant converter and quantitatively evaluates GaN devices' capabilities to improve converter efficiency. First, the relationship of device and converter design parameters to the device loss is established based on an analytical model of LLC resonant converter operating at the resonance. Due to the low effective output capacitance of GaN devices, the GaN-based design demonstrates about 50% device loss reduction compared with the Si-based design. Second, a new perspective on the extra transformer winding loss due to the asymmetrical primary-side and secondary-side current is proposed. The device and design parameters are tied to the winding loss based on the winding loss model in the finite element analysis (FEA) simulation. Compared with the Si-based design, the winding loss is reduced by 18% in the GaN-based design. Finally, in order to verify the GaN device benefits experimentally, 400- to 12-V, 300-W, 1-MHz GaN-based and Si-based LLC resonant converter prototypes are built and tested. One percent efficiency improvement, which is 24.8% loss reduction, is achieved in the GaN-based converter. C1 [Zhang, Weimin; Wang, Fred; Costinett, Daniel J.; Tolbert, Leon M.; Blalock, Benjamin J.] Univ Tennessee, Dept Elect Engn & Comp Sci, Knoxville, TN 37996 USA. [Zhang, Weimin] Tesla Motors Inc, Palo Alto, CA 94304 USA. [Wang, Fred; Costinett, Daniel J.; Tolbert, Leon M.] Oak Ridge Natl Lab, Knoxville, TN 37831 USA. RP Zhang, WM (reprint author), Tesla Motors Inc, Palo Alto, CA 94304 USA. EM wzhang29@vols.utk.edu; fred.wang@utk.edu; daniel.costinett@utk.edu; tolbert@utk.edu; bblalock@eecs.utk.edu OI Tolbert, Leon/0000-0002-7285-609X FU Engineering Research Center Shared Facilities - Engineering Research Center Program of the National Science Foundation; DOE under NSF Award [EEC-1041877]; Center for Ultra-wide-area Resilient Electric Energy Transmission Networks (CURENT) Industry Partnership Program FX This work was supported by the Engineering Research Center Shared Facilities supported by the Engineering Research Center Program of the National Science Foundation and DOE under NSF Award Number EEC-1041877 and the Center for Ultra-wide-area Resilient Electric Energy Transmission Networks (CURENT) Industry Partnership Program. Recommended for publication by Associate Editor J. Wang. NR 32 TC 5 Z9 5 U1 10 U2 10 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8993 EI 1941-0107 J9 IEEE T POWER ELECTR JI IEEE Trans. Power Electron. PD JAN PY 2017 VL 32 IS 1 BP 571 EP 583 DI 10.1109/TPEL.2016.2528291 PG 13 WC Engineering, Electrical & Electronic SC Engineering GA EC5HZ UT WOS:000388166200047 ER PT J AU Zhang, JC Hong, Y Liu, MQ Yue, YN Xiong, QG Lorenzini, G AF Zhang, Jingchao Hong, Yang Liu, Mengqi Yue, Yanan Xiong, Qingang Lorenzini, Giulio TI Molecular dynamics simulation of the interfacial thermal resistance between phosphorene and silicon substrate SO INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER LA English DT Article DE Phosphorene; Interfacial thermal resistance; Molecular dynamics simulation; Graphene; Silicene ID LIQUID-SOLID INTERFACE; BLACK PHOSPHORUS; REFLECTANCE TECHNIQUE; BOUNDARY RESISTANCE; GRAPHENE; TRANSPORT; ENERGY; TRANSISTORS; CONDUCTIVITY; MONOLAYER AB Phosphorene is a recently discovered member of the two-dimensional (2D) monolayer materials, which has been reported to exhibit unique characteristics on mechanical and thermal properties. This study is the first time to show the exceptional thermal conductance between phosphorene and crystalline silicon substrate through classical molecular dynamics (MD) simulations. MD simulations revealed that under conventional conditions, the interfacial thermal resistance (R) between phosphorene and silicon is very low and independent on the thickness (h) of silicon substrate when h is larger than 3.12 nm. It was also found that R decreases remarkably with the increases in system temperature (T-ie) and contact strength (chi). To further explicitly display the superiority of phosphorene on interfacial heat transfer, R of other two popular 2D monolayer materials, i.e., graphene and silicene, were calculated for comparison. The comparisons revealed that R of phosphorene shows two distinct advantages over graphene and silicene. On one hand, within the studied ranges of T-ie and chi, R between phosphorene and silicon substrate is about quarter of that between graphene and silicon substrate, which proves that phosphorene is really a high-performance 2D monolayer material for interfacial heat transfer. On the other hand, with the increases in T-ie and chi, R between phosphorene and silicon substrate decreases more sharply than that between silicene and silicon substrate, indicating that phosphorene is more sensitive to environmental variations. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Zhang, Jingchao] Univ Nebraska, Holland Comp Ctr, Lincoln, NE 68588 USA. [Hong, Yang] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA. [Liu, Mengqi] T Rex Engn Construct, Houston, TX 77015 USA. [Yue, Yanan] Wuhan Univ, Sch Power & Mech Engn, Wuhan 430072, Hubei, Peoples R China. [Xiong, Qingang] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Lorenzini, Giulio] Univ Parma, Dept Ind Engn, I-43124 Parma, Italy. RP Xiong, QG (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.; Lorenzini, G (reprint author), Univ Parma, Dept Ind Engn, I-43124 Parma, Italy. EM qgxiong@126.com; giulio.lorenzini@unipr.it OI Zhang, Jingchao/0000-0001-5289-6062 FU University of Nebraska-Lincoln Holland Computing Center; National Natural Science Foundation of China [51428603, 51576145] FX Support from the University of Nebraska-Lincoln Holland Computing Center is greatly appreciated. Y. Yue would like to thank the financial support from the National Natural Science Foundation of China (Nos. 51428603 and 51576145). NR 55 TC 2 Z9 2 U1 40 U2 40 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0017-9310 EI 1879-2189 J9 INT J HEAT MASS TRAN JI Int. J. Heat Mass Transf. PD JAN PY 2017 VL 104 BP 871 EP 877 DI 10.1016/j.ijheatmasstransfer.2016.08.021 PG 7 WC Thermodynamics; Engineering, Mechanical; Mechanics SC Thermodynamics; Engineering; Mechanics GA EB8FR UT WOS:000387627400078 ER PT J AU Kim, E Lipnikov, K AF Kim, Eugenia Lipnikov, Konstantin TI The mimetic finite difference method for the Landau-Lifshitz equation SO JOURNAL OF COMPUTATIONAL PHYSICS LA English DT Article DE Micromagnetics; Landau-Lifshitz equation; Landau-Lifshitz-Gilbert equation; Mimetic finite difference method; Polygonal meshes ID FAST FOURIER-TRANSFORM; MICROMAGNETICS SIMULATIONS; GILBERT EQUATION; MAGNETOSTATIC FIELDS; NUMERICAL-METHODS; CONVERGENCE; COMPUTATION; SCHEME; INTEGRATION; ALGORITHMS AB The Landau-Lifshitz equation describes the dynamics of the magnetization inside ferro-magnetic materials. This equation is highly nonlinear and has a non- convex constraint (the magnitude of the magnetization is constant) which posesinteresting challenges in developing numerical methods. We develop and analyze explicit and implicit mimetic finite difference schemes for this equation. These schemes work on general polytopal meshes which provide enormous flexibility to model magnetic devices with various shapes. A projection on the unit sphere is used to preserve the magnitude of the magnetization. We also provide a proof that shows the exchange energy is decreasing in certain conditions. The developed schemes are tested on general meshes that include distorted and randomized meshes. The numerical experiments include a test proposed by the National Institute of Standard and Technology and a test showing formation of domain wall structures in a thin film. (C) 2016 Elsevier Inc. All rights reserved. C1 [Kim, Eugenia; Lipnikov, Konstantin] Los Alamos Natl Lab, MS B284, Los Alamos, NM 87544 USA. [Kim, Eugenia] Univ Calif Berkeley, Dept Math, Berkeley, CA 94720 USA. RP Kim, E (reprint author), Los Alamos Natl Lab, MS B284, Los Alamos, NM 87544 USA.; Kim, E (reprint author), Univ Calif Berkeley, Dept Math, Berkeley, CA 94720 USA. EM kim107@math.berkeley.edu FU National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396]; U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists, Office of Science Graduate Student Research (SCGSR) program; DOE [DE-AC05-06OR23100]; U.S. Department of Energy Office of Science Advanced Scientific Computing Research (ASCR) Program in Applied Mathematics Research FX This work was carried out under the auspices of the National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396. The first author was supported by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists, Office of Science Graduate Student Research (SCGSR) program. The SCGSR program is administered by the Oak Ridge Institute for Science and Education for the DOE under contract number DE-AC05-06OR23100. The second author acknowledges the support of the U.S. Department of Energy Office of Science Advanced Scientific Computing Research (ASCR) Program in Applied Mathematics Research. NR 48 TC 0 Z9 0 U1 4 U2 4 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9991 EI 1090-2716 J9 J COMPUT PHYS JI J. Comput. Phys. PD JAN 1 PY 2017 VL 328 BP 109 EP 130 DI 10.1016/j.jcp.2016.10.016 PG 22 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EC2UT UT WOS:000387980400007 ER PT J AU Keady, KP Cleveland, MA AF Keady, Kendra P. Cleveland, Mathew A. TI An improved random walk algorithm for the implicit Monte Carlo method SO JOURNAL OF COMPUTATIONAL PHYSICS LA English DT Article DE Implicit Monte Carlo; Random walk; Hybrid methods ID NONLINEAR RADIATION TRANSPORT; TIME AB In this work, we introduce a modified Implicit Monte Carlo (IMC) Random Walk (RW) algorithm, which increases simulation efficiency for multigroup radiative transfer problems with strongly frequency-dependent opacities. To date, the RW method has only been implemented in "fully-gray" form; that is, the multigroup IMC opacities are group-collapsed over the full frequency domain of the problem to obtain a gray diffusion problem for RW. This formulation works well for problems with large spatial cells and/or opacities that are weakly dependent on frequency; however, the efficiency of the RW method degrades when the spatial cells are thin or the opacities are a strong function of frequency. To address this inefficiency, we introduce a RW frequency group cutoff in each spatial cell, which divides the frequency domain into optically thick and optically thin components. Inthe modified algorithm, opacities for the RW diffusion problem are obtained by group-collapsing IMC opacities below the frequency group cutoff. Particles with frequencies above the cutoff are transported via standard IMC, while particles below the cutoff are eligible for RW. This greatly increases the total number of RW steps taken per IMC time-step, which in turn improves the efficiency of the simulation. We refer to this new method as Partially-Gray Random Walk (PGRW). We present numerical results for several multigroup radiative transfer problems, which show that the PGRW method is significantly more efficient than standard RW for several problems of interest. In general, PGRW decreases runtimes by a factor of similar to 2-4 compared to standard RW, and a factor of similar to 3-6 compared to standard IMC. While PGRW is slower than frequency-dependent Discrete Diffusion Monte Carlo (DDMC), it is also easier to adapt to unstructured meshes and can be used in spatial cells where DDMC is not applicable. This suggests that it may be optimal to employ both DDMC and PGRW in a single simulation. (C) 2016 Elsevier Inc. All rights reserved. C1 [Keady, Kendra P.; Cleveland, Mathew A.] Los Alamos Natl Lab, CCS 2,POB 1663, Los Alamos, NM 87545 USA. RP Keady, KP (reprint author), Los Alamos Natl Lab, CCS 2,POB 1663, Los Alamos, NM 87545 USA. EM keadyk@lanl.gov FU U.S. government [DE-AC52-06NA25396] FX This work was performed under U.S. government contract DE-AC52-06NA25396 for Los Alamos National Laboratory, which is operated by Los Alamos National Security, LLC, for the U.S. Department of Energy. NR 10 TC 0 Z9 0 U1 7 U2 7 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9991 EI 1090-2716 J9 J COMPUT PHYS JI J. Comput. Phys. PD JAN 1 PY 2017 VL 328 BP 160 EP 176 DI 10.1016/j.jcp.2016.09.056 PG 17 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EC2UT UT WOS:000387980400010 ER PT J AU Montgomery, R Tome, C Liu, WF Alankar, A Subramanian, G Stanek, C AF Montgomery, Robert Tome, Carlos Liu, Wenfeng Alankar, Alankar Subramanian, Gopinath Stanek, Christopher TI Use of multiscale zirconium alloy deformation models in nuclear fuel behavior analysis SO JOURNAL OF COMPUTATIONAL PHYSICS LA English DT Article DE Nuclear fuel modeling; Microstructure deformation modeling; Zirconium alloy; Irradiation growth; Irradiation creep; Plasticity ID MECHANICAL-BEHAVIOR; IRRADIATION GROWTH; TEXTURE DEVELOPMENT; THERMAL CREEP; SIMULATION; PRESSURE; POLYCRYSTALS; TITANIUM; ELEMENTS AB Accurate prediction of cladding mechanical behavior is a key aspect of modeling nuclear fuel behavior, especially for conditions of pellet-cladding interaction (PCI), reactivity-initiated accidents (RIA), and loss of coolant accidents (LOCA). Current approaches to fuel performance modeling rely on empirical constitutive models for cladding creep, growth and plastic deformation, which are limited to the materials and conditions for which the models were developed. To improve upon this approach, a microstructurally-based zirconium alloy mechanical deformation analysis capability is being developed within the United States Department of Energy Consortium for Advanced Simulation of Light Water Reactors (CASL). Specifically, the viscoplastic self-consistent (VPSC) polycrystal plasticity modeling approach, developed by Lebensohn and Tom [1], has been coupled with the BISON engineering scale fuel performance code to represent the mechanistic material processes controlling the deformation behavior of light water reactor (LWR) cladding. A critical component of VPSC is the representation of the crystallographic nature ( defect and dislocation movement) and orientation of the grains within the matrix material and the ability to account for the role of texture on deformation. A future goal is for VPSC to obtain information on reaction rate kinetics from atomistic calculations to inform the defect and dislocation behavior models described in VPSC. The multiscale modeling of cladding deformation mechanisms allowed by VPSC far exceed the functionality of typical semi-empirical constitutive models employed in nuclear fuel behavior codes to model irradiation growth and creep, thermal creep, or plasticity. This paper describes the implementation of an interface between VPSC and BISON and provides initial results utilizing the coupled functionality. (C) 2016 Elsevier Inc. All rights reserved. C1 [Montgomery, Robert] Pacific Northwest Natl Lab, Richland, WA 99352 USA. [Tome, Carlos; Stanek, Christopher] Los Alamos Natl Lab, Los Alamos, NM USA. [Liu, Wenfeng] ANATECH Corp, San Diego, CA USA. [Alankar, Alankar] Indian Inst Technol, Bombay, Maharashtra, India. [Subramanian, Gopinath] Univ Southern Mississippi, Hattiesburg, MS 39406 USA. RP Montgomery, R (reprint author), Pacific Northwest Natl Lab, Richland, WA 99352 USA. EM robert.montgomery@pnnl.gov; tome@lanl.gov; wenfeng.liu@anatech.com; alankar.alankar@iitb.ac.in; gopinath.subramanian@usm.edu; stanek@lanl.gov FU Consortium for Advanced Simulation of Light Water Reactors, an Energy Innovation Hub for Modeling and Simulation of Nuclear Reactors under U.S. Department of Energy [DE-AC05-00OR22725] FX This work was supported by the Consortium for Advanced Simulation of Light Water Reactors (www.casl.gov), an Energy Innovation Hub (http:// www.energy.gov/hubs) for Modeling and Simulation of Nuclear Reactors under U.S. Department of Energy Contract No. DE-AC05-00OR22725. NR 51 TC 0 Z9 0 U1 16 U2 16 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9991 EI 1090-2716 J9 J COMPUT PHYS JI J. Comput. Phys. PD JAN 1 PY 2017 VL 328 BP 278 EP 300 DI 10.1016/j.jcp.2016.09.051 PG 23 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA EC2UT UT WOS:000387980400016 ER PT J AU Deal, JW Le, P Corey, CB More, K West, CW AF Deal, Jacob W. Phong Le Corey, C. Blake More, Karren West, Christy Wheeler TI Water-gas shift reaction on alumina-supported Pt-CeOx catalysts prepared by supercritical fluid deposition SO JOURNAL OF SUPERCRITICAL FLUIDS LA English DT Article DE Supercritical; CO2; Platinum; Gas-shift; Wgs; Wgsr; Catalyst; Catalysis; Alumina; Hydrogen; Fuel cell; Reaction ID METHANOL FUEL-CELLS; CARBON-DIOXIDE; PLATINUM NANOPARTICLES; NANOSTRUCTURED MATERIALS; PT/AL2O3 CATALYSTS; GREEN CHEMISTRY; CERIA; SOLUBILITY; SOLVENTS; PERFORMANCE AB Alumina-supported platinum catalysts, both with and without ceria, were prepared by supercritical fluid deposition and evaluated for activity for water-gas shift reaction. The organometallic precursor, platinum(II) acetylacetonate, was deposited from solution in supercritical carbon dioxide. Analysis of the catalysts by high resolution scanning transmission electron microscopy indicated that platinum was present in the form of highly dispersed metal nanoparticles. Pretreatment of the alumina-supported ceria in hydrogen prior to the deposition of the platinum precursor resulted in more platinum nucleated on ceria than non-pretreated alumina-supported ceria but varied in both particle size and structure. The ceria-containing catalyst that was not pretreated exhibited a more uniform particle size, and the Pt particles were encapsulated in crystalline ceria. Reaction rate measurements showed that the catalyst was more active for water-gas shift, with reaction rates per mass of platinum that exceeded most literature values for water-gas shift reaction on Pt-CeOx catalysts. The high activity was attributed to the significant fraction of platinum/ceria interfacial contact. These results show the promise of supercritical fluid deposition as a scalable means of synthesizing highly active supported metal catalysts that offer efficient utilization of precious metals. (C) 2016 Elsevier B.V. All rights reserved. C1 [Deal, Jacob W.; Phong Le; Corey, C. Blake; West, Christy Wheeler] Univ S Alabama, Dept Chem & Biomol Engn, Mobile, AL 36688 USA. [More, Karren] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN USA. RP West, CW (reprint author), Univ S Alabama, Dept Chem & Biomol Engn, Mobile, AL 36688 USA. EM cwwest@southalabama.edu FU University of South Alabama's Faculty Development Council; Alabama-EPSCoR program of the United States Department of Energy FX Support for this work was provided in part from the University of South Alabama's Faculty Development Council and from the Alabama-EPSCoR program of the United States Department of Energy. The microscopy was performed at the Center for Nanophase Materials Science at Oak Ridge National Laboratory, which is a DOE Office of Science facility. NR 70 TC 0 Z9 0 U1 23 U2 23 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0896-8446 EI 1872-8162 J9 J SUPERCRIT FLUID JI J. Supercrit. Fluids PD JAN PY 2017 VL 119 BP 113 EP 121 DI 10.1016/j.supflu.2016.08.016 PG 9 WC Chemistry, Physical; Engineering, Chemical SC Chemistry; Engineering GA EC3UW UT WOS:000388053300014 ER PT J AU Rajbhandari, PP Bikowski, A Perkins, JD Dhakal, TP Zakutayev, A AF Rajbhandari, Pravakar P. Bikowski, Andre Perkins, John D. Dhakal, Tara P. Zakutayev, Andriy TI Combinatorial sputtering of Ga-doped (Zn,Mg)O for contact applications in solar cells SO SOLAR ENERGY MATERIALS AND SOLAR CELLS LA English DT Article DE Transparent conductive oxide; Electron affinity; High-throughput experiments; Electrical contact; Photovoltaic; Photo-electrochemical ID ZNO THIN-FILMS; CONDUCTION-BAND OFFSET; ELECTRICAL-PROPERTIES; PHOTOVOLTAIC CELLS; TRANSPARENT; LAYER; DEPOSITION; EFFICIENCY; PERFORMANCE; FABRICATION AB Development of tunable contact materials based on environmentally friendly chemical elements using scalable deposition approaches is necessary for existing and emerging solar energy conversion technologies. In this paper, the properties of ZnO alloyed with magnesium (Mg), and doped with gallium (Ga) are studied using combinatorial thin film experiments. As a result of these studies, the optical band gap of the sputtered Zn1_xMgxO thin films was determined to vary from 3.3 to 3.6 eV for a compositional spread of Mg content in the 0.04 < x < 0.17 range. Depending on whether or not Ga dopants were added, the electron concentrations were on the order of 10(17) cm(-3) or 10(20) cm(-3), respectively. Based on these results and on the Kelvin Probe work function measurements, a band diagram was derived using basic semiconductor physics equations. The quantitative determination of how the energy levels of Ga-doped (Zn, Mg)O thin films change as a function of Mg composition presented here, will facilitate their use as optimized contact layers for both Cu2ZnSnS4 (CZTS), Cu(In, Ga)Se-2 (CIGS) and other solar cell absorbers. (C) 2016 Elsevier B.V. All rights reserved. C1 [Rajbhandari, Pravakar P.; Bikowski, Andre; Perkins, John D.; Zakutayev, Andriy] Natl Renewable Energy Lab, Mat & Chem Sci Directorate, Ctr Mat Sci, Golden, CO 80401 USA. [Rajbhandari, Pravakar P.; Dhakal, Tara P.] SUNY Binghamton, Elect & Comp Engn Dept, Vestal, NY 13850 USA. [Rajbhandari, Pravakar P.; Dhakal, Tara P.] SUNY Binghamton, Ctr Autonomous, Solar Power Lab, Vestal, NY 13850 USA. RP Rajbhandari, PP; Zakutayev, A (reprint author), Natl Renewable Energy Lab, Mat & Chem Sci Directorate, Ctr Mat Sci, Golden, CO 80401 USA.; Dhakal, TP (reprint author), SUNY Binghamton, Elect & Comp Engn Dept, Vestal, NY 13850 USA.; Dhakal, TP (reprint author), SUNY Binghamton, Ctr Autonomous, Solar Power Lab, Vestal, NY 13850 USA. EM prajbha1@binghamton.edu; tdhakal@binghamton.edu; andriy.zakutayev@nrel.gov FU U.S. Department of Energy (US DOE), office of Energy Efficiency and Renewable Energy (EERE) [De-AC36-08-GO28308]; National Renewable Energy Laboratory, as a part of the Non-Proprietary Partnering project; SUNY Binghamton; US DOE EERE, as a part of "Rapid Development" project within the SunShot initiative; Office of Naval Research [N00014-11-1-0658] FX This work was supported by the U.S. Department of Energy (US DOE), office of Energy Efficiency and Renewable Energy (EERE), under Contract No. De-AC36-08-GO28308 with the National Renewable Energy Laboratory, as a part of the Non-Proprietary Partnering project with SUNY Binghamton. Andriy Zakutayev was also supported by US DOE EERE, as a part of "Rapid Development" project within the SunShot initiative. Tara P. Dhakal also acknowledges support from the Office of Naval Research (Grant No. N00014-11-1-0658). The authors would like to thank Matthew Young and Glenn Teeter at NREL for their assistance with the photoelectron spectroscopy measurement attempts. NR 63 TC 1 Z9 1 U1 64 U2 64 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0248 EI 1879-3398 J9 SOL ENERG MAT SOL C JI Sol. Energy Mater. Sol. Cells PD JAN PY 2017 VL 159 BP 219 EP 226 DI 10.1016/j.solmat.2016.09.003 PG 8 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EC3UZ UT WOS:000388053600026 ER PT J AU Fields, JD Pach, G Horowitz, KAW Stockert, TR Woodhouse, M van Hest, MFAM AF Fields, J. D. Pach, G. Horowitz, K. A. W. Stockert, T. R. Woodhouse, M. van Hest, M. F. A. M. TI Printed interconnects for photovoltaic modules SO SOLAR ENERGY MATERIALS AND SOLAR CELLS LA English DT Article DE Thin-film photovoltaics; Module construction; Monolithic interconnects; Printing ID FILM SOLAR-CELLS; EFFICIENCY; LASERS AB Film-based photovoltaic modules employ monolithic interconnects to minimize resistance loss and enhance module voltage via series connection. Conventional interconnect construction occurs sequentially, with a scribing step following deposition of the bottom electrode, a second scribe after deposition of absorber and intermediate layers, and a third following deposition of the top electrode. This method produces interconnect widths of about 300 mu m, and the area comprised by interconnects within a module (generally about 3%) does not contribute to power generation. The present work reports on an increasingly popular strategy capable of reducing the interconnect width to less than 100 mu m: printing interconnects. Cost modeling projects a savings of about $0.02/watt for CdTe module production through the use of printed interconnects, with savings coming from both reduced capital expense and increased module power output. Printed interconnect demonstrations with copper-indium-gallium-diselenide and cadmium-telluride solar cells show successful voltage addition and miniaturization down to 250 mu m. Material selection guidelines and considerations for commercialization are discussed. C1 [Fields, J. D.; Pach, G.; Horowitz, K. A. W.; Stockert, T. R.; Woodhouse, M.; van Hest, M. F. A. M.] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Pach, G.] Univ Colorado, Dept Elect Comp & Energy Engn, Boulder, CO 80309 USA. [Stockert, T. R.] Univ Wyoming, Dept Mech Engn, Laramie, WY 82071 USA. RP van Hest, MFAM (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM maikel.van.hest@nrel.gov FU Department of Energy through Bay Area Photovoltaic Consortium [DE-EE0004946]; DOE FX This work is supported by the Department of Energy through the Bay Area Photovoltaic Consortium under Award Number DE-EE0004946. The authors also acknowledge HelioVolt for providing an abundance of CIGS solar cells, and the NREL CdTe group for providing CdTe cells. Special thanks to Dr. Miguel Contreras, Dr. Matthew Reese, and Dr. Hasitha Mahabaduge for assistance with the CIGS and CdTe cells, and also to Dr. Steve Johnston for assistance with diagnostics and troubleshooting in initial module builds. Additional acknowledgment goes to Linda Lung and the DOE funded Science Undergraduate Laboratory Internship program, which helped to advance the project by addition of talented young researchers, Greg Pach and Talysa Stockert. NR 26 TC 0 Z9 0 U1 6 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0248 EI 1879-3398 J9 SOL ENERG MAT SOL C JI Sol. Energy Mater. Sol. Cells PD JAN PY 2017 VL 159 BP 536 EP 545 DI 10.1016/j.solmat.2016.09.024 PG 10 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EC3UZ UT WOS:000388053600062 ER PT J AU Klinger, T Alonso, A Bozhenkov, S Burhenn, R Dinklage, A Fuchert, G Geiger, J Grulke, O Langenberg, A Hirsch, M Kocsis, G Knauer, J Kramer-Flecken, A Laqua, H Lazerson, S Landreman, M Maassberg, H Marsen, S Otte, M Pablant, N Pasch, E Rahbarnia, K Stange, T Szepesi, T Thomsen, H Traverso, P Velasco, JL Wauters, T Weir, G Windisch, T AF Klinger, T. Alonso, A. Bozhenkov, S. Burhenn, R. Dinklage, A. Fuchert, G. Geiger, J. Grulke, O. Langenberg, A. Hirsch, M. Kocsis, G. Knauer, J. Kraemer-Flecken, A. Laqua, H. Lazerson, S. Landreman, M. Maassberg, H. Marsen, S. Otte, M. Pablant, N. Pasch, E. Rahbarnia, K. Stange, T. Szepesi, T. Thomsen, H. Traverso, P. Velasco, J. L. Wauters, T. Weir, G. Windisch, T. CA Wendelstein 7-X Team TI Performance and properties of the first plasmas of Wendelstein 7-X SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE stellarator; optimization; plasma performance; central electron root ID STELLARATORS; CONFINEMENT AB The optimized, superconducting stellarator Wendelstein 7-X went into operation and delivered first measurement data after 15 years of construction and one year commissioning. Errors in the magnet assembly were confirmend to be small. Plasma operation was started with 5 MW electron cyclotron resonance heating (ECRH) power and five inboard limiters. Core plasma values of T-e > 8 keV, T-i > 2 keV at line-integrated densities n approximate to 3 . 10(19) . m(-2) were achieved, exceeding the original expectations by about a factor of two. Indications for a core-electron-root were found. The energy confinement times are in line with the international stellarator scaling, despite unfavourable wall conditions, i.e. large areas of metal surfaces and particle sources from the limiter close to the plasma volume. Well controlled shorter hydrogen discharges at higher power (4 MW ECRH power for 1 s) and longer discharges at lower power (0.7 MW ECRH power for 6 s) could be routinely established after proper wall conditioning. The fairly large set of diagnostic systems running in the end of the 10 weeks operation campaign provided first insights into expected and unexpected physics of optimized stellarators. C1 [Klinger, T.; Bozhenkov, S.; Burhenn, R.; Dinklage, A.; Fuchert, G.; Geiger, J.; Grulke, O.; Langenberg, A.; Hirsch, M.; Knauer, J.; Laqua, H.; Maassberg, H.; Marsen, S.; Otte, M.; Pasch, E.; Rahbarnia, K.; Stange, T.; Thomsen, H.; Weir, G.; Windisch, T.] Max Planck Inst Plasma Phys, Greifswald, Germany. [Alonso, A.; Velasco, J. L.] CIEMAT, Lab Nacl Fus, Madrid, Spain. [Kocsis, G.; Szepesi, T.] Wigner Res Ctr Phys, Budapest, Hungary. [Kraemer-Flecken, A.] Res Ctr Julich, Julich, Germany. [Lazerson, S.; Pablant, N.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Landreman, M.] Univ Maryland, College Pk, MD 20742 USA. [Traverso, P.] Auburn Univ, Auburn, AL 36849 USA. [Wauters, T.] LPP ERM KMS, Brussels, Belgium. RP Klinger, T (reprint author), Max Planck Inst Plasma Phys, Greifswald, Germany. EM thomas.klinger@ipp.mpg.de RI Velasco, Jose/F-9486-2012; Landreman, Matt/C-7684-2017 OI Velasco, Jose/0000-0001-8510-1422; Landreman, Matt/0000-0002-7233-577X FU Euratom research and training programme [633053] FX This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. NR 34 TC 0 Z9 0 U1 14 U2 14 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD JAN PY 2017 VL 59 IS 1 SI SI AR 014018 DI 10.1088/0741-3335/59/1/014018 PG 8 WC Physics, Fluids & Plasmas SC Physics GA EA7GR UT WOS:000386799100001 ER PT J AU Yang, Y Yang, F Hu, HR Lee, SS Wang, Y Zhao, HR Zeng, DH Zhou, BA Hao, SJ AF Yang, Ying Yang, Feng Hu, Hongru Lee, Sungsik Wang, Yue Zhao, Hairui Zeng, Dehong Zhou, Biao Hao, Shijie TI Dilute NiO/carbon nanofiber composites derived from metal organic framework fibers as electrode materials for supercapacitors SO CHEMICAL ENGINEERING JOURNAL LA English DT Article DE Metal organic framework; Nickel oxide; Carbon nanofiber; In situ synthesis; Capacitance ID LITHIUM-ION BATTERIES; HIGH-PERFORMANCE PSEUDOCAPACITORS; PARTIALLY GRAPHITIC STRUCTURE; MESOPOROUS CARBON; NANOPOROUS CARBON; HIGH-CAPACITY; NICKEL-OXIDE; GRAPHENE; ANODES; ROUTE AB A new type of carbon nanofiber (CNF) dominated electrode materials decorated with dilute NiO particles (NiO/CNF) has been in situ fabricated by direct pyrolysis of Ni, Zn-containing metal organic framework fibers, which are skillfully constructed by assembling different proportional NiCl2.6H(2)O and Zn (Ac)(2).2H(2)O with trimesic acid in the presence of N,N-dimethylformamide. With elegant combination of advantages of CNF and evenly dispersed NiO particles, as well as successful modulation of conductivity and,porosity of final composites, our NiO/CNF composites display well-defined capacitive features. A high capacitance of 14,926 F g(-1) was obtained in 6 M KOH electrolyte when the contribution from 0.43 wt% NiO was considered alone, contributing to over 35% of the total capacitance (234 F g(-1)). This significantly exceeds its theoretical specific capacitance of 2584 F g(-1). It has been established from the Ragone plot that a largest energy density of 33.4 Wh kg(-1) was obtained at the current density of 0.25 A g(-1). Furthermore, such composite electrode materials show good rate capability and outstanding cycling stability up to 5000 times (only 10% loss). The present study provides a brand-new approach to design a high capacitance and stable supercapacitor electrode and the concept is extendable to other composite materials. (C) 2016 Elsevier B.V. All rights reserved. C1 [Yang, Ying; Yang, Feng; Hu, Hongru; Wang, Yue; Zhao, Hairui; Zeng, Dehong; Zhou, Biao; Hao, Shijie] China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China. [Lee, Sungsik] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Yang, Y (reprint author), 18 Fuxue Rd, Beijing 102249, Peoples R China. EM catalyticscience@163.com FU National Natural Science Foundation of China [21303229, 51471187, 51571211]; Beijing Natural Science Foundation [2152025, 2152026]; Science Foundation of China University of Petroleum, Beijing [2462013YJRC018, 2462013YJRC005]; U.S. DOE [DE-AC02-06CH11357] FX The authors gratefully acknowledge financial support from the National Natural Science Foundation of China (21303229, 51471187, 51571211), Beijing Natural Science Foundation (2152025, 2152026), and Science Foundation of China University of Petroleum, Beijing (2462013YJRC018, 2462013YJRC005). Use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory, supported by the U.S. DOE under Contract No. DE-AC02-06CH11357, is also acknowledged. NR 51 TC 0 Z9 0 U1 127 U2 127 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 1385-8947 EI 1873-3212 J9 CHEM ENG J JI Chem. Eng. J. PD JAN 1 PY 2017 VL 307 BP 583 EP 592 DI 10.1016/j.cej.2016.08.132 PG 10 WC Engineering, Environmental; Engineering, Chemical SC Engineering GA EB3VY UT WOS:000387298200062 ER PT J AU Ihlefeld, JF Michael, JR McKenzie, BB Scrymgeour, DA Maria, JP Paisley, EA Kitahara, AR AF Ihlefeld, Jon F. Michael, Joseph R. McKenzie, Bonnie B. Scrymgeour, David A. Maria, Jon-Paul Paisley, Elizabeth A. Kitahara, Andrew R. TI Domain imaging in ferroelectric thin films via channeling-contrast backscattered electron microscopy SO JOURNAL OF MATERIALS SCIENCE LA English DT Article ID ZIRCONATE-TITANATE CERAMICS; BARIUM-TITANATE; WALLS; DYNAMICS; CAPACITORS; CONDUCTION; CRYSTALS AB Ferroelastic domain walls provide opportunities for deterministically controlling mechanical, optical, electrical, and thermal energy. Domain wall characterization in micro- and nanoscale systems, where their spacing may be of the order of 100 nm or less is presently limited to only a few techniques, such as piezoresponse force microscopy and transmission electron microscopy. These respective techniques cannot, however, independently characterize domain polarization orientation and domain wall motion in technologically relevant capacitor structures or in a non-destructive manner, thus presenting a limitation of their utility. In this work, we show how backscatter scanning electron microscopy utilizing channeling contrast yield can image the ferroelastic domain structure of ferroelectric films with domain wall spacing as narrow as 10 nm. Combined with electron backscatter diffraction to identify grain orientations, this technique provides information on domain orientation and domain wall type that cannot be readily measured using conventional non-destructive methods. In addition to grain orientation identification, this technique enables dynamic domain structure changes to be observed in functioning capacitors utilizing electrodes that are transparent to the high-energy backscattered electrons. This non-destructive, high-resolution domain imaging technique is applicable to a wide variety of ferroelectric thin films and a multitude of material systems where nanometer-scale crystallographic twin characterization is required. C1 [Ihlefeld, Jon F.; Paisley, Elizabeth A.; Kitahara, Andrew R.] Sandia Natl Labs, Elect Opt & Nano Mat Dept, Albuquerque, NM 87185 USA. [Michael, Joseph R.; McKenzie, Bonnie B.] Sandia Natl Labs, Mat Performance & Characterizat Dept, Albuquerque, NM 87185 USA. [Scrymgeour, David A.] Sandia Natl Labs, Microsyst Sci & Technol Ctr, Albuquerque, NM 87185 USA. [Maria, Jon-Paul] North Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC 27695 USA. RP Ihlefeld, JF (reprint author), Sandia Natl Labs, Elect Opt & Nano Mat Dept, Albuquerque, NM 87185 USA. EM jihlefe@sandia.gov RI Scrymgeour, David/C-1981-2008 FU US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; NSF [DMR-1508191] FX Critical review of this manuscript by Dr. Stanley Chou is greatly appreciated. This research was supported by the Laboratory Directed Research and Development program at Sandia National Laboratories, a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. J-P.M. acknowledges support from NSF contract DMR-1508191. NR 38 TC 0 Z9 0 U1 19 U2 19 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0022-2461 EI 1573-4803 J9 J MATER SCI JI J. Mater. Sci. PD JAN PY 2017 VL 52 IS 2 BP 1071 EP 1081 DI 10.1007/s10853-016-0402-x PG 11 WC Materials Science, Multidisciplinary SC Materials Science GA EB2YA UT WOS:000387227300037 ER PT J AU Chen, CF Pokharel, R Brand, MJ Tegtmeier, EL Clausen, B Dombrowski, DE Ickes, TL Lebensohn, RA AF Chen, Ching-Fong Pokharel, Reeju Brand, Michael J. Tegtmeier, Eric L. Clausen, Bjorn Dombrowski, David E. Ickes, T. L. Lebensohn, Ricardo A. TI Processing and consolidation of copper/tungsten SO JOURNAL OF MATERIALS SCIENCE LA English DT Article ID POLYCRYSTALS; POWDERS; GRAINS; DAMAGE AB We developed a copper/tungsten (Cu/W) composite for mesoscale Materials Science applications using the novel High-Energy Diffraction Microscopy (HEDM) technique. Argon-atomized copper powder was selected as the starting raw powder and screened to remove the extremely large particle fraction. Tungsten particles were collected by milling and screening the -325 mesh tungsten powder between 500 and 635 mesh sieves. Hot pressing of screened Cu powder was performed at 900 A degrees C in Ar/4 %H-2 atmosphere. XRD and ICP results show that the hot-pressed Cu sample consists of about 5 vol% Cu2O, which is caused by the presence of oxygen on the surface of the starting Cu powder. Hot pressing the copper powder in a pure hydrogen atmosphere was successful in removing most of the surface oxygen. This process was also implemented for hot pressing the Cu/W composite. The density of the Cu/W composites hot pressed at 950 A degrees C in pure hydrogen was about 94 % of the theoretical density (TD). The hot-pressed Cu/W composites were further hot isostatic pressed at 1050 A degrees C in argon atmosphere, which results in 99.6 % of the TD with the designed Cu grain size and W particle distribution. Tensile specimens with D-notch were machined using the wire EDM method. The processing and consolidation of these materials will be discussed in detail. The HEDM images are also showed and discussed. C1 [Chen, Ching-Fong; Pokharel, Reeju; Brand, Michael J.; Tegtmeier, Eric L.; Clausen, Bjorn; Dombrowski, David E.; Lebensohn, Ricardo A.] Los Alamos Natl Lab, Mat Sci & Technol Div, POB 1663, Los Alamos, NM 87545 USA. [Ickes, T. L.] Los Alamos Natl Lab, Appl Engn Technol Div, Los Alamos, NM 87545 USA. RP Chen, CF (reprint author), Los Alamos Natl Lab, Mat Sci & Technol Div, POB 1663, Los Alamos, NM 87545 USA. EM cchen@lanl.gov RI Lebensohn, Ricardo/A-2494-2008 OI Lebensohn, Ricardo/0000-0002-3152-9105 FU LANL's Laboratory Directed Research and Development (LDRD) program [20140114DR] FX This work was financially supported by LANL's Laboratory Directed Research and Development (LDRD) program (Project 20140114DR). The authors would like to thank Franklin Fierro for allowing the use of wire EDM for the samples and specimens as well as the tensile testing performed by Manny Lovato. The use of F2 Beamline at CHESS is acknowledged. The authors also thank Darren Dale for assisting with HEDM measurements at CHESS, and M.K.A. Koker for assisting with FABLE software. NR 12 TC 0 Z9 0 U1 4 U2 4 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0022-2461 EI 1573-4803 J9 J MATER SCI JI J. Mater. Sci. PD JAN PY 2017 VL 52 IS 2 BP 1172 EP 1182 DI 10.1007/s10853-016-0413-7 PG 11 WC Materials Science, Multidisciplinary SC Materials Science GA EB2YA UT WOS:000387227300046 ER PT J AU Meezan, NB Edwards, MJ Hurricane, OA Patel, PK Callahan, DA Hsing, WW Town, RPJ Albert, F Amendt, PA Hopkins, LFB Bradley, DK Casey, DT Clark, DS Dewald, EL Dittrich, TR Divol, L Doppner, T Field, JE Haan, SW Hall, GN Hammel, BA Hinkel, DE Ho, DD Hohenberger, M Izumi, N Jones, OS Khan, SF Kline, JL Kritcher, AL Landen, OL LePape, S Ma, T MacKinnon, AJ MacPhee, AG Masse, L Milovich, JL Nikroo, A Pak, A Park, HS Peterson, JL Robey, HF Ross, JS Salmonson, JD Smalyuk, VA Spears, BK Stadermann, M Suter, LJ Thomas, CA Tommasini, R Turnbull, DP Weber, CR AF Meezan, N. B. Edwards, M. J. Hurricane, O. A. Patel, P. K. Callahan, D. A. Hsing, W. W. Town, R. P. J. Albert, F. Amendt, P. A. Hopkins, L. F. Berzak Bradley, D. K. Casey, D. T. Clark, D. S. Dewald, E. L. Dittrich, T. R. Divol, L. Doppner, T. Field, J. E. Haan, S. W. Hall, G. N. Hammel, B. A. Hinkel, D. E. Ho, D. D. Hohenberger, M. Izumi, N. Jones, O. S. Khan, S. F. Kline, J. L. Kritcher, A. L. Landen, O. L. LePape, S. Ma, T. MacKinnon, A. J. MacPhee, A. G. Masse, L. Milovich, J. L. Nikroo, A. Pak, A. Park, H-S Peterson, J. L. Robey, H. F. Ross, J. S. Salmonson, J. D. Smalyuk, V. A. Spears, B. K. Stadermann, M. Suter, L. J. Thomas, C. A. Tommasini, R. Turnbull, D. P. Weber, C. R. TI Indirect drive ignition at the National Ignition Facility SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE inertial confinement fusion; lasers; plasmas ID INERTIAL-CONFINEMENT FUSION; ACCELERATION; INSTABILITY; IMPLOSION AB This paper reviews scientific results from the pursuit of indirect drive ignition on the National Ignition Facility (NIF) and describes the program's forward looking research directions. In indirect drive on the NIF, laser beams heat an x-ray enclosure called a hohlraum that surrounds a spherical pellet. X-ray radiation ablates the surface of the pellet, imploding a thin shell of deuterium/ tritium (DT) that must accelerate to high velocity (v > 350 km s(-1)) and compress by a factor of several thousand. Since 2009, substantial progress has been made in understanding the major challenges to ignition: Rayleigh Taylor (RT) instability seeded by target imperfections; and low-mode asymmetries in the hohlraum x-ray drive, exacerbated by laser-plasma instabilities (LPI). Requirements on velocity, symmetry, and compression have been demonstrated separately on the NIF but have not been achieved simultaneously. We now know that the RT instability, seeded mainly by the capsule support tent, severely degraded DT implosions from 2009-2012. Experiments using a ` high-foot' drive with demonstrated lower RT growth improved the thermonuclear yield by a factor of 10, resulting in yield amplification due to alpha particle heating by more than a factor of 2. However, large time dependent drive asymmetry in the LPI-dominated hohlraums remains unchanged, preventing further improvements. High fidelity 3D hydrodynamic calculations explain these results. Future research efforts focus on improved capsule mounting techniques and on hohlraums with little LPI and controllable symmetry. In parallel, we are pursuing improvements to the basic physics models used in the design codes through focused physics experiments. C1 [Meezan, N. B.; Edwards, M. J.; Hurricane, O. A.; Patel, P. K.; Callahan, D. A.; Hsing, W. W.; Town, R. P. J.; Albert, F.; Amendt, P. A.; Hopkins, L. F. Berzak; Bradley, D. K.; Casey, D. T.; Clark, D. S.; Dewald, E. L.; Dittrich, T. R.; Divol, L.; Doppner, T.; Field, J. E.; Haan, S. W.; Hall, G. N.; Hammel, B. A.; Hinkel, D. E.; Ho, D. D.; Hohenberger, M.; Izumi, N.; Jones, O. S.; Khan, S. F.; Kritcher, A. L.; Landen, O. L.; LePape, S.; Ma, T.; MacPhee, A. G.; Masse, L.; Milovich, J. L.; Nikroo, A.; Pak, A.; Park, H-S; Peterson, J. L.; Robey, H. F.; Ross, J. S.; Salmonson, J. D.; Smalyuk, V. A.; Spears, B. K.; Stadermann, M.; Suter, L. J.; Thomas, C. A.; Tommasini, R.; Weber, C. R.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. [Kline, J. L.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [MacKinnon, A. J.] SLAC Natl Accelerator Lab, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. [Turnbull, D. P.] Univ Rochester, Laser Energet Lab, 250 East River Rd, Rochester, NY 14623 USA. RP Meezan, NB (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM meezan1@llnl.gov RI Albert, Felicie/G-2645-2013; Tommasini, Riccardo/A-8214-2009 OI Tommasini, Riccardo/0000-0002-1070-3565 FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 79 TC 1 Z9 1 U1 48 U2 48 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD JAN PY 2017 VL 59 IS 1 SI SI AR 014021 DI 10.1088/0741-3335/59/1/014021 PG 13 WC Physics, Fluids & Plasmas SC Physics GA EB4IP UT WOS:000387334900002 ER PT J AU Furnish, TA Mehta, A Van Campen, D Bufford, DC Hattar, K Boyce, BL AF Furnish, T. A. Mehta, A. Van Campen, D. Bufford, D. C. Hattar, K. Boyce, B. L. TI The onset and evolution of fatigue-induced abnormal grain growth in nanocrystalline Ni-Fe SO JOURNAL OF MATERIALS SCIENCE LA English DT Article ID TRANSMISSION ELECTRON-MICROSCOPE; ROTATIONAL DEFORMATION; MECHANICAL-PROPERTIES; PLASTIC-DEFORMATION; FRACTURE-TOUGHNESS; CYCLIC DEFORMATION; THERMAL-STABILITY; BOUNDARY MOTION; BEHAVIOR; METALS AB Conventional structural metals suffer from fatigue-crack initiation through dislocation activity which forms persistent slip bands leading to notch-like extrusions and intrusions. Ultrafine-grained and nanocrystalline metals can potentially exhibit superior fatigue-crack initiation resistance by suppressing these cumulative dislocation activities. Prior studies on these metals have confirmed improved high-cycle fatigue performance. In the case of nano-grained metals, analyses of subsurface crack initiation sites have indicated that the crack nucleation is associated with abnormally large grains. However, these post-mortem analyses have led to only speculation about when abnormal grain growth occurs (e.g., during fatigue, after crack initiation, or during crack growth). In this study, a recently developed synchrotron X-ray diffraction technique was used to detect the onset and progression of abnormal grain growth during stress-controlled fatigue loading. This study provides the first direct evidence that the grain coarsening is cyclically induced and occurs well before final fatigue failure-our results indicate that the first half of the fatigue life was spent prior to the detectable onset of abnormal grain growth, while the second half was spent coarsening the nanocrystalline structure and cyclically deforming the abnormally large grains until crack initiation. Post-mortem fractography, coupled with cycle-dependent diffraction data, provides the first details regarding the kinetics of this abnormal grain growth process during high-cycle fatigue testing. Precession electron diffraction images collected in a transmission electron microscope after the in situ fatigue experiment also confirm the X-ray evidence that the abnormally large grains contain substantial misorientation gradients and sub-grain boundaries. C1 [Furnish, T. A.; Boyce, B. L.] Sandia Natl Labs, Mat Sci & Engn, POB 5800, Albuquerque, NM 87185 USA. [Mehta, A.; Van Campen, D.] Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA. [Bufford, D. C.; Hattar, K.] Sandia Natl Labs, Phys Chem & Nano Sci, Albuquerque, NM 87185 USA. RP Boyce, BL (reprint author), Sandia Natl Labs, Mat Sci & Engn, POB 5800, Albuquerque, NM 87185 USA. EM blboyce@sandia.gov FU United States Department of Energy, Office of Basic Energy Sciences (BES), Division of Materials Science and Engineering [15013170]; United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was funded by the United States Department of Energy, Office of Basic Energy Sciences (BES) (Grant No. 15013170), Division of Materials Science and Engineering. X-ray diffraction experiments were performed at the Stanford Synchrotron Radiation Lightsource, an Office of Science User Facility operated for the United States Department of Energy by Stanford University. FIB notch preparation and electron microscopy were performed under proposal numbers C2014B0049 and U2015B0093 at the Center for Integrated Nanotechnologies, a United States Department of Energy, Office of Basic Energy Sciences User Facility. The authors thank Drs. John Sharon, Cristian Arrington, and Jamin Pillars for material synthesis and Patricia Dickerson for TEM sample preparation via FIB. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. NR 51 TC 0 Z9 0 U1 30 U2 30 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0022-2461 EI 1573-4803 J9 J MATER SCI JI J. Mater. Sci. PD JAN PY 2017 VL 52 IS 1 BP 46 EP 59 DI 10.1007/s10853-016-0437-z PG 14 WC Materials Science, Multidisciplinary SC Materials Science GA EA7CL UT WOS:000386785600003 ER PT J AU Fowler, TK Ryutov, D AF Fowler, T. Kenneth Ryutov, Dmitri TI Richard Freeman Post (14 November 1918-7 April 2015) Obituary SO NUCLEAR FUSION LA English DT Biographical-Item C1 [Fowler, T. Kenneth] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Ryutov, Dmitri] Lawrence Livermore Natl Lab, Lawrence, KS USA. RP Fowler, TK (reprint author), Univ Calif Berkeley, Berkeley, CA 94720 USA. EM Fowler5@aol.com; ryutov1@llnl.gov NR 3 TC 0 Z9 0 U1 3 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2017 VL 57 IS 1 AR 010401 DI 10.1088/0029-5515/57/1/010401 PG 1 WC Physics, Fluids & Plasmas SC Physics GA DZ8NG UT WOS:000386126500001 ER PT J AU Frassinetti, L Beurskens, MNA Saarelma, S Boom, JE Delabie, E Flanagan, J Kempenaars, M Giroud, C Lomas, P Meneses, L Maggi, CS Menmuir, S Nunes, I Rimini, F Stefanikova, E Urano, H Verdoolaege, G AF Frassinetti, L. Beurskens, M. N. A. Saarelma, S. Boom, J. E. Delabie, E. Flanagan, J. Kempenaars, M. Giroud, C. Lomas, P. Meneses, L. Maggi, C. S. Menmuir, S. Nunes, I. Rimini, F. Stefanikova, E. Urano, H. Verdoolaege, G. CA JET Contributors TI Global and pedestal confinement and pedestal structure in dimensionless collisionality scans of low-triangularity H-mode plasmas in JET-ILW SO NUCLEAR FUSION LA English DT Article DE JET-ILW; confinement; collisionality; pedestal; stability ID ITER-LIKE WALL; DIII-D; NONDIMENSIONAL TRANSPORT; ENERGY CONFINEMENT; EDGE; TOKAMAK; INSTABILITIES; DENSITY; PHYSICS; BETA AB A dimensionless collisionality scan in low-triangularity plasmas in the Joint European Torus with the ITER-like wall (JET-ILW) has been performed. The increase of the normalized energy confinement (defined as the ratio between thermal energy confinement and Bohm confinement time) with decreasing collisionality is observed. Moreover, at low collisionality, a confinement factor H-98, comparable to JET-C, is achieved. At high collisionality, the low normalized confinement is related to a degraded pedestal stability and a reduction in the density-profile peaking. The increase of normalized energy confinement is due to both an increase in the pedestal and in the core regions. The improvement in the pedestal is related to the increase of the stability. The improvement in the core is driven by (i) the core temperature increase via the temperature-profile stiffness and by (ii) the density-peaking increase driven by the low collisionality. Pedestal stability analysis performed with the ELITE (edge-localized instabilities in tokamak equilibria) code has a reasonable qualitative agreement with the experimental results. An improvement of the pedestal stability with decreasing collisionality is observed. The improvement is ascribed to the reduction of the pedestal width, the increase of the bootstrap current and the reduction of the relative shift between the positions of the pedestal density and pedestal temperature. The EPED1 model predictions for the pedestal pressure height are qualitatively well correlated with the experimental results. Quantitatively, EPED1 overestimates the experimental pressure by 15-35%. In terms of the pedestal width, a correct agreement (within 10-15%) between the EPED1 and the experimental width is found at low collisionality. The experimental pedestal width increases with collisionality. Nonetheless, an extrapolation to low-collisionality values suggests that the width predictions from the KBM constraint are reasonable for ITER. C1 [Frassinetti, L.; Beurskens, M. N. A.; Saarelma, S.; Boom, J. E.; Delabie, E.; Flanagan, J.; Kempenaars, M.; Giroud, C.; Lomas, P.; Meneses, L.; Maggi, C. S.; Menmuir, S.; Nunes, I.; Rimini, F.; Stefanikova, E.; Urano, H.; Verdoolaege, G.; JET Contributors] EUROfus Consortium, Culham Sci Ctr, JET, Abingdon OX14 3DB, Oxon, England. [Frassinetti, L.; Stefanikova, E.] KTH Royal Inst Technol, Div Fus Plasma Phys, Stockholm, SE, Sweden. [Beurskens, M. N. A.] Max Planck Inst Plasma Phys, D-17491 Greifswald, Germany. [Beurskens, M. N. A.; Saarelma, S.; Flanagan, J.; Kempenaars, M.; Giroud, C.; Lomas, P.; Maggi, C. S.; Menmuir, S.; Rimini, F.] Culham Sci Ctr, CCFE, Abingdon OX14 3DB, Oxon, England. [Boom, J. E.] Max Planck Inst Plasma Phys, Boltzmannstr 2, D-85748 Garching, Germany. [Delabie, E.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Meneses, L.; Nunes, I.] Univ Lisbon, IST, Inst Plasmas & Fusao Nucl, P-1049001 Lisbon, Portugal. [Urano, H.] Japan Atom Energy Agcy, Naka Fus Inst, Naka, Ibaraki 3110193, Japan. [Verdoolaege, G.] Univ Ghent, Dept Appl Phys, Sint Pietersnieuwstr 41, B-9000 Ghent, Belgium. [Verdoolaege, G.] Royal Mil Acad LPP ERM KMS, Plasma Phys Lab, Ave Renaissancelaan 30, B-1000 Brussels, Belgium. RP Frassinetti, L (reprint author), EUROfus Consortium, Culham Sci Ctr, JET, Abingdon OX14 3DB, Oxon, England.; Frassinetti, L (reprint author), KTH Royal Inst Technol, Div Fus Plasma Phys, Stockholm, SE, Sweden. EM lorenzo.frassinetti@ee.kth.se RI Nunes, Isabel/D-1627-2017; OI Frassinetti, Lorenzo/0000-0002-9546-4494; Nunes, Isabel/0000-0003-0542-1982 FU Euratom research and training programme [633053] FX This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. NR 91 TC 0 Z9 0 U1 10 U2 10 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2017 VL 57 IS 1 AR 061012 DI 10.1088/0029-5515/57/1/016012 PG 16 WC Physics, Fluids & Plasmas SC Physics GA DZ8NI UT WOS:000386126700004 ER PT J AU Gobbin, M Valisa, M White, RB Cester, D Marrelli, L Nocente, M Piovesan, P Stevanato, L Puiatti, ME Zuin, M AF Gobbin, M. Valisa, M. White, R. B. Cester, D. Marrelli, L. Nocente, M. Piovesan, P. Stevanato, L. Puiatti, M. E. Zuin, M. TI Runaway electron mitigation by applied magnetic perturbations in RFX-mod tokamak plasmas SO NUCLEAR FUSION LA English DT Article DE runaway electrons; tokamak; disruption; MHD; magnetic perturbations ID DIII-D AB Thanks to its advanced system for the control of magnetohydrodynamic modes, the RFX-mod device run as a tokamak is particularly suited to the study of the possible impact on runaway electron (RE) de-confinement in response to applied magnetic perturbations. This paper shows that during the flat-top phase in RFX-mod discharges, with a plasma current of I-p similar to 150 kA and a low density (n(e)< 10(19) m(-3)), the amount of REs scales with the m = 2, n = 1 perturbation both in q(a) < 2 and q(a) > 2 plasmas. Similar results have also been obtained in post-disruption phases, but still with limited statistics. The mechanisms generating REs and the effect of magnetic perturbation (MP) on their confinement are interpreted by numerical simulations with the relativistic guiding center code ORBIT. The role played by different magnetic equilibria on the energy of REs and on their loss rates is investigated. ORBIT simulations indicate that RE-enhanced losses are associated with a raised level of stochasticity, the effect being more pronounced when the MP amplitude is higher and internally resonant. C1 [Gobbin, M.; Valisa, M.; Marrelli, L.; Piovesan, P.; Puiatti, M. E.; Zuin, M.] Assoc EURATOM ENEA Fus Corso Stati Uniti 4, Consorzio RFX, I-35127 Padua, Italy. [White, R. B.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Cester, D.; Stevanato, L.] Univ Padua, Dipartimento Fis, Padua, Italy. [Nocente, M.] Univ Milano Bicocca, Dipartimento Fis, Milan, Italy. RP Gobbin, M (reprint author), Assoc EURATOM ENEA Fus Corso Stati Uniti 4, Consorzio RFX, I-35127 Padua, Italy. EM marco.gobbin@igi.cnr.it FU European Union Horizon 2020 research and innovation programme [633053] FX We would like to thank P. Zanca for computing the eigen-function modes used in the simulations. The relativistic version of ORBIT was developed in collaboration with R.B. White during a visit to the Princeton Plasma Physics Laboratory (Princeton, NJ, USA). This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the European Union Horizon 2020 research and innovation programme under grant agreement number 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission. NR 36 TC 0 Z9 0 U1 6 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2017 VL 57 IS 1 AR 016014 DI 10.1088/0029-5515/57/1/016014 PG 16 WC Physics, Fluids & Plasmas SC Physics GA EA3GT UT WOS:000386490700002 ER PT J AU Ma, CH Xu, XQ AF Ma, C. H. Xu, X. Q. TI Global kinetic ballooning mode simulations in BOUT++ SO NUCLEAR FUSION LA English DT Article DE KBM; ELMs; turbulence ID TOKAMAK; TRANSPORT; STABILITY; PLASMAS; SHEAR; BETA AB We report on simulation results of a 3 + 1 gyro-Landau-fluid (GLF) model in BOUT++ framework, which contributes to increasing the physics understanding of the edge turbulence. We find that there is no second stability region of kinetic ballooning modes (KBM) in the concentric circular geometry. The first unstable beta of KBM decreases below the ideal ballooning mode threshold with increasing eta(i). In order to study the KBM in the real tokamak equilibrium, we find that the approximation of shifted circular geometry (beta << epsilon(2)) is not valid for a high beta global equilibrium near the second stability region of KBM. Thus we generate a series of real equilibria from a global equilibrium solver CORSICA, including both Shafranov shift and elongation effects, but not including bootstrap current. In these real equilibria, the second stability region of KBM are observed in our global linear simulations. The most unstable mode for different beta are the same while the mode number spectrum near the second stability region is wider than the case near the first stability region. The nonlinear simulations show that the energy loss of an ELM keeps increasing with beta, because the linear drive of the turbulence remains strong for the case near the second stability region during profile evolution. C1 [Ma, C. H.] Peking Univ, Fus Simulat Ctr, Sch Phys, Beijing, Peoples R China. [Ma, C. H.] Peking Univ, State Key Lab Nucl Phys & Technol, Sch Phys, Beijing, Peoples R China. [Ma, C. H.; Xu, X. Q.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Ma, CH (reprint author), Peking Univ, Fus Simulat Ctr, Sch Phys, Beijing, Peoples R China.; Ma, CH (reprint author), Peking Univ, State Key Lab Nucl Phys & Technol, Sch Phys, Beijing, Peoples R China. EM chma@pku.edu.cn FU US DoE [DE-AC52-7NA27344]; NSFC [11261140326]; ITER-China Program [2013GB111000, 2013GB112006] FX The authors wish to acknowledge P.B. Snyder, P. Diamond, A. Dimits, M.V. Umansky, I. Joseph, and X.G. Wang for useful discussions. This work was performed under the auspices of the US DoE by LLNL under Contract DE-AC52-7NA27344 and is supported by NSFC (11261140326), and the ITER-China Program (2013GB111000, 2013GB112006). NR 27 TC 0 Z9 0 U1 7 U2 7 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2017 VL 57 IS 1 AR 016002 DI 10.1088/0029-5515/57/1/016002 PG 10 WC Physics, Fluids & Plasmas SC Physics GA DZ2HS UT WOS:000385663500001 ER PT J AU Pace, DC Collins, CS Crowley, B Grierson, BA Heidbrink, WW Pawley, C Rauch, J Scoville, JT Van Zeeland, MA Zhu, YB AF Pace, D. C. Collins, C. S. Crowley, B. Grierson, B. A. Heidbrink, W. W. Pawley, C. Rauch, J. Scoville, J. T. Van Zeeland, M. A. Zhu, Y. B. CA DIII-D Team TI Control of power, torque, and instability drive using in-shot variable neutral beam energy in tokamaks SO NUCLEAR FUSION LA English DT Letter DE neutral beam; tokamak; Alfven wave; plasma control ID INJECTORS; SYSTEM; DESIGN AB A first-ever demonstration of controlling power and torque injection through time evolution of neutral beam energy has been achieved in recent experiments at the DIII-D tokamak (Luxon 2002 Nucl. Fusion 42 614). Pre-programmed waveforms for the neutral beam energy produce power and torque inputs that can be separately and continuously controlled. Previously, these inputs were tailored using on/off modulation of neutral beams resulting in large perturbations (e.g. power swings of over 1 MW). The new method includes, importantly for experiments, the ability to maintain a fixed injected power while varying the torque. In another case, different beam energy waveforms (in the same plasma conditions) produce significant changes in the observed spectrum of beam ion-driven instabilities. Measurements of beam ion loss show that one energy waveform results in the complete avoidance of coherent losses due to Alfvenic instabilities. This new method of neutral beam operation is intended for further application in a variety of DIII-D experiments including those concerned with high-performance steady state scenarios, fast particle effects, and transport in the low torque regime. Developing this capability would provide similar benefits and improved plasma control for other magnetic confinement fusion facilities. C1 [Pace, D. C.; Crowley, B.; Pawley, C.; Rauch, J.; Scoville, J. T.; Van Zeeland, M. A.] Gen Atom Co, POB 85608, San Diego, CA 92186 USA. [Collins, C. S.; Heidbrink, W. W.; Zhu, Y. B.] Univ Calif Irvine, Irvine, CA 92697 USA. [Grierson, B. A.] Princeton Univ, Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. RP Pace, DC (reprint author), Gen Atom Co, POB 85608, San Diego, CA 92186 USA. EM pacedc@fusion.gat.com NR 25 TC 0 Z9 0 U1 11 U2 11 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2017 VL 57 IS 1 AR 014001 DI 10.1088/0029-5515/57/1/014001 PG 6 WC Physics, Fluids & Plasmas SC Physics GA DZ2HZ UT WOS:000385664200001 ER PT J AU Wingen, A Wilcox, RS Cianciosa, MR Seal, SK Unterberg, EA Hanson, JM Hirshman, SP Lao, LL Logan, NC Paz-Soldan, C Shafer, MW AF Wingen, A. Wilcox, R. S. Cianciosa, M. R. Seal, S. K. Unterberg, E. A. Hanson, J. M. Hirshman, S. P. Lao, L. L. Logan, N. C. Paz-Soldan, C. Shafer, M. W. TI Use of reconstructed 3D VMEC equilibria to match effects of toroidally rotating discharges in DIII-D SO NUCLEAR FUSION LA English DT Article DE VMEC; DIII-D; equilibrium reconstruction; plasma response ID TOKAMAKS AB A technique for tokamak equilibrium reconstructions is used for multiple DIII-D discharges, including L-mode and H-mode cases when weakly 3D fields (delta B/B similar to 10(-3)) are applied. The technique couples diagnostics to the non-linear, ideal MHD equilibrium solver VMEC, using the V3FIT code, to find the most likely 3D equilibrium based on a suite of measurements. It is demonstrated that V3FIT can be used to find non-linear 3D equilibria that are consistent with experimental measurements of the plasma response to very weak 3D perturbations, as well as with 2D profile measurements. Observations at DIII-D show that plasma rotation larger than 20 krad s(-1) changes the relative phase between the applied 3D fields and the measured plasma response. Discharges with low averaged rotation (10 krad s(-1)) and peaked rotation profiles (40 krad s(-1)) are reconstructed. Similarities and differences to forward modeled VMEC equilibria, which do not include rotational effects, are shown. Toroidal phase shifts of up to 30 degrees are found between the measured and forward modeled plasma responses at the highest values of rotation. The plasma response phases of reconstructed equilibra on the other hand match the measured ones. This is the first time V3FIT has been used to reconstruct weakly 3D tokamak equilibria. C1 [Wingen, A.; Wilcox, R. S.; Cianciosa, M. R.; Seal, S. K.; Unterberg, E. A.; Hirshman, S. P.; Shafer, M. W.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Hanson, J. M.] Columbia Univ, New York, NY USA. [Lao, L. L.; Paz-Soldan, C.] Gen Atom, POB 85608, San Diego, CA USA. [Logan, N. C.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. RP Wingen, A (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM wingen@fusion.gat.com OI Shafer, Morgan/0000-0001-9808-6305 FU U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences [DE-AC05-00OR22725, DE-FG02-04ER54761, DE-FC02-04ER54698, DE-AC02-09CH11466] FX This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences, using the DIII-D National Fusion Facility, a DOE Office of Science user facility under awards, DE-AC05-00OR22725, DE-FG02-04ER54761, DE-FC02-04ER54698 and DE-AC02-09CH11466. DIII-D data shown in this paper can be obtained in digital format by following the links at https://fusion.gat.com/global.D3D_DMP. This work used resources of the Oak Ridge Leadership Computing Facility. NR 22 TC 0 Z9 0 U1 6 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2017 VL 57 IS 1 AR 016013 DI 10.1088/0029-5515/57/1/016013 PG 10 WC Physics, Fluids & Plasmas SC Physics GA EA3GT UT WOS:000386490700001 ER PT J AU Franek, JB Nogami, SH Koepke, ME Demidov, VI Barnat, EV AF Franek, J. B. Nogami, S. H. Koepke, M. E. Demidov, V. I. Barnat, E. V. TI Dynamics of atomic kinetics in a pulsed positive-column discharge at 100 Pa SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE optical emission spectroscopy (OES); reduced electric field; metastable argon atoms; emission-line ratio; pulsed DC plasma ID ELECTRONS AB Temporal measurements of the electron density, metastable-atom density, and reduced electric field demonstrate that four orders of magnitude variation in the dynamic range of the electron-atom collision-induced excitation rates takes place during the 2.0 kV height, 40 mu s duration repeating pulse applied to a 100 Pa (1 Torr), argon positive column in a hollow-cathode discharge. Correlation between metastable-atom density and emission-line ratio is demonstrated to be sufficiently reliable to infer one quantity based on the measurement of the other quantity during the Initiation, Transient, and Post-Transient spectroscopic stages of the pulse. Observed emission-line ratio and the predicted emission-line ratio are in quantitative agreement with each other in the Transient and Post-Transient stages of the discharge and are in qualitative agreement with each other in the Initiation stage of the discharge. Reasonable assumptions regarding the interpretation of the electron energy probability function (EEPF), as it starts off being Druyvesteyn and becomes more Maxwellian later with the increasing electron density, is key to interpreting the correlation and explaining the temporal behavior of the emission-line ratio in all stages of the discharge. C1 [Franek, J. B.; Nogami, S. H.; Koepke, M. E.; Demidov, V. I.] West Virginia Univ, Dept Phys & Astron, Morgantown, WV 26505 USA. [Demidov, V. I.] ITMO Univ, St Petersburg 197101, Russia. [Barnat, E. V.] Sandia Natl Labs, Lasers Opt & Remote Sensing Dept, Albuquerque, NM 87123 USA. RP Franek, JB (reprint author), West Virginia Univ, Dept Phys & Astron, Morgantown, WV 26505 USA. EM jfranek@mix.wvu.edu RI Demidov, Vladimir/A-4247-2013 OI Demidov, Vladimir/0000-0002-2672-7684 FU US Department of Energy Office of Fusion Energy Sciences [DE-SC0001939, DE-SC0012515]; US Department of Energy Office of Fusion Energy Sciences (SCGSR); ORAU [DE-AC05-06OR23100]; US DOE NNSA [DE-AC04-94AL85000] FX The authors gratefully acknowledge financial support of this work by the US Department of Energy Office of Fusion Energy Sciences (DE-SC0001939, DE-SC0012515, and SCGSR). Office of Science Graduate Student Research (SCGSR) program is administered by ORISE which is managed by ORAU under contract number DE-AC05-06OR23100. A part of this research was performed while one author (VID) held a National Research Council Research Associateship Award at AFRL, Wright-Patterson Air Force Base, OH. Sandia National Laboratories is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the US DOE NNSA under contract DE-AC04-94AL85000. NR 12 TC 0 Z9 0 U1 5 U2 5 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD JAN PY 2017 VL 59 IS 1 SI SI AR 014005 DI 10.1088/0741-3335/59/1/014005 PG 5 WC Physics, Fluids & Plasmas SC Physics GA EA4PE UT WOS:000386594300005 ER PT J AU Frassinetti, L Saarelma, S Lomas, P Nunes, I Rimini, F Beurskens, MNA Bilkova, P Boom, JE de la Luna, E Delabie, E Drewelow, P Flanagan, J Garzotti, L Giroud, C Hawks, N Joffrin, E Kempenaars, M Kim, HT Kruezi, U Loarte, A Lomanowski, B Lupelli, I Meneses, L Maggi, CF Menmuir, S Peterka, M Rachlew, E Romanelli, M Stefanikova, E AF Frassinetti, L. Saarelma, S. Lomas, P. Nunes, I. Rimini, F. Beurskens, M. N. A. Bilkova, P. Boom, J. E. de la Luna, E. Delabie, E. Drewelow, P. Flanagan, J. Garzotti, L. Giroud, C. Hawks, N. Joffrin, E. Kempenaars, M. Kim, Hyun-Tae Kruezi, U. Loarte, A. Lomanowski, B. Lupelli, I. Meneses, L. Maggi, C. F. Menmuir, S. Peterka, M. Rachlew, E. Romanelli, M. Stefanikova, E. CA JET Contributors TI Dimensionless scalings of confinement, heat transport and pedestal stability in JET-ILW and comparison with JET-C SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE JET-ILW; dimensionless scaling; pedestal; confinement; pedestal stability; heat transport ID ELMY H-MODE; DENSITY PEAKING; ASDEX UPGRADE; DIII-D; NONDIMENSIONAL TRANSPORT; ENERGY CONFINEMENT; ASPECT RATIO; BETA; COLLISIONALITY; ELECTRON AB Three dimensionless scans in the normalized Larmor radius rho*, normalized collisionality nu* and normalized plasma pressure beta have been performed in JET with the ITER-like wall (JET-ILW). The normalized energy confinement and the thermal diffusivity exhibit a scaling with rho* consistent with the earlier results obtained in the carbon wall JET (JET-C) and with a gyro-Bohm scaling. In the pedestal, experimental results show that the stability is not dependent on rho*, qualitatively in agreement with the peeling-ballooning (P-B) model. The nu* dimensionless scaling shows that JET-ILW normalized confinement has a stronger dependence on collisionality than JET-C. This leads to a reduction of the difference in the confinement between JET-ILW and JET-C to approximate to 10% at low nu*. The pedestal stability shows an improvement with decreasing nu*. This is ascribed to the increase of the bootstrap current, to the reduction of the pedestal width and to the reduction of the relative shift between pedestal density and temperature position. The beta dimensionless scan shows that, at low collisionality, JET-ILW normalized confinement has no clear dependence with beta, in agreement with part of the earlier scalings. At high collisionality, a reduction of the normalized confinement with increasing beta is observed. This behaviour is driven mainly by the pedestal where the stability is reduced with increasing beta. The P-B analysis shows that the stability reduction with increasing beta at high nu* is due to the destabilizing effect of the increased relative shift. C1 Culham Sci Ctr, EUROfus Consortium, JET, Abingdon OX14 3DB, Oxon, England. [Frassinetti, L.; Stefanikova, E.] KTH Royal Inst Technol, Div Fus Plasma Phys, SE-10691 Stockholm, Sweden. [Saarelma, S.; Lomas, P.; Rimini, F.; Drewelow, P.; Flanagan, J.; Garzotti, L.; Giroud, C.; Hawks, N.; Joffrin, E.; Kempenaars, M.; Kim, Hyun-Tae; Kruezi, U.; Lupelli, I.; Maggi, C. F.; Menmuir, S.; Romanelli, M.] Culham Sci Ctr, CCFE, Abingdon OX14 3DB, Oxon, England. [Nunes, I.; Meneses, L.] Univ Lisbon, Inst Plasmas & Fusao Nucl, IST, P-1049001 Lisbon, Portugal. [Beurskens, M. N. A.] Max Planck Inst Plasma Phys, D-17491 Greifswald, Germany. [Boom, J. E.] Max Planck Inst Plasma Phys, Boltzmannstr 2, D-85748 Garching, Germany. [de la Luna, E.] CIEMAT, Lab Nacl Fus, Madrid 28040, Spain. [Delabie, E.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Loarte, A.] ITER Org, Plasma Operat Directorate, F-13115 St Paul Les Durance, France. [Lomanowski, B.] Aalto Univ, TEKES, Espoo, Finland. [Bilkova, P.; Peterka, M.] AS CR, Vvi, Inst Plasma Phys, Prague, Czech Republic. [Rachlew, E.] KTH Royal Inst Technol, Dept Phys, SE-10691 Stockholm, Sweden. RP Frassinetti, L (reprint author), KTH Royal Inst Technol, Div Fus Plasma Phys, SE-10691 Stockholm, Sweden. EM lorenzo.frassinetti@ee.kth.se RI Peterka, Matej/G-2899-2014; Nunes, Isabel/D-1627-2017; OI Peterka, Matej/0000-0003-4352-8895; Frassinetti, Lorenzo/0000-0002-9546-4494; Nunes, Isabel/0000-0003-0542-1982 FU Euratom research and training programme [633053] FX This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euratom research and training programme 2014-2018 under grant agreement No 633053. The views and opinions expressed herein do not necessarily reflect those of the European Commission NR 71 TC 0 Z9 0 U1 8 U2 8 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD JAN PY 2017 VL 59 IS 1 SI SI AR 014014 DI 10.1088/0741-3335/59/1/014014 PG 12 WC Physics, Fluids & Plasmas SC Physics GA EA4PE UT WOS:000386594300014 ER PT J AU Kurki-Suonio, T Sarkimaki, K Akaslompolo, S Varje, J Liu, Y Sipila, S Asunta, O Hirvijoki, E Snicker, A Terava, J Cavinato, M Gagliardi, M Parail, V Saibene, G AF Kurki-Suonio, T. Sarkimaki, K. Akaslompolo, S. Varje, J. Liu, Y. Sipila, S. Asunta, O. Hirvijoki, E. Snicker, A. Terava, J. Cavinato, M. Gagliardi, M. Parail, V. Saibene, G. TI Protecting ITER walls: fast ion power loads in 3D magnetic field SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article DE fast ion confinement; non-axisymmetric magnetic field; 3-dimensional wall; ITER power loads; test blanket modules; TBM ID MODEL AB The fusion alpha and beam ion with steady-state power loads in all four main operating scenarios of ITER have been evaluated by the ASCOT code. For this purpose, high-fidelity magnetic backgrounds were reconstructed, taking into account even the internal structure of the ferritic inserts and tritium breeding modules (TBM). The beam ions were found to be almost perfectly confined in all scenarios, and only the so-called hybrid scenario featured alpha loads reaching 0.5 MW due to its more triangular plasma. The TBMs were not found to jeopardize the alpha confinement, nor cause any hot spots. Including plasma response did not bring dramatic changes to the load. The ELM control coils (ECC) were simulated in the baseline scenario and found to seriously deteriorate even the beam confinement. However, the edge perturbation in this case is so large that the sources have to be re-evaluated with plasma profiles that take into account the ECC perturbation. C1 [Kurki-Suonio, T.; Sarkimaki, K.; Akaslompolo, S.; Varje, J.; Sipila, S.; Asunta, O.; Snicker, A.; Terava, J.] Aalto Univ, Espoo, Finland. [Liu, Y.; Parail, V.] CCFE, Culham, England. [Hirvijoki, E.] PPPL, Princeton, NJ USA. [Akaslompolo, S.; Snicker, A.] Max Planck Inst Plasma Phys, Greifswald, Germany. [Cavinato, M.; Gagliardi, M.; Saibene, G.] F4E, Barcelona, Spain. [Kurki-Suonio, T.] Chalmers Univ, Gothenburg, Sweden. [Asunta, O.] Tokamak Energy Ltd, Milton Pk, Oxon, England. RP Kurki-Suonio, T (reprint author), Aalto Univ, Espoo, Finland.; Kurki-Suonio, T (reprint author), Chalmers Univ, Gothenburg, Sweden. EM taina.kurki-suonio@aalto.fi OI Akaslompolo, Simppa/0000-0002-9554-5147 FU Academy of Finland [259675]; [F4E-GRT-379] FX This work was funded by F4E-GRT-379 and the Academy of Finland project No. 259675. The HELIOS supercomputer system at IFERC, Japan, the supercomputing resources of CSC-IT center for science, Finland, and computer resources within the Aalto University School of Science 'Science-IT' project were utilised in the studies. NR 10 TC 0 Z9 0 U1 6 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD JAN PY 2017 VL 59 IS 1 SI SI AR 014013 DI 10.1088/0741-3335/59/1/014013 PG 6 WC Physics, Fluids & Plasmas SC Physics GA EA4PE UT WOS:000386594300013 ER PT J AU Siegrist, M Staub, F Jia, F Feurer, T Balmer, J Nilsen, J AF Siegrist, Michael Staub, Felix Jia, Fei Feurer, Thomas Balmer, Jurg Nilsen, Joseph TI Self-photopumped x-ray lasers from elements in the Ne-like and Ni-like ionization state SO OPTICS COMMUNICATIONS LA English DT Article DE X-ray laser; Self photo-pumped; Neon-like; Nickel-like ID NICKEL-LIKE; DRIVEN; NM; TRANSITIONS; WAVELENGTHS; TARGET; LINE AB We report on experiments on the self-photopumped 3d P-1(1)-> 3p P-1(1) and 4f P-1(1)-> 4d P-1(1) laser transitions in Ne-like and Ni-like ions, respectively. Lasing on the self-photopumped laser line has been observed for the first time for a number of elements including Ne-like V, Cr, Fe, and Co as well as Ni-like Ru and Pd. We have investigated the lasing process by varying the prepulse delay, which shows a shift of the optimum main pulse to second prepulse delays towards lower values with higher atomic number Z. Time-resolved measurements showed that self-photopumped and monopole collision-pumped lasing emission occurs essentially simultaneously. Accurate wavelength measurements and calculations are shown to be in excellent agreement. (C) 2016 Elsevier B.V. All rights reserved. C1 [Siegrist, Michael; Staub, Felix; Jia, Fei; Feurer, Thomas; Balmer, Jurg] Univ Bern, Inst Appl Phys, Sidlerstr 5, CH-3012 Bern, Switzerland. [Nilsen, Joseph] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Feurer, T (reprint author), Univ Bern, Inst Appl Phys, Sidlerstr 5, CH-3012 Bern, Switzerland. EM thomas.feurer@iap.unibe.ch FU Swiss National Science Foundation [200020_144380]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was supported by the Swiss National Science Foundation under contract number 200020_144380. The work of one author (J.N.) was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 21 TC 0 Z9 0 U1 6 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0030-4018 EI 1873-0310 J9 OPT COMMUN JI Opt. Commun. PD JAN 1 PY 2017 VL 382 BP 288 EP 293 DI 10.1016/j.optcom.2016.07.084 PG 6 WC Optics SC Optics GA EA2GH UT WOS:000386410300045 ER PT J AU Nachon, M Mangold, N Forni, O Kah, LC Cousin, A Wiens, RC Anderson, R Blaney, D Blank, JG Calef, F Clegg, SM Fabre, C Fisk, MR Gasnault, O Grotzinger, JP Kronyak, R Lanza, NL Lasue, J Le Deit, L Le Mouelic, S Maurice, S Meslin, PY Oehler, DZ Payre, V Rapin, W Schroder, S Stack, K Sumner, D AF Nachon, M. Mangold, N. Forni, O. Kah, L. C. Cousin, A. Wiens, R. C. Anderson, R. Blaney, D. Blank, J. G. Calef, F. Clegg, S. M. Fabre, C. Fisk, M. R. Gasnault, O. Grotzinger, J. P. Kronyak, R. Lanza, N. L. Lasue, J. Le Deit, L. Le Mouelic, S. Maurice, S. Meslin, P. -Y. Oehler, D. Z. Payre, V. Rapin, W. Schroeder, S. Stack, K. Sumner, D. TI Chemistry of diagenetic features analyzed by ChemCam at Pahrump Hills, Gale crater, Mars SO ICARUS LA English DT Article DE Mars surface; Geological processes; Mineralogy ID INDUCED BREAKDOWN SPECTROSCOPY; INSTRUMENT SUITE; ROVER; SULFATE; TARGETS; ROCKS; UNIT AB The Curiosity rover's campaign at Pahrump Hills provides the first analyses of lower Mount Sharp strata. Here we report ChemCam elemental composition of a diverse assemblage of post-depositional features embedded in, or cross-cutting, the host rock. ChemCam results demonstrate their compositional diversity, especially compared to the surrounding host rock: (i) Dendritic aggregates and relief enhanced features, characterized by a magnesium enhancement and sulfur detection, and interpreted as Mg-sulfates; (ii) A localized observation that displays iron enrichment associated with sulfur, interpreted as Fe-sulfate; (iii) Dark raised ridges with varying Mg- and Ca-enriched compositions compared to host rock; (iv) Several dark-toned veins with calcium enhancement associated with fluorine detection, interpreted as fluorite veins. (v) Light-toned veins with enhanced calcium associated with sulfur detection, and interpreted as Ca-sulfates. The diversity of the Pahrump Hills diagenetic assemblage suggests a complex post depositional history for fine-grained sediments for which the origin has been interpreted as fluvial and lacustrine. Assessment of the spatial and relative temporal distribution of these features shows that the Mg-sulfate features are predominant in the lower part of the section, suggesting local modification of the sediments by early diagenetic fluids. In contrast, light-toned Ca-sulfate veins occur in the whole section and cross-cut all other features. A relatively late stage shift in geochemical conditions could explain this observation. The Pahrump Hills diagenetic features have no equivalent compared to targets analyzed in other locations at Gale crater. Only the light-toned Ca-sulfate veins are present elsewhere, along Curiosity's path, suggesting they formed through a common late-stage process that occurred at over a broad area. (C) 2016 Elsevier Inc. All rights reserved. C1 [Nachon, M.; Mangold, N.; Le Deit, L.; Le Mouelic, S.] Univ Nantes, CNRS, Lab Planetol & Geodynam Nantes, UMR6112, F-44322 Nantes, France. [Forni, O.; Cousin, A.; Gasnault, O.; Lasue, J.; Maurice, S.; Meslin, P. -Y.; Rapin, W.; Schroeder, S.] Univ Toulouse, Inst Rech Astrophys & Planetol, UPS OMP, Toulouse, France. [Kah, L. C.] Univ Tennessee, Dept Earth & Planetary Sci, Knoxville, TN USA. [Wiens, R. C.; Clegg, S. M.; Lanza, N. L.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Anderson, R.] US Geol Survey, Astrogeol Sci Ctr, Flagstaff, AZ 86001 USA. [Blaney, D.; Calef, F.; Stack, K.] CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91125 USA. [Blank, J. G.] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA. [Fabre, C.; Payre, V.] Univ Lorraine, GeoRessources, Nancy, France. [Fisk, M. R.] Oregon State Univ, Coll Earth Ocean & Atmospher Sci, Corvallis, OR 97331 USA. [Grotzinger, J. P.] CALTECH, Div Geol & Planetary Sci, Pasadena, CA 91125 USA. [Oehler, D. Z.] NASA, Astromat Res & Explorat Sci Div, Johnson Space Ctr, Houston, TX 77058 USA. [Schroeder, S.] Inst Opt Sensorsyst, German Aerosp Ctr DLR, Berlin, Germany. [Sumner, D.] Univ Calif Davis, Earth & Planetary Sci, Davis, CA 95616 USA. RP Nachon, M (reprint author), Univ Nantes, CNRS, Lab Planetol & Geodynam Nantes, UMR6112, F-44322 Nantes, France. EM marion.nachon@univ-nantes.fr OI Clegg, Sam/0000-0002-0338-0948 FU NASA's Mars Exploration Program; Centre National de la Recherche Scientifique; Centre National d'Etudes Spatiales; Observatoire des Sciences de l'Univers Nord Atlantique FX Data used in the study are available at the NASA Planetary Data System (https://pds.jpl.nasa.gov). We are grateful to the MSL and especially ChemCam science and engineering Teams for the data collection, which is supported in the US by NASA's Mars Exploration Program. We acknowledge Jean-Pierre Lorand (LPGNantes) for providing us with the NiS sample. We also acknowledge the IRAP and the CNES Team members for their contribution on the laboratory analysis. Insightful comments provided by two anonymous reviewers were appreciated. French authors are granted by the Centre National de la Recherche Scientifique, the Centre National d'Etudes Spatiales, and the Observatoire des Sciences de l'Univers Nord Atlantique. NR 50 TC 1 Z9 1 U1 16 U2 16 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0019-1035 EI 1090-2643 J9 ICARUS JI Icarus PD JAN 1 PY 2017 VL 281 BP 121 EP 136 DI 10.1016/j.icarus.2016.08.026 PG 16 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA DY9TN UT WOS:000385478100010 ER PT J AU Gordon, MP Zaia, EW Zhou, P Russ, B Coates, NE Sahu, A Urban, JJ AF Gordon, Madeleine P. Zaia, Edmond W. Zhou, Preston Russ, Boris Coates, Nelson E. Sahu, Ayaskanta Urban, Jeffrey J. TI Soft PEDOT:PSS aerogel architectures for thermoelectric applications SO JOURNAL OF APPLIED POLYMER SCIENCE LA English DT Article DE conducting polymers; porous materials; structure-property relations ID POWER-FACTOR; THIN-FILMS; ELECTRICAL-CONDUCTIVITY; THERMAL-CONDUCTIVITY; ENHANCEMENT; POLY(3,4-ETHYLENEDIOXYTHIOPHENE); SULFONATE); 3,4-ETHYLENEDIOXYTHIOPHENE; NANOCELLULOSE; OPTIMIZATION AB In this study, we present the first characterization of pure PEDOT:PSS aerogels fabricated via a facile and reproducible freeze-drying technique using no additional crosslinking agents, and it is demonstrated that these materials provide a promising path to new classes of polymeric thermoelectric materials. The morphology, chemical composition, and thermoelectric properties of these robust and mechanically stable aerogels were investigated upon treatment with ethylene glycol. By direct comparison to fully dense PEDOT: PSS thick films, it is shown that the electronic portion of thermoelectric transport in PEDOT: PSS was remarkably unaffected by morphological porosity, presenting exciting opportunities for novel soft materials that simultaneously integrate thermoelectric behavior while also capitalizing on the high surface area scaffolding accessible in such aerogel architectures. (C) 2016 Wiley Periodicals, Inc. C1 [Gordon, Madeleine P.; Zaia, Edmond W.; Zhou, Preston; Russ, Boris; Coates, Nelson E.; Sahu, Ayaskanta; Urban, Jeffrey J.] Lawrence Berkeley Natl Lab, Div Mat Sci, Mol Foundry, Berkeley, CA 94720 USA. [Zaia, Edmond W.] Univ Calif Berkeley, Dept Chem Engn, Berkeley, CA 94720 USA. [Coates, Nelson E.] Calif State Univ Maritime, Vallejo, CA 94590 USA. RP Urban, JJ (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Mol Foundry, Berkeley, CA 94720 USA. EM jjurban@lbl.gov FU Department of Energy BES-LBL Thermoelectrics Program; Office of Science, Office of Basic Energy Sciences, Scientific User Facilities Division of the U.S. Department of Energy [DE-AC02-05CH11231] FX We gratefully acknowledge support through the Department of Energy BES-LBL Thermoelectrics Program. This work was performed at the Molecular Foundry and Advanced Light Source, Lawrence Berkeley National Laboratory, and was supported by the Office of Science, Office of Basic Energy Sciences, Scientific User Facilities Division of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 46 TC 0 Z9 0 U1 69 U2 69 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0021-8995 EI 1097-4628 J9 J APPL POLYM SCI JI J. Appl. Polym. Sci. PD JAN PY 2017 VL 134 IS 3 AR 44070 DI 10.1002/APP.44070 PG 9 WC Polymer Science SC Polymer Science GA DZ4AH UT WOS:000385798400003 ER PT J AU Martinez, J Piscaglia, F Montorfano, A Onorati, A Aithal, SM AF Martinez, J. Piscaglia, F. Montorfano, A. Onorati, A. Aithal, S. M. TI Influence of momentum interpolation methods on the accuracy and convergence of pressure-velocity coupling algorithms in OpenFOAM (R) SO JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS LA English DT Article; Proceedings Paper CT International Conference on Mathematical Modeling in Engineering and Human Behavior CY SEP 09-11, 2015 CL Inst Univ Matematica Multidisciplinar, Valencia, SPAIN HO Inst Univ Matematica Multidisciplinar DE Rhie-Chow; Momentum interpolation; SIMPLE algorithm; Pressure-velocity coupling; OpenFOAM ID ENGINE-LIKE GEOMETRIES; FLOWS; UNDERRELAXATION; COMPUTATION; GRIDS; LES AB Checkerboard pressure is one of the most significant problems arising from the use of collocated grids for fluid dynamic simulations using the finite-volume method. The original Rhie-Chow momentum interpolation technique, termed Original Momentum Interpolation Method (OMIM) was proposed to eliminate the non-physical saw-tooth pressure oscillations. However, it was soon proved that the steady-state solutions obtained with this technique were under-relaxation factor dependent. Nevertheless, standard OMIM is still commonly used in several CFD codes like OpenFOAM (R), the software used for this work. In this paper the OMIM and a possible correction for under-relaxation dependency, which has been implemented in OpenFOAM (R), are discussed in detail. The proposed methodology is compared and contrasted with OMIM in terms of accuracy of the solution and speed of convergence for several classical pressure-velocity segregated algorithms for steady state solvers; namely SIMPLE, SIMPLE-C, SIMPLE-R and PISO. A classical laminar 2D cavity is used as the base test-case. The study is then extended to a more complex 2D airfoil profile (NACA0012). In the cases considered mesh uniformity and orthogonality are progressively reduced and turbulence starts playing an important role, limiting therefore the convergence of the cases and the performance of the correction. (C) 2016 Elsevier B.V. All rights reserved. C1 [Martinez, J.; Piscaglia, F.; Montorfano, A.; Onorati, A.] Politecn Milan, Dip Energia, Via Lambruschini 4, I-20156 Milan, Italy. [Aithal, S. M.] Argonne Natl Lab, Lemont, IL 60439 USA. RP Martinez, J (reprint author), Politecn Milan, Dip Energia, Via Lambruschini 4, I-20156 Milan, Italy. EM jmartrubio@gmail.com NR 26 TC 0 Z9 0 U1 9 U2 9 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0377-0427 EI 1879-1778 J9 J COMPUT APPL MATH JI J. Comput. Appl. Math. PD JAN 1 PY 2017 VL 309 BP 654 EP 673 DI 10.1016/j.cam.2016.03.037 PG 20 WC Mathematics, Applied SC Mathematics GA DY0II UT WOS:000384780100050 ER PT J AU Hollmann, EM Commaux, N Moyer, RA Parks, PB Austin, ME Bykov, I Cooper, C Eidietis, NW O'Mullane, M Paz-Soldan, C Rudakov, DL Shiraki, D AF Hollmann, E. M. Commaux, N. Moyer, R. A. Parks, P. B. Austin, M. E. Bykov, I. Cooper, C. Eidietis, N. W. O'Mullane, M. Paz-Soldan, C. Rudakov, D. L. Shiraki, D. TI Use of Ar pellet ablation rate to estimate initial runaway electron seed population in DIII-D rapid shutdown experiments SO NUCLEAR FUSION LA English DT Article DE tokamak; disruptions; runaway electrons ID DISRUPTION; EMISSION; TOKAMAK; PLASMA AB Small (2-3 mm, 0.9-2 Pa.m(3)) argon pellets are used in the DIII-D tokamak to cause rapid shutdown (disruption) of discharges. The Ar pellet ablation is typically found to be much larger than expected from the thermal plasma electron temperature alone; the additional ablation is interpreted as being due to non-thermal runaway electrons (REs) formed during the pellet-induced temperature collapse. Simple estimates of the RE seed current using the enhanced ablation rate give values of order 1-10 kA, roughly consistent with estimates based on avalanche theory. Analytic estimates of the RE seed current based on the Dreicer formula tend to significantly underestimate it, while estimates based on the hot tail model significantly overestimate it. C1 [Hollmann, E. M.; Moyer, R. A.; Bykov, I.; Rudakov, D. L.] Univ Calif San Diego, 9500 Gilman Dr, La Jolla, CA 92093 USA. [Commaux, N.; Shiraki, D.] Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. [Parks, P. B.; Cooper, C.; Eidietis, N. W.; Paz-Soldan, C.] Gen Atom, POB 85608, San Diego, CA 92186 USA. [Austin, M. E.] Univ Texas Austin, Inst Fus Studies, 2100 San Jacinto Blvd, Austin, TX 78712 USA. [O'Mullane, M.] Univ Strathclyde, Dept Phys, Glasgow GW ONG, Lanark, Scotland. RP Hollmann, EM (reprint author), Univ Calif San Diego, 9500 Gilman Dr, La Jolla, CA 92093 USA. EM ehollmann@ucsd.edu FU US Department of Energy [DE-FG02-07ER54917, DE-FC02-04ER54698, DE-AC05-00OR22725, DE-AC52-07NA27344, DE-AC05-06OR23100] FX Helpful advise from G Papp on how to estimate hot tail RE seed current is acknowledged. Diagnostic support from D Ayala, A Briesemeister, J Kulchar, C Lasnier, M Makowski, E Unterberg, M van Zeeland, and Y Zhu is gratefully acknowledged. This work was supported in part by the US Department of Energy under DE-FG02-07ER54917, DE-FC02-04ER54698, DE-AC05-00OR22725, DE-AC52-07NA27344, and DE-AC05-06OR23100. The originating developer of ADAS is the JET Joint Undertaking. NR 34 TC 0 Z9 0 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2017 VL 57 IS 1 AR 016008 DI 10.1088/0029-5515/57/1/016008 PG 10 WC Physics, Fluids & Plasmas SC Physics GA DZ1YR UT WOS:000385638600004 ER PT J AU Holod, I Lin, Z Taimourzadeh, S Nazikian, R Spong, D Wingen, A AF Holod, I. Lin, Z. Taimourzadeh, S. Nazikian, R. Spong, D. Wingen, A. TI Effect of resonant magnetic perturbations on microturbulence in DIII-D pedestal SO NUCLEAR FUSION LA English DT Article DE tokamak; turbulence; plasma; resonant magnetic perturbation; edge localized mode ID PLASMAS; TOKAMAK AB Vacuum resonant magnetic perturbations (RMP) applied to otherwise axisymmetric tokamak plasmas produce in general a combination of non-resonant effects that preserve closed flux surfaces (kink response) and resonant effects that introduce magnetic islands and/or stochasticity (tearing response). The effect of the plasma kink response on the linear stability and nonlinear transport of edge turbulence is studied using the gyrokinetic toroidal code GTC for a DIII-D plasma with applied n = 2 vacuum RMP. GTC simulations use the 3D equilibrium of DIII-D discharge 158103 (Nazikian et al 2015 Phys. Rev. Lett. 114 105002), which is provided by nonlinear ideal MHD VMEC equilibrium solver in order to include the effect of the plasma kink response to the external field but to exclude island formation at rational surfaces. Analysis using the GTC simulation results reveal no increase of growth rates for the electrostatic drift wave instability and for the electromagnetic kinetic-ballooning mode in the presence of the plasma kink response to the RMP. Furthermore, nonlinear electrostatic simulations show that the effect of the 3D equilibrium on zonal flow damping is very weak and found to be insufficient to modify turbulent transport in the electrostatic turbulence. C1 [Holod, I.; Lin, Z.; Taimourzadeh, S.] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA. [Holod, I.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Nazikian, R.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Spong, D.; Wingen, A.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Holod, I (reprint author), Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA.; Holod, I (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM iholod@uci.edu FU DOE [DE-AC05-00OR22725, DE-AC02-05CH11231]; General Atomics subcontract [4500055243]; U.S. DOE [DE-SC0010416, DE-SC0013804, DE-AC02-09CH11466]; General Atomics collaboration agreement under DOE [DE-FG03-94ER54271] FX This research used resources of the Oak Ridge Leadership Computing Facility at Oak Ridge National Laboratory (DOE Contract No. DE-AC05-00OR22725), and the National Energy Research Scientific Computing Center (DOE Contract No. DE-AC02-05CH11231). This work is supported by General Atomics subcontract 4500055243, U.S. DOE theory grant DE-SC0010416 and DE-SC0013804, and by General Atomics collaboration agreement under DOE grant DE-FG03-94ER54271 and by the U.S. DOE grant to the Princeton Plasma Physics Lab., award No. DE-AC02-09CH11466. NR 16 TC 0 Z9 0 U1 7 U2 7 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD JAN PY 2017 VL 57 IS 1 AR 016005 DI 10.1088/0029-5515/57/1/016005 PG 7 WC Physics, Fluids & Plasmas SC Physics GA DZ1YR UT WOS:000385638600001 ER PT J AU Ng, RTL Maravelias, CT AF Ng, Rex T. L. Maravelias, Christos T. TI Design of biofuel supply chains with variable regional depot and biorefinery locations SO RENEWABLE ENERGY LA English DT Article DE Cellulosic ethanol; Biorefinery; Mathematical programming; Optimization; Reformulation ID NONENZYMATIC SUGAR PRODUCTION; EXPANSION AFEX PRETREATMENT; BIOMASS PROCESSING DEPOTS; TECHNOLOGY SELECTION; PROGRAMMING APPROACH; OPTIMIZATION; ETHANOL; SYSTEMS; MODEL; UNCERTAINTIES AB We propose a multi-period mixed-integer linear programming (MILP) model for the design and operational planning of cellulosic biofuel supply chains. Specifically, the proposed MILP model accounts for biomass selection and allocation, technology selection and capacity planning at regional depots and biorefineries. Importantly, it considers the location of regional depots and biorefineries as continuous optimization decisions. We introduce approximation and reformulation methods for the calculation of the shipments and transportation distance in order to obtain a linear model. We illustrate the applicability of the proposed methods using two medium-scale examples with realistic data. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Ng, Rex T. L.; Maravelias, Christos T.] Univ Wisconsin, Dept Chem & Biol Engn, 1415 Engn Dr, Madison, WI 53706 USA. [Ng, Rex T. L.; Maravelias, Christos T.] Univ Wisconsin, DOE Great Lakes Bioenergy Res Ctr, 1415 Engn Dr, Madison, WI 53706 USA. RP Maravelias, CT (reprint author), Univ Wisconsin, Dept Chem & Biol Engn, 1415 Engn Dr, Madison, WI 53706 USA. EM christos.maravelias@wisc.edu RI Maravelias, Christos/B-1376-2009 OI Maravelias, Christos/0000-0002-4929-1748 FU DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494] FX This work was funded by the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494). NR 51 TC 0 Z9 0 U1 11 U2 11 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0960-1481 J9 RENEW ENERG JI Renew. Energy PD JAN PY 2017 VL 100 SI SI BP 90 EP 102 DI 10.1016/j.renene.2016.05.009 PG 13 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA DY7PS UT WOS:000385322300009 ER PT J AU Geveke, DJ Bigley, ABW Brunkhorst, CD AF Geveke, David J. Bigley, Andrew B. W. Brunkhorst, Christopher D. TI Pasteurization of shell eggs using radio frequency heating SO JOURNAL OF FOOD ENGINEERING LA English DT Article DE Radio frequency; Dielectric heating; Shell eggs; Pasteurization; Impedance; Finite element modeling ID SALMONELLA-ENTERITIDIS; ESCHERICHIA-COLI; INTACT EGGS; INACTIVATION; IMMERSION; QUALITY AB The USDA-FSIS estimates that pasteurization of all shell eggs in the U.S. would reduce the annual number of illnesses by more than 110,000. However, less than 3% of shell eggs are commercially pasteurized. One of the main reasons for this is that the commercial hot water process requires as much as 60 min to complete. In the present study, a radio frequency (RF) apparatus was constructed, and a two-step process was developed that uses RF energy and hot water, to pasteurize eggs in less than half the time. In order to select an appropriate RF generator, the impedance of shell eggs was measured in the frequency range of 10-70 MHz. The power density within the egg was modeled to prevent potential hotspots. Escherichia coli (ATCC 35218) was inoculated in the yolk to approximately 7.5 log CFU/ml. The combination process first heated the egg in 35.0 degrees C water for 3.5 min using 60 MHz RF energy. This resulted in the yolk being preferentially heated to 61 degrees C. Then, the egg was heated for an additional 20 min with 56.7 degrees C water. This two-step process reduced the population of E. coli by 6.5 log. The total time for the process was 23.5 min. By contrast, processing for 60 min was required to reduce the E. coli by 6.6 log using just hot water. The novel RF pasteurization process presented in this study was considerably faster than the existing commercial process. This should lead to an increase in the percentage of eggs being pasteurized, as well as a reduction of foodborne illnesses. Published by Elsevier Ltd. C1 [Geveke, David J.; Bigley, Andrew B. W.] ARS, Food Safety & Intervent Technol Res Unit, Eastern Reg Res Ctr, USDA, 600 East Mermaid Lane, Wyndmoor, PA 19038 USA. [Brunkhorst, Christopher D.] Princeton Univ, Princeton Plasma Phys Lab, MS08,C Site Engn Wing 117, Princeton, NJ 08543 USA. RP Geveke, DJ (reprint author), ARS, Food Safety & Intervent Technol Res Unit, Eastern Reg Res Ctr, USDA, 600 East Mermaid Lane, Wyndmoor, PA 19038 USA. EM david.geveke@ars.usda.gov NR 28 TC 0 Z9 0 U1 30 U2 30 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0260-8774 EI 1873-5770 J9 J FOOD ENG JI J. Food Eng. PD JAN PY 2017 VL 193 BP 53 EP 57 DI 10.1016/j.jfoodeng.2016.08.009 PG 5 WC Engineering, Chemical; Food Science & Technology SC Engineering; Food Science & Technology GA DY1JL UT WOS:000384851200006 ER PT J AU Liu, R Mohanpurkar, M Panwar, M Hovsapian, R Srivastava, A Suryanarayanan, S AF Liu, Ren Mohanpurkar, Manish Panwar, Mayank Hovsapian, Rob Srivastava, Anurag Suryanarayanan, Siddharth TI Geographically distributed real-time digital simulations using linear prediction SO INTERNATIONAL JOURNAL OF ELECTRICAL POWER & ENERGY SYSTEMS LA English DT Article DE Linear curve fitting; Linear data predictor; Real-Time Digital Simulator (RTDS); Real-Time simulation; Power systems; Transients; Co-simulation ID SYSTEMS; OSCILLATIONS; CLUSTER; EMTP AB Real-time (RT) simulator is a powerful tool for analyzing operational and control algorithms in electric power systems engineering. For understanding the dynamic and transient behavior of a power systems, significant RT computation capabilities are essential. A single unit of RT simulator has limited simulation capabilities. The most common way of augmenting simulation capability is using a bank of locally connected RT simulators. However, creating a large-sized bank of RT simulators involves significant financial investments and hence may not be feasible at all research facilities. Power and energy systems research facilities that use RT simulators are at diverse physical locations. In addition to RT simulators, research facilities around the world house an array of facilities with unique power, energy, and control systems for innovative research. To leverage these unique research facilities, geographically distributed RT simulation based on Wide Area Network (WAN) is required. Typical RT simulators perform simulations with time-steps in the order of milliseconds to microseconds, whereas data latency for communication on WAN may be as high as a few hundred milliseconds. Such communication latency between RT simulators may lead to inaccuracies and instabilities in geographically distributed RT simulations. In this paper, the effect of communication latency on geographically distributed RT simulation is discussed and analyzed. In order to reduce the effect of the communication latency, a Real-Time Predictor (RTP), based on linear curve fitting is developed and integrated into the distributed RT simulation environment. Two geographically distributed digital RT simulators are used to perform dynamic simulations of an electric power system with a fixed communication latency and the predictor. Empirical results demonstrate the effects of communication latency on the simulation and the performance of the RTP to improve the accuracy of simulations. (C) 2016 The Authors. Published by Elsevier Ltd. C1 [Liu, Ren; Srivastava, Anurag] Washington State Univ, Sch Elect Engn & Comp Sci, Pullman, WA 99164 USA. [Mohanpurkar, Manish; Hovsapian, Rob] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Panwar, Mayank; Suryanarayanan, Siddharth] Colorado State Univ, Dept ECE, Ft Collins, CO 80523 USA. RP Mohanpurkar, M (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA. EM manish.mohanpurkar@inl.gov; asrivast@eecs.wsu.edu; ssuryana@rams.colostate.edu OI Panwar, Mayank/0000-0002-2140-1087 FU Laboratory Directed Research and Development funds, Idaho National Laboratory, Idaho Falls, ID FX This work was supported by the Laboratory Directed Research and Development funds, Idaho National Laboratory, Idaho Falls, ID. NR 44 TC 0 Z9 0 U1 14 U2 14 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0142-0615 EI 1879-3517 J9 INT J ELEC POWER JI Int. J. Electr. Power Energy Syst. PD JAN PY 2017 VL 84 BP 308 EP 317 DI 10.1016/j.ijepes.2016.06.005 PG 10 WC Engineering, Electrical & Electronic SC Engineering GA DX5AL UT WOS:000384392100029 ER PT J AU Efroymson, RA Kline, KL Angelsen, A Verburg, PH Dale, VH Langeveld, JWA McBride, A AF Efroymson, Rebecca A. Kline, Keith L. Angelsen, Arild Verburg, Peter H. Dale, Virginia H. Langeveld, Johannes W. A. McBride, Allen TI A causal analysis framework for land-use change and the potential role of bioenergy policy SO LAND USE POLICY LA English DT Article DE Indirect land-use change; Biofuel; Attribution; Causation; Greenhouse gas emissions; Deforestation ID GREENHOUSE-GAS EMISSIONS; IMPROVING ANALYTICAL METHODOLOGIES; BIOFUELS TESTING PREDICTIONS; LIFE-CYCLE ASSESSMENT; FOREST-TRANSITION; BRAZILIAN AMAZON; CLIMATE-CHANGE; UNITED-STATES; COVER CHANGE; TROPICAL DEFORESTATION AB We propose a causal analysis framework to increase understanding of land-use change (LUC) and the reliability of LUC models. This health-sciences-inspired framework can be applied to determine probable causes of LUC in the context of bioenergy. Calculations of net greenhouse gas (GHG) emissions for LUC associated with biofuel production are critical in determining whether a fuel qualifies as a biofuel or advanced biofuel category under regional (EU), national (US, UK), and state (California) regulations. Biofuel policymakers and scientists continue to discuss to what extent presumed indirect land-use change (ILUC) estimates should be included in GHG accounting for biofuel pathways. Current estimates of ILUC for bioenergy rely largely on economic simulation models that focus on causal pathways involving global commodity trade and use coarse land-cover data with simple land classification systems. This paper challenges the application of such models to estimate global areas of LUC in the absence of causal analysis. The proposed causal analysis framework begins with a definition of the change that has occurred and proceeds to a strength-of-evidence approach that includes plausibility of relationship, completeness of causal pathway, spatial co-occurrence, time order, analogous agents, simulation model results, and quantitative agent-response relationships. We discuss how LUC may be allocated among probable causes for policy purposes and how the application of the framework has the potential to increase the validity of LUC models and resolve controversies about ILUC, such as deforestation, and biofuels. (C) 2016 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). C1 [Kline, Keith L.; Dale, Virginia H.; McBride, Allen] Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. [Angelsen, Arild] Norwegian Univ Life Sci NMBU, POB 5003, N-1432 As, Norway. [Verburg, Peter H.] Vrije Univ Amsterdam, Boelelaan 1087, NL-1081 HV Amsterdam, Netherlands. [Langeveld, Johannes W. A.] Biomass Res, POB 247, NL-6700 AE Wageningen, Netherlands. [Efroymson, Rebecca A.] Norwegian Univ Life Sci NMBU, Sch Business & Econ, POB 5003, N-1432 As, Norway. [McBride, Allen] Univ Tennessee, Knoxville, TN USA. RP Efroymson, RA (reprint author), Norwegian Univ Life Sci NMBU, Sch Business & Econ, POB 5003, N-1432 As, Norway. EM efroymsonra@ornl.gov; klinekl@ornl.gov; arild.angelsen@nmbu.no; peter.verburg@vu.nl; dalevh@ornl.gov; hans@biomassresearch.eu; amcbri10@vols.utk.edu OI Efroymson, Rebecca/0000-0002-3190-880X FU U.S. Department of Energy (DOE) under the Bioenergy Technologies Office; DOE [DE-AC05-00OR22725]; European Commission; ERC [311819] FX We thank Nagendra Singh, Gbadebo Oladosu, Steve Norman, Glenn Suter, Budhu Bhaduri, Esther Parish, Eric Lambin, Kristen Johnson, and Robert Haley for helpful discussions and advice. This research was supported by the U.S. Department of Energy (DOE) under the Bioenergy Technologies Office. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for DOE under contract DE-AC05-00OR22725. PV thanks the European Commission project SAT-BBE (Systems Analysis Tools Framework for the EU Bio-Based Economy Strategy) and ERC Grant Agreement. 311819 (GLOLAND) for support. NR 164 TC 0 Z9 0 U1 36 U2 36 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0264-8377 EI 1873-5754 J9 LAND USE POLICY JI Land Use Pol. PD DEC 31 PY 2016 VL 59 BP 516 EP 527 DI 10.1016/j.landusepol.2016.09.009 PG 12 WC Environmental Studies SC Environmental Sciences & Ecology GA EB6TX UT WOS:000387519600046 ER PT J AU Green, D AF Green, Dan TI US Involvement in the LHC SO INTERNATIONAL JOURNAL OF MODERN PHYSICS A LA English DT Article DE CERN; CMS; DOE; FNAL; HEP; international; LARP LHC; NSF; SSC AB The demise of the SSC in the U.S. created an upheaval in the U.S. high energy physics (HEP) community. The subsequent redirection of HEP efforts to the CERN Large Hadron Collider (LHC) can perhaps be seen as informing on possible future paths for worldwide collaboration on future HEP megaprojects. C1 [Green, Dan] Fermilab Natl Accelerator Lab, CMS Dept, PPD Div, POB 500, Batavia, IL 60510 USA. RP Green, D (reprint author), Fermilab Natl Accelerator Lab, CMS Dept, PPD Div, POB 500, Batavia, IL 60510 USA. EM dgreen@fnal.gov NR 2 TC 0 Z9 0 U1 1 U2 1 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA 5 TOH TUCK LINK, SINGAPORE 596224, SINGAPORE SN 0217-751X EI 1793-656X J9 INT J MOD PHYS A JI Int. J. Mod. Phys. A PD DEC 30 PY 2016 VL 31 IS 36 AR 1630062 DI 10.1142/S0217751X16300623 PG 16 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EH7HE UT WOS:000391942900001 ER PT J AU Rubinsteint, R AF Rubinsteint, Roy TI The International Committee for Future Accelerators (ICFA): 1976 to the present SO INTERNATIONAL JOURNAL OF MODERN PHYSICS A LA English DT Article AB The origins of the International Committee for Future Accelerators (ICFA) are described, together with its role in the particle physics community; also discussed are some of its past and current major activities. C1 [Rubinsteint, Roy] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. RP Rubinsteint, R (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. NR 0 TC 0 Z9 0 U1 0 U2 0 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA 5 TOH TUCK LINK, SINGAPORE 596224, SINGAPORE SN 0217-751X EI 1793-656X J9 INT J MOD PHYS A JI Int. J. Mod. Phys. A PD DEC 30 PY 2016 VL 31 IS 36 AR 1630063 DI 10.1142/S0217751X16300635 PG 6 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EH7HE UT WOS:000391942900002 ER PT J AU Hammel, M Yu, YP Radhakrishnan, SK Chokshi, C Tsai, MS Matsumoto, Y Kuzdovich, M Remesh, SG Fang, SJ Tomkinson, AE Lees-Miller, SP Tainer, JA AF Hammel, Michal Yu, Yaping Radhakrishnan, Sarvan K. Chokshi, Chirayu Tsai, Miaw-Sheue Matsumoto, Yoshihiro Kuzdovich, Monica Remesh, Soumya G. Fang, Shujuan Tomkinson, Alan E. Lees-Miller, Susan P. Tainer, John A. TI An Intrinsically Disordered APLF Links Ku, DNA-PKcs, and XRCC4-DNA Ligase IV in an Extended Flexible Non-homologous End Joining Complex SO JOURNAL OF BIOLOGICAL CHEMISTRY LA English DT Article ID DEPENDENT PROTEIN-KINASE; DOUBLE-STRAND BREAKS; X-RAY-SCATTERING; SMALL-ANGLE SCATTERING; IONIZING-RADIATION; BIOLOGICAL MACROMOLECULES; STRUCTURAL INSIGHTS; CRYSTAL-STRUCTURE; DAMAGE RESPONSE; REPAIR PROTEINS AB DNA double-strand break (DSB) repair by non-homologous end joining (NHEJ) in human cells is initiated by Ku heterodimer binding to a DSB, followed by recruitment of core NHEJ factors including DNA-dependent protein kinase catalytic subunit (DNA-PKcs), XRCC4-like factor (XLF), and XRCC4 (X4)-DNA ligase IV (L4). Ku also interacts with accessory factors such as aprataxin and polynucleotide kinase/phosphatase-like factor (APLF). Yet, how these factors interact to tether, process, and ligate DSB ends while allowing regulation and chromatin interactions remains enigmatic. Here, small angle X-ray scattering (SAXS) and mutational analyses show APLF is largely an intrinsically disordered protein that binds Ku, Ku/DNA-PKcs (DNA-PK), and X4L4 within an extended flexible NHEJ core complex. X4L4 assembles with Ku heterodimers linked to DNA-PKcs via flexible Ku80 C-terminal regions (Ku80CTR) in a complex stabilized through APLF interactions with Ku, DNA-PK, and X4L4. Collective results unveil the solution architecture of the six-protein complex and suggest cooperative assembly of an extended flexible NHEJ core complex that supports APLF accessibility while possibly providing flexible attachment of the core complex to chromatin. The resulting dynamic tethering furthermore, provides geometric access of L4 catalytic domains to the DNA ends during ligation and of DNA-PKcs for targeted phosphorylation of other NHEJ proteins as well as trans-phosphorylation of DNA-PKcs on the opposing DSB without disrupting the core ligation complex. Overall the results shed light on evolutionary conservation of Ku, X4, and L4 activities, while explaining the observation that Ku80CTR and DNA-PKcs only occur in a subset of higher eukaryotes. C1 [Hammel, Michal; Chokshi, Chirayu; Tsai, Miaw-Sheue; Kuzdovich, Monica; Remesh, Soumya G.; Tainer, John A.] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging, Berkeley, CA 94720 USA. [Yu, Yaping; Radhakrishnan, Sarvan K.; Fang, Shujuan; Lees-Miller, Susan P.] Univ Calgary, Arnie Charbonneau Canc Inst, Dept Biochem & Mol Biol, Calgary, AB T2N 4N1, Canada. [Matsumoto, Yoshihiro; Tomkinson, Alan E.] Univ New Mexico, Hlth Sci Ctr, Albuquerque, NM 87131 USA. [Tainer, John A.] Univ Texas MD Anderson Canc Ctr, Dept Mol & Cellular Oncol, Houston, TX 77030 USA. RP Hammel, M; Tainer, JA (reprint author), Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging, Berkeley, CA 94720 USA.; Lees-Miller, SP (reprint author), Univ Calgary, Arnie Charbonneau Canc Inst, Dept Biochem & Mol Biol, Calgary, AB T2N 4N1, Canada.; Tainer, JA (reprint author), Univ Texas MD Anderson Canc Ctr, Dept Mol & Cellular Oncol, Houston, TX 77030 USA. EM mailmhammel@lbl.gov; leesmill@ucalgary.ca; JATainer@LBL.gov FU National Institutes of Health MINOS (Macromolecular Insights on Nucleic Acids Optimized by Scattering) [GM105404]; United States Department of Energy program Integrated Diffraction Analysis Technologies (IDAT) FX SAXS at the Advanced Light Source SIBYLS beamline is supported in part by the National Institutes of Health MINOS (Macromolecular Insights on Nucleic Acids Optimized by Scattering) Grant GM105404 and the United States Department of Energy program Integrated Diffraction Analysis Technologies (IDAT). We thank the Berkeley Lab Advanced Light Source and SIBYLS beam line staff at 12.3.1 for aiding solution scattering data collection, and Dr. M. Rey and L. Brechenmacher at the Southern Alberta Mass Spectrometry Centre for mass spectrometry. NR 73 TC 0 Z9 0 U1 9 U2 9 PU AMER SOC BIOCHEMISTRY MOLECULAR BIOLOGY INC PI BETHESDA PA 9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3996 USA SN 0021-9258 EI 1083-351X J9 J BIOL CHEM JI J. Biol. Chem. PD DEC 30 PY 2016 VL 291 IS 53 BP 26987 EP 27006 DI 10.1074/jbc.M116.751867 PG 20 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EH2CZ UT WOS:000391576300004 PM 27875301 ER PT J AU Taprogge, J Jungclaus, A Grawe, H Borzov, IN Nishimura, S Doornenbal, P Lorusso, G Simpson, GS Soderstrom, PA Sumikama, T Xu, ZY Baba, H Browne, F Fukuda, N Gernhauser, R Gey, G Inabe, N Isobe, T Jung, HS Kameda, D Kim, GD Kim, YK Kojouharov, I Kubo, T Kurz, N Kwon, YK Li, Z Sakurai, H Schaffner, H Shimizu, Y Steiger, K Suzuki, H Takeda, H Vajta, Z Watanabe, H Wu, J Yagi, A Yoshinaga, K Benzoni, G Bonig, S Chae, KY Coraggio, L Daugas, JM Drouet, F Gadea, A Gargano, A Ilieva, S Itaco, N Kondev, FG Kroll, T Lane, GJ Montaner-Piza, A Moschner, K Mucher, D Naqvi, F Niikura, M Nishibata, H Odahara, A Orlandi, R Patel, Z Podolyak, Z Wendt, A AF Taprogge, J. Jungclaus, A. Grawe, H. Borzov, I. N. Nishimura, S. Doornenbal, P. Lorusso, G. Simpson, G. S. Soederstroem, P-A Sumikama, T. Xu, Z. Y. Baba, H. Browne, F. Fukuda, N. Gernhaeuser, R. Gey, G. Inabe, N. Isobe, T. Jung, H. S. Kameda, D. Kim, G. D. Kim, Y-K. Kojouharov, I. Kubo, T. Kurz, N. Kwon, Y. K. Li, Z. Sakurai, H. Schaffner, H. Shimizu, Y. Steiger, K. Suzuki, H. Takeda, H. Vajta, Zs. Watanabe, H. Wu, J. Yagi, A. Yoshinaga, K. Benzoni, G. Boenig, S. Chae, K. Y. Coraggio, L. Daugas, J-M. Drouet, F. Gadea, A. Gargano, A. Ilieva, S. Itaco, N. Kondev, F. G. Kroell, T. Lane, G. J. Montaner-Piza, A. Moschner, K. Muecher, D. Naqvi, F. Niikura, M. Nishibata, H. Odahara, A. Orlandi, R. Patel, Z. Podolyak, Zs. Wendt, A. TI Proton-hole and core-excited states in the semi-magic nucleus In-131(82) (vol 52, pg 347, 2016) SO EUROPEAN PHYSICAL JOURNAL A LA English DT Correction C1 [Taprogge, J.; Jungclaus, A.] CSIC, Inst Estruct Mat, E-28006 Madrid, Spain. [Taprogge, J.] Univ Autonoma Madrid, Dept Fis Teor, E-28049 Madrid, Spain. [Taprogge, J.; Nishimura, S.; Doornenbal, P.; Lorusso, G.; Soederstroem, P-A; Baba, H.; Browne, F.; Fukuda, N.; Gey, G.; Inabe, N.; Isobe, T.; Kameda, D.; Kubo, T.; Sakurai, H.; Shimizu, Y.; Suzuki, H.; Takeda, H.; Vajta, Zs.; Watanabe, H.; Wu, J.] RIKEN, Nishina Ctr, 2-1 Hirosawa, Wako, Saitama 3510198, Japan. [Grawe, H.] GSI Helmholtzzentrum Schwerionenforsch GmbH, D-64291 Darmstadt, Germany. [Borzov, I. N.] Natl Res Ctr, Kurchatov Inst, Moscow 123182, Russia. [Borzov, I. N.; Kojouharov, I.; Kurz, N.; Kwon, Y. K.; Schaffner, H.] Joint Inst Nucl Res, Dubna 141980, Russia. [Lorusso, G.] Natl Phys Lab, Teddington TW11 0LW, Middx, England. [Lorusso, G.; Patel, Z.; Podolyak, Zs.] Univ Surrey, Dept Phys, Guildford GU2 7XH, Surrey, England. [Simpson, G. S.; Drouet, F.] Univ Joseph Fourier Grenoble 1, CNRS, Inst Natl Polytech Grenoble, LPSC,IN2P3, F-38026 Grenoble, France. [Sumikama, T.] Tohoku Univ, Dept Phys, Aoba Ku, Sendai, Miyagi 9808578, Japan. [Xu, Z. Y.; Sakurai, H.; Niikura, M.] Univ Tokyo, Dept Phys, Bunkyo Ku, Hongo 7-3-1, Tokyo 1130033, Japan. [Browne, F.] Univ Brighton, Sch Comp Engn & Math, Brighton BN2 4GJ, E Sussex, England. [Gernhaeuser, R.; Steiger, K.; Muecher, D.] Tech Univ Munich, Phys Dept E12, D-85748 Garching, Germany. [Gey, G.] Inst Laue Langevin, BP 156, F-38042 Grenoble 9, France. [Jung, H. S.] Chung Ang Univ, Dept Phys, Seoul 156756, South Korea. [Kim, G. D.; Kim, Y-K.] Inst for Basic Sci Korea, Rare Isotope Sci Project, Daejeon 305811, South Korea. [Kim, Y-K.] Hanyang Univ, Dept Nucl Engn, Seoul 133791, South Korea. [Li, Z.; Wu, J.] Peking Univ, Sch Phys, Beijing 100871, Peoples R China. [Li, Z.; Wu, J.] Peking Univ, State Key Lab Nucl Phys & Technol, Beijing 100871, Peoples R China. [Vajta, Zs.] MTA Atomki, POB 51, H-4001 Debrecen, Hungary. [Yagi, A.; Nishibata, H.; Odahara, A.] Osaka Univ, Dept Phys, Machikaneyama Machi 1-1, Toyonaka, Osaka 5600043, Japan. [Yoshinaga, K.] Tokyo Univ Sci, Fac Sci & Technol, Dept Phys, 2641 Yamazaki, Noda, Chiba, Japan. [Benzoni, G.] INFN, Sez Milano, Via Celoria 16, I-20133 Milan, Italy. [Boenig, S.; Ilieva, S.; Kroell, T.] Tech Univ Darmstadt, Inst Kernphys, D-64289 Darmstadt, Germany. [Chae, K. Y.] Sungkyunkwan Univ, Dept Phys, Suwon 440746, South Korea. [Coraggio, L.; Gargano, A.] Ist Nazl Fis Nucl, Complesso Univ Monte S Angelo, I-80126 Naples, Italy. [Daugas, J-M.] CEA, DIF, DAM, F-91297 Arpajon, France. [Gadea, A.; Montaner-Piza, A.] Univ Valencia, CSIC, Inst Fis Corpuscular, E-46980 Paterna, Spain. [Itaco, N.] Seconda Univ Napoli, Dipartimento Matemat & Fis, I-81100 Caserta, Italy. [Kondev, F. G.] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA. [Lane, G. J.] Australian Natl Univ, Res Sch Phys Sci & Engn, Dept Nucl Phys, Canberra, ACT 0200, Australia. [Moschner, K.; Wendt, A.] Univ Cologne, IKP, D-50937 Cologne, Germany. [Naqvi, F.] Yale Univ, Wright Nucl Struct Lab, New Haven, CT 06520 USA. [Orlandi, R.] Katholieke Univ Leuven, Inst Kern StralingsFys, B-3001 Heverlee, Belgium. [Orlandi, R.] Japan Atom Energy Agcy, Adv Sci Res Ctr, Tokai, Ibaraki 3191195, Japan. [Jung, H. S.] Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA. RP Jungclaus, A (reprint author), CSIC, Inst Estruct Mat, E-28006 Madrid, Spain. EM andrea.jungclaus@csic.es RI SAKURAI, HIROYOSHI/G-5085-2014 FU Spanish Ministerio de Ciencia e Innovacion [FPA2011-29854-C04]; Spanish Ministerio de Economia y Competitividad [FPA2014-57196-C5-4-P]; Generalitat Valenciana (Spain) [PROMETEO/2010/101]; National Research Foundation of Korea (NRF) - Korea government (MEST) [NRF-2014S1A2A2028636]; Priority Centers Research Program in Korea [2009-0093817]; OTKA [K-100835]; JSPS KAKENHI [25247045]; IN2P3-RFBR [110291054]; STFC (UK); European Commission [300096]; U.S. Department of Energy, Office of Nuclear Physics [DE-AC02-06CH11357]; RIKEN foreign research program; German BMBF [05P12RDCIA, 05P12RDNUP]; HIC for FAIR; RFBR [16-02-00228] FX We thank the staff of the RIKEN Nishina Center accelerator complex for providing stable beams with high intensities for the experiment. We acknowledge the EUROBALL Owners Committee for the loan of germanium detectors and the PreSpec Collaboration for the readout electronics of the cluster detectors. This work was supported by the Spanish Ministerio de Ciencia e Innovacion under contract FPA2011-29854-C04 and the Spanish Ministerio de Economia y Competitividad under contract FPA2014-57196-C5-4-P, the Generalitat Valenciana (Spain) under grant PROMETEO/2010/101, the National Research Foundation of Korea (NRF) grant funded by the Korea government (MEST) (No. NRF-2014S1A2A2028636), the Priority Centers Research Program in Korea (2009-0093817), OTKA contract number K-100835, JSPS KAKENHI (Grant No. 25247045), the Grant by IN2P3-RFBR under Agreement No. 110291054, the STFC (UK), the European Commission through the Marie Curie Actions call FP7-PEOPLE-2011-IEF under Contract No. 300096, the U.S. Department of Energy, Office of Nuclear Physics, under Contract No. DE-AC02-06CH11357, the "RIKEN foreign research program" and the German BMBF (No. 05P12RDCIA and 05P12RDNUP) and HIC for FAIR. One of the authors (INB) was supported by RFBR grant 16-02-00228. NR 1 TC 0 Z9 0 U1 8 U2 8 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1434-6001 EI 1434-601X J9 EUR PHYS J A JI Eur. Phys. J. A PD DEC 30 PY 2016 VL 52 IS 12 AR 375 DI 10.1140/epja/i2016-16375-7 PG 2 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EH0BN UT WOS:000391427500003 ER PT J AU Barbieri, R Murphy, CW Senia, F AF Barbieri, Riccardo Murphy, Christopher W. Senia, Fabrizio TI B-decay anomalies in a composite leptoquark model SO EUROPEAN PHYSICAL JOURNAL C LA English DT Article ID SCALAR LEPTOQUARKS; R-K; SYMMETRY; COLLISIONS; PUZZLES AB The collection of a few anomalies in semileptonic B-decays, especially in b -> c tau(nu) over bar, invites to speculate about the emergence of some striking new phenomena, perhaps interpretable in terms of a weakly broken U(2)(n) flavor symmetry and of leptoquark mediators. Here we aim at a partial UV completion of this interpretation by generalizing the minimal composite Higgs model to include a composite vector leptoquark as well. C1 [Barbieri, Riccardo; Murphy, Christopher W.; Senia, Fabrizio] Scuola Normale Super Pisa, Piazza Cavalieri 7, I-56126 Pisa, Italy. [Barbieri, Riccardo; Murphy, Christopher W.; Senia, Fabrizio] INFN, Pisa, Italy. [Murphy, Christopher W.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. RP Barbieri, R (reprint author), Scuola Normale Super Pisa, Piazza Cavalieri 7, I-56126 Pisa, Italy.; Barbieri, R (reprint author), INFN, Pisa, Italy. EM riccardo.barbieri@sns.it; cmurphy@bnl.gov; fabrizio.senia@sns.it FU Swiss National Science Foundation [200021-159720]; Italian Ministry of Education, University and Research's Fund for Investment in Basic Research [RBFR12H1MW]; United States Department of Energy grant [de-sc0012704] FX We thank Oleksii Matsedonskyi for useful discussions, David Straub for useful discussions and comments on the manuscript, and the Institute of Theoretical Studies at ETH Zurich for its hospitality while part of this work was completed. The work of RB was supported in part by the Swiss National Science Foundation under contract 200021-159720. The work of CM was supported in part by the Italian Ministry of Education, University and Research's Fund for Investment in Basic Research under grant RBFR12H1MW, and by the United States Department of Energy under grant contract de-sc0012704. NR 58 TC 3 Z9 3 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1434-6044 EI 1434-6052 J9 EUR PHYS J C JI Eur. Phys. J. C PD DEC 30 PY 2016 VL 77 IS 1 AR 8 DI 10.1140/epjc/s10052-016-4578-7 PG 13 WC Physics, Particles & Fields SC Physics GA EG9RW UT WOS:000391398200003 ER PT J AU Boughezal, R Campbell, JM Ellis, RK Focke, C Giele, W Liu, XH Petriello, F Williams, C AF Boughezal, Radja Campbell, John M. Ellis, R. Keith Focke, Christfried Giele, Walter Liu, Xiaohui Petriello, Frank Williams, Ciaran TI Color-singlet production at NNLO in MCFM SO EUROPEAN PHYSICAL JOURNAL C LA English DT Article ID HIGGS-BOSON PRODUCTION; JET CROSS-SECTIONS; TO-LEADING ORDER; COLLINEAR EFFECTIVE THEORY; DOUBLE-REAL RADIATION; HADRON COLLIDERS; SECTOR DECOMPOSITION; NUMERICAL EVALUATION; MULTILOOP INTEGRALS; QCD CORRECTIONS AB We present the implementation of several colorsinglet final-state processes at Next-to-Next-to Leading Order (NNLO) accuracy in QCD to the publicly available parton-level Monte Carlo program MCFM. Specifically we discuss the processes pp. H, pp. Z, pp. W, pp -> HZ, pp -> HW and pp -> gamma gamma. Decays of the unstable bosons are fully included, resulting in a flexible fully differential Monte Carlo code. The NNLO corrections have been calculated using the non-local N-jettiness subtraction approach. Special attention is given to the numerical aspects of running MCFM for these processes at this order. We pay particular attention to the systematic uncertainties due to the power corrections induced by the N-jettiness regularization scheme and the evaluation time needed to run the hybrid openMP/ MPI version of MCFM at NNLO on multiprocessor systems. C1 [Boughezal, Radja; Petriello, Frank] Argonne Natl Lab, Div High Energy Phys, Argonne, IL 60439 USA. [Campbell, John M.; Giele, Walter] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Ellis, R. Keith] Univ Durham, Inst Particle Phys Phenomenol, Dept Phys, Durham DH1 3LE, England. [Focke, Christfried; Petriello, Frank] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA. [Liu, Xiaohui] Univ Maryland, Maryland Ctr Fundamental Phys, College Pk, MD 20742 USA. [Williams, Ciaran] SUNY Buffalo, Dept Phys, Buffalo, NY 14260 USA. RP Boughezal, R (reprint author), Argonne Natl Lab, Div High Energy Phys, Argonne, IL 60439 USA. EM rboughezal@anl.gov; johnmc@fnal.gov; keith.ellis@durham.ac.uk; christfried.focke@northwestern.edu; giele@fnal.gov; xhliu@umd.edu; f-petriello@northwestern.edu; ciaranwi@buffalo.edu FU DOE [DE-AC02-06CH11357, DE-AC02-07CH11359, DE-FG02-93ER-40762, DE-FG02-91ER40684]; NSF [PHY-1520916]; Center for Computational Research at the University at Buffalo; U. S. National Science Foundation [NSF PHY11-25915, NSF PHY-1619877] FX RKE would like to thank Robert Harlander for helpful discussions. R. B. is supported by the DOE contract DE-AC02-06CH11357. J. C. and W. G. are supported by the DOE contract DE-AC02-07CH11359. C. F. is supported by the NSF Grant PHY-1520916. X. L. is supported by the DOE Grant DE-FG02-93ER-40762. F. P. is supported by the DOE Grants DE-FG02-91ER40684 and DE-AC02-06CH11357. Support was provided by the Center for Computational Research at the University at Buffalo. R. B., W. G., X. L., and F. P. thank the Kavli Institute for Theoretical Physics at the University of California, Santa Barbara, which is supported by the U. S. National Science Foundation under Grant No. NSF PHY11-25915. C. W. is supported U. S. National Science Foundation under Grant No. NSF PHY-1619877 NR 89 TC 1 Z9 1 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1434-6044 EI 1434-6052 J9 EUR PHYS J C JI Eur. Phys. J. C PD DEC 30 PY 2016 VL 77 IS 1 AR 7 DI 10.1140/epjc/s10052-016-4558-y PG 18 WC Physics, Particles & Fields SC Physics GA EG9RW UT WOS:000391398200002 ER PT J AU Aab, A Abreu, P Aglietta, M Al Samarai, I Albuquerque, IFM Allekotte, I Almela, A Castillo, JA Alvarez-Muniz, J Ambrosio, M Anastasi, GA Anchordoqui, L Andrada, B Andringa, S Aramo, C Arqueros, F Arsene, N Asorey, H Assis, P Aublin, J Avila, G Badescu, AM Balaceanu, A Luz, RJB Baus, C Beatty, JJ Becker, KH Bellido, JA Berat, C Bertaina, ME Bertou, X Biermann, PL Billoir, P Biteau, J Blaess, SG Blanco, A Blazek, J Bleve, C Bohacova, M Boncioli, D Bonifazi, C Borodai, N Botti, AM Brack, J Brancus, I Bretz, T Bridgeman, A Briechle, FL Buchholz, P Bueno, A Buitink, S Buscemi, M Caballero-Mora, KS Caccianiga, L Cancio, A Canfora, F Caramete, L Caruso, R Castellina, A Cataldi, G Cazon, L Cester, R Chavez, AG Chinellato, JA Chudoba, J Clay, RW Colalillo, R Coleman, A Collica, L Coluccia, MR Conceicao, R Contreras, F Cooper, MJ Coutu, S Covault, CE Cronin, J D'Amico, S Daniel, B Dasso, S Daumiller, K Dawson, BR de Almeida, RM de Jong, SJ De Mauro, G Neto, JRTD De Mitri, I De Oliveira, J de Souza, V Debatin, J Deligny, O Di Giulio, C Di Matteo, A Castro, MLD Diogo, F Dobrigkeit, C D'Olivo, JC Dorofeev, A dos Anjos, RC Dova, MT Dundovic, A Ebr, J Engel, R Erdmann, M Erfani, M Escobar, CO Espadanal, J Etchegoyen, A Falcke, H Fang, K Farrar, G Fauth, AC Fazzini, N Fick, B Figueira, JM Filipcic, A Fratu, O Freire, MM Fujii, T Fuster, A Gaior, R Garcia, B Garcia-Pinto, D Gate, F Gemmeke, H Gherghel-Lascu, A Ghia, PL Giaccari, U Giammarchi, M Giller, M Glas, D Glaser, C Glass, H Golup, G Berisso, MG Vitale, PFG Gonzalez, N Gookin, B Gorgi, A Gorham, P Gouffon, P Grillo, AF Grubb, TD Guarino, F Guedes, GP Hampel, MR Hansen, P Harari, D Harrison, TA Harton, JL Hasankiadeh, Q Haungs, A Hebbeker, T Heck, D Heimann, P Herve, AE Hill, GC Hojvat, C Holt, E Homola, P Horandel, JR Horvath, P Hrabovsky, M Huege, T Hulsman, J Insolia, A Isar, PG Jandt, I Jansen, S Johnsen, JA Josebachuili, M Kaapa, A Kambeitz, O Kampert, KH Kasper, P Katkov, I Keilhauer, B Kemp, E Kemp, J Kieckhafer, RM Klages, HO Kleifges, M Kleinfeller, J Krause, R Krohm, N Kuempel, D Mezek, GK Kunka, N Awad, AK LaHurd, D Lauscher, M Lebrun, P Legumina, R de Oliveira, MAL Letessier-Selvon, A Lhenry-Yvon, I Link, K Lopes, L Lopez, R Casado, AL Luce, Q Lucero, A Malacari, M Mallamaci, M Mandat, D Mantsch, P Mariazzi, AG Maris, IC Marsella, G Martello, D Martinez, H Bravo, OM Meza, JJM Mathes, HJ Mathys, S Matthews, J Matthews, JAJ Matthiae, G Mayotte, E Mazur, PO Medina, C Medina-Tanco, G Melo, D Menshikov, A Messina, S Micheletti, MI Middendorf, L Minaya, IA Miramonti, L Mitrica, B Mockler, D Molina-Bueno, L Mollerach, S Montanet, F Morello, C Mostafa, M Muller, G Muller, MA Muller, S Naranjo, I Nellen, L Neuser, J Nguyen, PH Niculescu-Oglinzanu, M Niechciol, M Niemietz, L Niggemann, T Nitz, D Nosek, D Novotny, V Nozka, H Nunez, LA Ochilo, L Oikonomou, F Olinto, A Selmi-Dei, DP Palatka, M Pallotta, J Papenbreer, P Parente, G Parra, A Paul, T Pech, M Pedreira, F Pekala, J Pelayo, R Pena-Rodriguez, J Pereira, LAS Perrone, L Peters, C Petrera, S Phuntsok, J Piegaia, R Pierog, T Pieroni, P Pimenta, M Pirronello, V Platino, M Plum, M Porowski, C Prado, RR Privitera, P Prouza, M Quel, EJ Querchfeld, S Quinn, S Ramos-Pollan, R Rautenberg, J Ravignani, D Reinert, D Revenu, B Ridky, J Risse, M Ristori, P Rizi, V de Carvalho, WR Fernandez, GR Rojo, JR Rogozin, D Roth, M Roulet, E Rovero, AC Saffi, SJ Saftoiu, A Salazar, H Saleh, A Greus, FS Salina, G Gomez, JDS Sanchez, F Sanchez-Lucas, P Santos, EM Santos, E Sarazin, F Sarkar, B Sarmento, R Sarmiento, CA Sato, R Schauer, M Scherini, V Schieler, H Schimp, M Schmidt, D Scholten, O Schovanek, P Schroder, FG Schulz, A Schulz, J Schumacher, J Sciutto, SJ Segreto, A Settimo, M Shadkam, A Shellard, RC Sigl, G Silli, G Sima, O Smialkowski, A Smida, R Snow, GR Sommers, P Sonntag, S Sorokin, J Squartini, R Stanca, D Stanic, S Stasielak, J Stassi, P Strafella, F Suarez, F Duran, MS Sudholz, T Suomijarvi, T Supanitsky, AD Swain, J Szadkowski, Z Taboada, A Taborda, OA Tapia, A Theodoro, VM Timmermans, C Peixoto, CJT Tomankova, L Tome, B Elipe, GT Machado, DT Torri, M Travnicek, P Trini, M Ulrich, R Unger, M Urban, M Galicia, JFV Valino, I Valore, L van Aar, G van Bodegom, P van den Berg, AM van Vliet, A Varela, E Cardenas, BV Varner, G Vazquez, JR Vazquez, RA Veberic, D Quispe, IDV Verzi, V Vicha, J Villasenor, L Vorobiov, S Wahlberg, H Wainberg, O Walz, D Watson, AA Weber, M Weindl, A Wiencke, L Wilczynski, H Winchen, T Wittkowski, D Wundheiler, B Wykes, S Yang, L Yelos, D Yushkov, A Zas, E Zavrtanik, D Zavrtanik, M Zepeda, A Zimmermann, B Ziolkowski, M Zong, Z Zuccarello, F AF Aab, A. Abreu, P. Aglietta, M. Al Samarai, I. Albuquerque, I. F. M. Allekotte, I. Almela, A. Alvarez Castillo, J. Alvarez-Muniz, J. Ambrosio, M. Anastasi, G. A. Anchordoqui, L. Andrada, B. Andringa, S. Aramo, C. Arqueros, F. Arsene, N. Asorey, H. Assis, P. Aublin, J. Avila, G. Badescu, A. M. Balaceanu, A. Barreira Luz, R. J. Baus, C. Beatty, J. J. Becker, K. H. Bellido, J. A. Berat, C. Bertaina, M. E. Bertou, X. Biermann, P. L. Billoir, P. Biteau, J. Blaess, S. G. Blanco, A. Blazek, J. Bleve, C. Bohacova, M. Boncioli, D. Bonifazi, C. Borodai, N. Botti, A. M. Brack, J. Brancus, I. Bretz, T. Bridgeman, A. Briechle, F. L. Buchholz, P. Bueno, A. Buitink, S. Buscemi, M. Caballero-Mora, K. S. Caccianiga, L. Cancio, A. Canfora, F. Caramete, L. Caruso, R. Castellina, A. Cataldi, G. Cazon, L. Cester, R. Chavez, A. G. Chinellato, J. A. Chudoba, J. Clay, R. W. Colalillo, R. Coleman, A. Collica, L. Coluccia, M. R. Conceicao, R. Contreras, F. Cooper, M. J. Coutu, S. Covault, C. E. Cronin, J. D'Amico, S. Daniel, B. Dasso, S. Daumiller, K. Dawson, B. R. de Almeida, R. M. de Jong, S. J. De Mauro, G. de Mello Neto, J. R. T. De Mitri, I. De Oliveira, J. de Souza, V. Debatin, J. Deligny, O. Di Giulio, C. Di Matteo, A. Diaz Castro, M. L. Diogo, F. Dobrigkeit, C. D'Olivo, J. C. Dorofeev, A. dos Anjos, R. C. Dova, M. T. Dundovic, A. Ebr, J. Engel, R. Erdmann, M. Erfani, M. Escobar, C. O. Espadanal, J. Etchegoyen, A. Falcke, H. Fang, K. Farrar, G. Fauth, A. C. Fazzini, N. Fick, B. Figueira, J. M. Filipcic, A. Fratu, O. Freire, M. M. Fujii, T. Fuster, A. Gaior, R. Garcia, B. Garcia-Pinto, D. Gate, F. Gemmeke, H. Gherghel-Lascu, A. Ghia, P. L. Giaccari, U. Giammarchi, M. Giller, M. Glas, D. Glaser, C. Glass, H. Golup, G. Gomez Berisso, M. Gomez Vitale, P. F. Gonzalez, N. Gookin, B. Gorgi, A. Gorham, P. Gouffon, P. Grillo, A. F. Grubb, T. D. Guarino, F. Guedes, G. P. Hampel, M. R. Hansen, P. Harari, D. Harrison, T. A. Harton, J. L. Hasankiadeh, Q. Haungs, A. Hebbeker, T. Heck, D. Heimann, P. Herve, A. E. Hill, G. C. Hojvat, C. Holt, E. Homola, P. Horandel, J. R. Horvath, P. Hrabovsky, M. Huege, T. Hulsman, J. Insolia, A. Isar, P. G. Jandt, I. Jansen, S. Johnsen, J. A. Josebachuili, M. Kaeaepae, A. Kambeitz, O. Kampert, K. H. Kasper, P. Katkov, I. Keilhauer, B. Kemp, E. Kemp, J. Kieckhafer, R. M. Klages, H. O. Kleifges, M. Kleinfeller, J. Krause, R. Krohm, N. Kuempel, D. Mezek, G. Kukec Kunka, N. Awad, A. Kuotb LaHurd, D. Lauscher, M. Lebrun, P. Legumina, R. Leigui de Oliveira, M. A. Letessier-Selvon, A. Lhenry-Yvon, I. Link, K. Lopes, L. Lopez, R. Lopez Casado, A. Luce, Q. Lucero, A. Malacari, M. Mallamaci, M. Mandat, D. Mantsch, P. Mariazzi, A. G. Maris, I. C. Marsella, G. Martello, D. Martinez, H. Martinez Bravo, O. Masias Meza, J. J. Mathes, H. J. Mathys, S. Matthews, J. Matthews, J. A. J. Matthiae, G. Mayotte, E. Mazur, P. O. Medina, C. Medina-Tanco, G. Melo, D. Menshikov, A. Messina, S. Micheletti, M. I. Middendorf, L. Minaya, I. A. Miramonti, L. Mitrica, B. Mockler, D. Molina-Bueno, L. Mollerach, S. Montanet, F. Morello, C. Mostafa, M. Mueller, G. Muller, M. A. Mueller, S. Naranjo, I. Nellen, L. Neuser, J. Nguyen, P. H. Niculescu-Oglinzanu, M. Niechciol, M. Niemietz, L. Niggemann, T. Nitz, D. Nosek, D. Novotny, V. Nozka, H. Nunez, L. A. Ochilo, L. Oikonomou, F. Olinto, A. Pakk Selmi-Dei, D. Palatka, M. Pallotta, J. Papenbreer, P. Parente, G. Parra, A. Paul, T. Pech, M. Pedreira, F. Pekala, J. Pelayo, R. Pena-Rodriguez, J. Pereira, L. A. S. Perrone, L. Peters, C. Petrera, S. Phuntsok, J. Piegaia, R. Pierog, T. Pieroni, P. Pimenta, M. Pirronello, V. Platino, M. Plum, M. Porowski, C. Prado, R. R. Privitera, P. Prouza, M. Quel, E. J. Querchfeld, S. Quinn, S. Ramos-Pollan, R. Rautenberg, J. Ravignani, D. Reinert, D. Revenu, B. Ridky, J. Risse, M. Ristori, P. Rizi, V. Rodrigues de Carvalho, W. Fernandez, G. Rodriguez Rodriguez Rojo, J. Rogozin, D. Roth, M. Roulet, E. Rovero, A. C. Saffi, S. J. Saftoiu, A. Salazar, H. Saleh, A. Greus, F. Salesa Salina, G. Sanabria Gomez, J. D. Sanchez, F. Sanchez-Lucas, P. Santos, E. M. Santos, E. Sarazin, F. Sarkar, B. Sarmento, R. Sarmiento, C. A. Sato, R. Schauer, M. Scherini, V. Schieler, H. Schimp, M. Schmidt, D. Scholten, O. Schovanek, P. Schroeder, F. G. Schulz, A. Schulz, J. Schumacher, J. Sciutto, S. J. Segreto, A. Settimo, M. Shadkam, A. Shellard, R. C. Sigl, G. Silli, G. Sima, O. Smialkowski, A. Smida, R. Snow, G. R. Sommers, P. Sonntag, S. Sorokin, J. Squartini, R. Stanca, D. Stanic, S. Stasielak, J. Stassi, P. Strafella, F. Suarez, F. Suarez Duran, M. Sudholz, T. Suomijarvi, T. Supanitsky, A. D. Swain, J. Szadkowski, Z. Taboada, A. Taborda, O. A. Tapia, A. Theodoro, V. M. Timmermans, C. Todero Peixoto, C. J. Tomankova, L. Tome, B. Torralba Elipe, G. Torres Machado, D. Torri, M. Travnicek, P. Trini, M. Ulrich, R. Unger, M. Urban, M. Valdes Galicia, J. F. Valino, I. Valore, L. van Aar, G. van Bodegom, P. van den Berg, A. M. van Vliet, A. Varela, E. Vargas Cardenas, B. Varner, G. Vazquez, J. R. Vazquez, R. A. Veberic, D. Vergara Quispe, I. D. Verzi, V. Vicha, J. Villasenor, L. Vorobiov, S. Wahlberg, H. Wainberg, O. Walz, D. Watson, A. A. Weber, M. Weindl, A. Wiencke, L. Wilczynski, H. Winchen, T. Wittkowski, D. Wundheiler, B. Wykes, S. Yang, L. Yelos, D. Yushkov, A. Zas, E. Zavrtanik, D. Zavrtanik, M. Zepeda, A. Zimmermann, B. Ziolkowski, M. Zong, Z. Zuccarello, F. CA Pierre Auger Collaboration TI Ultrahigh-energy neutrino follow-up of gravitational wave events GW150914 and GW151226 with the Pierre Auger Observatory SO PHYSICAL REVIEW D LA English DT Article ID GAMMA-RAY BURSTS AB On September 14, 2015 the Advanced LIGO detectors observed their first gravitational wave (GW) transient GW150914. This was followed by a second GW event observed on December 26, 2015. Both events were inferred to have arisen from the merger of black holes in binary systems. Such a system may emit neutrinos if there are magnetic fields and disk debris remaining from the formation of the two black holes. With the surface detector array of the Pierre Auger Observatory we can search for neutrinos with energy E-nu above 100 PeV from pointlike sources across the sky with equatorial declination from about -65 degrees to +60 degrees, and, in particular, from a fraction of the 90% confidence-level inferred positions in the sky of GW150914 and GW151226. A targeted search for highly inclined extensive air showers, produced either by interactions of downward-going neutrinos of all flavors in the atmosphere or by the decays of tau leptons originating from tau-neutrino interactions in the Earth's crust (Earth-skimming neutrinos), yielded no candidates in the Auger data collected within +/- 500 s around or 1 day after the coordinated universal time (UTC) of GW150914 and GW151226, as well as in the same search periods relative to the UTC time of the GW candidate event LVT151012. From the nonobservation we constrain the amount of energy radiated in ultrahigh-energy neutrinos from such remarkable events. C1 [Aab, A.; Buchholz, P.; Erfani, M.; Heimann, P.; Niechciol, M.; Ochilo, L.; Risse, M.; Sonntag, S.; Ziolkowski, M.] Univ Siegen, Fachbereich Phys Expt Teilchenphys 7, Siegen, Germany. [Abreu, P.; Andringa, S.; Assis, P.; Barreira Luz, R. 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[Blazek, J.; Bohacova, M.; Chudoba, J.; Ebr, J.; Mandat, D.; Palatka, M.; Pech, M.; Prouza, M.; Ridky, J.; Schovanek, P.; Travnicek, P.; Vicha, J.] Acad Sci Czech Republic, Inst Phys FZU, Prague, Czech Republic. [Bleve, C.; Coluccia, M. R.; De Mitri, I.; Marsella, G.; Martello, D.; Perrone, L.; Scherini, V.; Strafella, F.] Univ Salento, Dipartimento Matemat Fis E De Giorgi, Lecce, Italy. [Bleve, C.; Cataldi, G.; Coluccia, M. R.; D'Amico, S.; De Mitri, I.; Marsella, G.; Martello, D.; Perrone, L.; Scherini, V.; Strafella, F.] INFN, Sez Lecce, Lecce, Italy. [Boncioli, D.; Grillo, A. F.] INFN, Lab Nazl Gran Sasso, Assergi, Italy. [Bonifazi, C.; de Mello Neto, J. R. T.; Giaccari, U.] Univ Fed Rio de Janeiro, Inst Fis, Rio de Janeiro, Brazil. [Borodai, N.; Homola, P.; Pekala, J.; Porowski, C.; Stasielak, J.; Wilczynski, H.] Inst Nucl Phys PAN, Krakow, Poland. [Botti, A. 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[Buitink, S.; Canfora, F.; de Jong, S. J.; De Mauro, G.; Falcke, H.; Horandel, J. R.; Jansen, S.; Schulz, J.; Timmermans, C.; van Aar, G.; van Vliet, A.; Wykes, S.] Radboud Univ Nijmegen, IMAPP, Nijmegen, Netherlands. [Buscemi, M.; Caruso, R.; Insolia, A.; Paul, T.; Pirronello, V.; Zuccarello, F.] Univ Catania, Dipartimento Fis & Astron, Catania, Italy. [Buscemi, M.; Caruso, R.; Insolia, A.; Pirronello, V.; Segreto, A.; Zuccarello, F.] INFN, Sez Catania, Catania, Italy. [Caballero-Mora, K. S.] Univ Autonoma Chiapas, Tuxtla Gutierrez, Chiapas, Mexico. [Caramete, L.; Isar, P. G.] Inst Space Sci, Bucharest, Romania. [Chavez, A. G.; Villasenor, L.] Univ Michoacana, Morelia, Michoacan, Mexico. [Chinellato, J. A.; Daniel, B.; Diaz Castro, M. L.; Dobrigkeit, C.; Escobar, C. O.; Fauth, A. C.; Kemp, E.; Muller, M. A.; Pakk Selmi-Dei, D.; Pereira, L. A. S.; Theodoro, V. M.] Univ Estadual Campinas UNICAMP, Campinas, Brazil. [Colalillo, R.; Guarino, F.; Valore, L.] Univ Napoli Federico II, Dipartimento Fis Ettore Pancini, Naples, Italy. [Coleman, A.; Coutu, S.; Mostafa, M.; Oikonomou, F.; Phuntsok, J.; Greus, F. Salesa; Sommers, P.] Penn State Univ, University Pk, PA 16802 USA. [Covault, C. E.; LaHurd, D.; Quinn, S.] Case Western Reserve Univ, Cleveland, OH 44106 USA. [Cronin, J.; Fang, K.; Fujii, T.; Malacari, M.; Olinto, A.; Privitera, P.] Univ Chicago, Chicago, IL 60637 USA. [D'Amico, S.] Univ Salento, Dipartimento Ingn, Lecce, Italy. [Dasso, S.; Rovero, A. C.; Supanitsky, A. D.] Univ Buenos Aires, CONICET, IAFE, Buenos Aires, DF, Argentina. [Dasso, S.; Masias Meza, J. J.; Piegaia, R.; Pieroni, P.] Univ Buenos Aires, Dept Fis, FCEyN, Buenos Aires, DF, Argentina. [Dasso, S.; Masias Meza, J. J.; Piegaia, R.; Pieroni, P.] Univ Buenos Aires, Dept Ciencias Atmosfera & Oceanos, FCEyN, Buenos Aires, DF, Argentina. [de Almeida, R. M.; De Oliveira, J.] Univ Fed Fluminense, Volta Redonda, Brazil. [de Jong, S. J.; Falcke, H.; Horandel, J. R.; Jansen, S.; Timmermans, C.] NIKHEF, Sci Pk, Amsterdam, Netherlands. [de Souza, V.; Prado, R. R.] Univ Sao Carlos, Sao Carlos, SP, Brazil. [Di Giulio, C.; Matthiae, G.; Fernandez, G. Rodriguez] Univ Roma Tor Vergata, Dipartimento Fis, Rome, Italy. [Di Giulio, C.; Matthiae, G.; Fernandez, G. Rodriguez; Salina, G.; Verzi, V.] INFN, Sez Roma Tor Vergata, Rome, Italy. [Di Matteo, A.; Petrera, S.; Rizi, V.] Univ Aquila, Dipartimento Sci Fis & Chim, Laquila, Italy. [Di Matteo, A.; Rizi, V.] INFN, Grp Collegato Aquila, Laquila, Italy. [dos Anjos, R. C.] Univ Fed Parana, Setor Palotina, Brazil. [Dova, M. T.; Hansen, P.; Mariazzi, A. G.; Sciutto, S. J.; Vergara Quispe, I. D.; Wahlberg, H.] Natl Univ La Plata, IFLP, La Plata, Buenos Aires, Argentina. [Dova, M. T.; Hansen, P.; Mariazzi, A. G.; Sciutto, S. J.; Vergara Quispe, I. D.; Wahlberg, H.] Consejo Nacl Invest Cient & Tecn, La Plata, Buenos Aires, Argentina. [Dundovic, A.; Petrera, S.; Sigl, G.] Univ Hamburg, Inst Theoret Phys 2, Hamburg, Germany. [Escobar, C. O.; Fazzini, N.; Glass, H.; Hojvat, C.; Kasper, P.; Lebrun, P.; Mantsch, P.; Mazur, P. O.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Falcke, H.] Stichting Astronom Onderzoek Nederland ASTRON, Dwingeloo, Netherlands. [Farrar, G.; Unger, M.] NYU, New York, NY USA. [Fick, B.; Kieckhafer, R. M.; Nitz, D.] Michigan Technol Univ, Houghton, MI 49931 USA. [Filipcic, A.; Zavrtanik, D.; Zavrtanik, M.] J Stefan Inst, Expt Particle Phys Dept, Ljubljana, Slovenia. [Filipcic, A.; Mezek, G. Kukec; Saleh, A.; Stanic, S.; Trini, M.; Vorobiov, S.; Yang, L.; Zavrtanik, D.; Zavrtanik, M.] Univ Nova Gorica, Lab Astroparticle Phys, Nova Gorica, Slovenia. [Freire, M. M.; Micheletti, M. I.] UNR, CONICET, Inst Fis Rosario IFIR, Rosario, Santa Fe, Argentina. [Freire, M. M.; Micheletti, M. I.] UNR, Fac Ciencias Bioquim & Farmaceut, Rosario, Santa Fe, Argentina. [Garcia, B.] UNSAM, Inst Tecnol Detecc & Astroparticulas, Fac Reg Mendoza, CONICET CNEA, Mendoza, Argentina. [Garcia, B.] Univ Tecnol Nacl, Mendoza, Argentina. [Gate, F.; Gemmeke, H.; Kleifges, M.; Kunka, N.; Menshikov, A.; Weber, M.; Zimmermann, B.] IPE, Karlsruhe Inst Technol, Karlsruhe, Germany. [Giammarchi, M.; Mallamaci, M.; Miramonti, L.] INFN, Sez Milano, Milan, Italy. [Giller, M.; Glas, D.; Legumina, R.; Smialkowski, A.; Szadkowski, Z.] Univ Lodz, Fac Astrophys, Lodz, Poland. [Gorham, P.; Varner, G.] Univ Hawaii, Honolulu, HI USA. [Guedes, G. P.] Univ Estadual Feira de Santana, Feira de Santana, Brazil. [Hasankiadeh, Q.; Messina, S.; Scholten, O.; van den Berg, A. M.] Univ Groningen, KVI, Ctr Adv Radiat, Groningen, Netherlands. [Horvath, P.; Hrabovsky, M.; Nozka, H.] Palacky Univ, RCPTM, Olomouc, Czech Republic. [Johnsen, J. A.; Medina, C.; Sarazin, F.; Wiencke, L.] Colorado Sch Mines, Golden, CO 80401 USA. [Leigui de Oliveira, M. A.] Univ Fed Abc, Santo Andre, Brazil. [Lopez, R.; Martinez Bravo, O.; Parra, A.; Salazar, H.; Varela, E.] BUAP, Puebla, Mexico. [Mallamaci, M.; Miramonti, L.; Torri, M.] Univ Milan, Dipartimento Fis, Milan, Italy. [Martinez, H.; Zepeda, A.] Ctr Invest Estudios Avanzados IPN CINVESTAV, Mexico City, DF, Mexico. [Matthews, J.; Shadkam, A.] Louisiana State Univ, Baton Rouge, LA 70803 USA. [Matthews, J. A. J.] Univ New Mexico, Albuquerque, NM 87131 USA. [Muller, M. A.] Univ Fed Pelotas, Pelotas, Brazil. [Nosek, D.; Novotny, V.] Univ Prague, Inst Particle & Nucl Phys, Prague, Czech Republic. [Pallotta, J.; Quel, E. J.; Ristori, P.] CITEDEF, Ctr Invest Laseres & Aplicac, Buenos Aires, DF, Argentina. [Pallotta, J.; Quel, E. J.; Ristori, P.] Consejo Nacl Invest Cient & Tecn, Buenos Aires, DF, Argentina. [Paul, T.; Swain, J.] Northeastern Univ, Boston, MA 02115 USA. [Pelayo, R.] UPIITA IPN, Mexico City, DF, Mexico. [Revenu, B.] Univ Nantes, SUBATECH, Ecole Mines Nantes, CNRS IN2P3, Nantes, France. [Segreto, A.] INAF, Ist Astrofis Spaziale & Fis Cosm Palermo, Palermo, Italy. [Shellard, R. C.] CBPF, Rio De Janeiro, Brazil. [Snow, G. R.] Univ Nebraska, Lincoln, NE USA. [Todero Peixoto, C. J.] Univ Sao Paulo, Escola Engn Lorena, Lorena, Brazil. [Torres Machado, D.] Univ Fed Rio de Janeiro, Inst Fis, Rio de Janeiro, Brazil. [Watson, A. A.] Univ Leeds, Sch Phys & Astron, Leeds, W Yorkshire, England. [Boncioli, D.] Deutsch Elekt Synchrotron DESY, Zeuthen, Germany. [Scholten, O.] Vrije Univ Brussels, Brussels, Belgium. RP Aab, A (reprint author), Univ Siegen, Fachbereich Phys Expt Teilchenphys 7, Siegen, Germany. RI Mitrica, Bogdan/D-5201-2009; Sao Carlos Institute of Physics, IFSC/USP/M-2664-2016; Arqueros, Fernando/K-9460-2014; Valino, Ines/J-8324-2012; Bueno, Antonio/F-3875-2015; Beatty, James/D-9310-2011; Badescu, Alina/B-6087-2012; dos Santos, Eva/N-6351-2013; Rodriguez Fernandez, Gonzalo/C-1432-2014; Nosek, Dalibor/F-1129-2017; Caramete, Laurentiu/C-2328-2011; OI Arqueros, Fernando/0000-0002-4930-9282; Valino, Ines/0000-0001-7823-0154; Bueno, Antonio/0000-0002-7439-4247; Beatty, James/0000-0003-0481-4952; dos Santos, Eva/0000-0002-0474-8863; Rodriguez Fernandez, Gonzalo/0000-0002-4683-230X; Nosek, Dalibor/0000-0001-6219-200X; Nunez, Luis/0000-0003-4575-5899 FU Comision Nacional de Energia Atomica; Agencia Nacional de Promocion Cientifica y Tecnologica (ANPCyT); Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET); Gobierno de la Provincia de Mendoza; Municipalidad de Malargue; NDM Holdings; Valle Las Lenas; Australian Research Council; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq); Financiadora de Estudos e Projetos (FINEP); Fundacao de Amparo a Pesquisa do Estado de Rio de Janeiro (FAPERJ); Sao Paulo Research Foundation (FAPESP) [2010/07359-6, 1999/05404-3]; Ministerio de Ciencia e Tecnologia (MCT), Brazil [MSMT CR LG15014, LO1305, LM2015038]; Czech Science Foundation, Czech Republic [14-17501S]; Centre de Calcul IN2P3/CNRS; Centre National de la Recherche Scientifique (CNRS); Conseil Regional Ile-de-France; Departement Physique Nucleaire et Corpusculaire (PNC-IN2P3/CNRS); Departement Sciences de l'Univers (SDU-INSU/CNRS); Institut Lagrange de Paris (ILP) within the Investissements d'Avenir Programme, France [LABEX ANR-10-LABX-63, ANR-11-IDEX-0004-02]; Bundesministerium fur Bildung und Forschung (BMBF); Deutsche Forschungsgemeinschaft (DFG); Finanzministerium Baden-Wurttemberg; Helmholtz Alliance for Astroparticle Physics (HAP); Helmholtz-Gemeinschaft Deutscher Forschungszentren (HGF); Ministerium fur Wissenschaft und Forschung; Nordrhein Westfalen; Ministerium fur Wissenschaft, Forschung und Kunst; Baden-Wurttembe Germany; Istituto Nazionale di Fisica Nucleare (INFN); Istituto Nazionale di Astrofisica (INAF); Ministero dell'Istruzione, dell'Universita e della Ricerca (MIUR); Gran Sasso Center for Astroparticle Physics (CFA); CETEMPS Center of Excellence; Ministero degli Affari Esteri (MAE), Italy; Consejo Nacional de Ciencia y Tecnologia (CONACYT), Mexico [167733]; Universidad Nacional Autonoma de Mexico (UNAM), Mexico [PAPIIT DGAPA-UNAM]; Ministerie van Onderwijs, Cultuur en Wetenschap; Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO); Stichting voor Fundamenteel Onderzoek der Materie (FOM)Netherlands; National Centre for Research and Development [ERA-NET-ASPERA/01/11, ERA-NET-ASPERA/02/11]; National Science Centre, Poland [2013/08/M/ST9/00322, 2013/08/M/ST9/00728, HARMONIA 5-2013/10/M/ST9/00062]; Portuguese national funds; FEDER funds within Programa Operacional Factores de Competitividade through Fundacao para a Ciencia e a Tecnologia (COMPETE), Portugal; Romanian Authority for Scientific Research ANCS, CNDI-UEFISCDI partnership projects [20/2012, 194/2012, PN 16 42 01 02]; Slovenian Research Agency, Slovenia; Comunidad de Madrid; Fondo Europeo de Desarrollo Regional (FEDER) funds; Ministerio de Economia y Competitividad; Xunta de Galicia; European Community 7th Framework Program, Spain [FP7PEOPLE- 2012-IEF-328826]; Science and Technology Facilities Council, United Kingdom; Department of Energy [DE-AC02-07CH11359, DE-FR02-04ER41300, DE-FG0299ER41107, DE-SC0011689]; National Science Foundation [0450696]; Grainger Foundation, USA; NAFOSTED, Vietnam; Marie Curie-IRSES/EPLANET; European Particle Physics Latin American Network; European Union 7th Framework Program [PIRSES-2009-GA-246806]; UNESCO FX The successful installation, commissioning, and operation of the Pierre Auger Observatory would not have been possible without the strong commitment and effort from the technical and administrative staff in Malargue. We are very grateful to the following agencies and organizations for financial support. Comision Nacional de Energia Atomica, Agencia Nacional de Promocion Cientifica y Tecnologica (ANPCyT), Consejo Nacional de Investigaciones Cientificas y Tecnicas (CONICET), Gobierno de la Provincia de Mendoza, Municipalidad de Malargue, NDM Holdings, and Valle Las Lenas, in gratitude for their continuing cooperation over land access, Argentina; the Australian Research Council; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq), Financiadora de Estudos e Projetos (FINEP), Fundacao de Amparo a Pesquisa do Estado de Rio de Janeiro (FAPERJ), Sao Paulo Research Foundation (FAPESP) Grants No. 2010/07359-6 and No. 1999/05404-3, Ministerio de Ciencia e Tecnologia (MCT), Brazil, Grants No. MSMT CR LG15014, No. LO1305, and No. LM2015038; the Czech Science Foundation Grant No. 14-17501S, Czech Republic; Centre de Calcul IN2P3/CNRS, Centre National de la Recherche Scientifique (CNRS), Conseil Regional Ile-de-France, Departement Physique Nucleaire et Corpusculaire (PNC-IN2P3/CNRS), Departement Sciences de l'Univers (SDU-INSU/CNRS), Institut Lagrange de Paris (ILP) Grant No. LABEX ANR-10-LABX-63, within the Investissements d'Avenir Programme Grant No. ANR-11-IDEX-0004-02, France; Bundesministerium fur Bildung und Forschung (BMBF), Deutsche Forschungsgemeinschaft (DFG), Finanzministerium Baden-Wurttemberg, Helmholtz Alliance for Astroparticle Physics (HAP), Helmholtz-Gemeinschaft Deutscher Forschungszentren (HGF), Ministerium fur Wissenschaft und Forschung, Nordrhein Westfalen, Ministerium fur Wissenschaft, Forschung und Kunst, Baden-Wurttemberg, Germany; Istituto Nazionale di Fisica Nucleare (INFN), Istituto Nazionale di Astrofisica (INAF), Ministero dell'Istruzione, dell'Universita e della Ricerca (MIUR), Gran Sasso Center for Astroparticle Physics (CFA), CETEMPS Center of Excellence, Ministero degli Affari Esteri (MAE), Italy; Consejo Nacional de Ciencia y Tecnologia (CONACYT) Grant No. 167733, Mexico; Universidad Nacional Autonoma de Mexico (UNAM), Grant No. PAPIIT DGAPA-UNAM, Mexico; Ministerie van Onderwijs, Cultuur en Wetenschap, Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO), Stichting voor Fundamenteel Onderzoek der Materie (FOM), Netherlands; National Centre for Research and Development, Grants No. ERA-NET-ASPERA/01/11 and No. ERA-NET-ASPERA/02/11, National Science Centre, Grants No. 2013/08/M/ST9/00322, No. 2013/08/M/ST9/00728 and No. HARMONIA 5-2013/10/M/ST9/00062, Poland; Portuguese national funds and FEDER funds within Programa Operacional Factores de Competitividade through Fundacao para a Ciencia e a Tecnologia (COMPETE), Portugal; Romanian Authority for Scientific Research ANCS, CNDI-UEFISCDI partnership projects Grants No. 20/2012, No. 194/2012, and No. PN 16 42 01 02; Slovenian Research Agency, Slovenia; Comunidad de Madrid, Fondo Europeo de Desarrollo Regional (FEDER) funds, Ministerio de Economia y Competitividad, Xunta de Galicia, European Community 7th Framework Program, Grant No. FP7-PEOPLE-2012-IEF-328826, Spain; Science and Technology Facilities Council, United Kingdom; Department of Energy, Contracts No. DE-AC02-07CH11359, No. DE-FR02-04ER41300, No. DE-FG02-99ER41107, and No. DE-SC0011689; National Science Foundation, Grant No.; 0450696; the Grainger Foundation, USA; NAFOSTED, Vietnam; Marie Curie-IRSES/EPLANET, European Particle Physics Latin American Network, European Union 7th Framework Program, Grant No. PIRSES-2009-GA-246806; and UNESCO. NR 33 TC 0 Z9 0 U1 20 U2 20 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD DEC 30 PY 2016 VL 94 IS 12 AR 122007 DI 10.1103/PhysRevD.94.122007 PG 10 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EG4MF UT WOS:000391017700002 ER PT J AU Lin, BC Chen, BK Gao, YC Tse, CK Dong, CF Miao, LX Wang, BH AF Lin, Ben-Chuan Chen, Bo-Kui Gao, Ya-Chun Tse, Chi K. Dong, Chuan-Fei Miao, Li-Xin Wang, Bing-Hong TI Advanced Algorithms for Local Routing Strategy on Complex Networks (vol 11, e0156756, 2016) SO PLOS ONE LA English DT Correction C1 [Chen, Bo-Kui] Natl Univ Singapore, Sch Comp, Singapore, Singapore. [Dong, Chuan-Fei] Princeton Univ, Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Dong, Chuan-Fei] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA. NR 1 TC 0 Z9 0 U1 1 U2 1 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1932-6203 J9 PLOS ONE JI PLoS One PD DEC 30 PY 2016 VL 11 IS 12 AR e0163075 DI 10.1371/journal.pone.0163075 PG 1 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EG7LN UT WOS:000391229300001 PM 28036327 ER PT J AU Price, DN McBride, AA Anton, M Kusewitt, DF Norenberg, JP MacKenzie, DA Thompson, TA Muttil, P AF Price, Dominique N. McBride, Amber A. Anton, Martina Kusewitt, Donna F. Norenberg, Jeffrey P. MacKenzie, Debra A. Thompson, Todd A. Muttil, Pavan TI Longitudinal Assessment of Lung Cancer Progression in Mice Using the Sodium Iodide Symporter Reporter Gene and SPECT/CT Imaging SO PLOS ONE LA English DT Article ID POSITRON-EMISSION-TOMOGRAPHY; HUMAN SODIUM/IODIDE SYMPORTER; EXPRESSION IN-VIVO; TRANSGENE EXPRESSION; ANIMAL-MODELS; MOUSE MODEL; NUDE-MICE; CELLS; THERAPY; PET AB Lung cancer has the highest mortality rate of any tissue-specific cancer in both men and women. Research continues to investigate novel drugs and therapies to mitigate poor treatment efficacy, but the lack of a good descriptive lung cancer animal model for preclinical drug evaluation remains an obstacle. Here we describe the development of an orthotopic lung cancer animal model which utilizes the human sodium iodide symporter gene (hNIS; SLC5A5) as an imaging reporter gene for the purpose of non-invasive, longitudinal tumor quantification. hNIS is a glycoprotein that naturally transports iodide (I-) into thyroid cells and has the ability to symport the radiotracer Tc-99m-pertechnetate ((TcO4-)-Tc-99m). A549 lung adenocarcinoma cells were genetically modified with plasmid or lentiviral vectors to express hNIS. Modified cells were implanted into athymic nude mice to develop two tumor models: a subcutaneous and an orthotopic xenograft tumor model. Tumor progression was longitudinally imaged using SPECT/CT and quantified by SPECT voxel analysis. hNIS expression in lung tumors was analyzed by quantitative real-time PCR. Additionally, hematoxylin and eosin staining and visual inspection of pulmonary tumors was performed. We observed that lentiviral transduction provided enhanced and stable hNIS expression in A549 cells. Furthermore, (TcO4-)-Tc-99m uptake and accumulation was observed within lung tumors allowing for imaging and quantification of tumor mass at two-time points. This study illustrates the development of an orthotopic lung cancer model that can be longitudinally imaged throughout the experimental timeline thus avoiding inter-animal variability and leading to a reduction in total animal numbers. Furthermore, our orthotopic lung cancer animal model is clinically relevant and the genetic modification of cells for SPECT/CT imaging can be translated to other tissue-specific tumor animal models. C1 [Price, Dominique N.; McBride, Amber A.; MacKenzie, Debra A.; Thompson, Todd A.; Muttil, Pavan] Univ New Mexico, Hlth Sci Ctr, Coll Pharm, Dept Pharmaceut Sci, Albuquerque, NM 87131 USA. [McBride, Amber A.] Sandia Natl Labs, Albuquerque, NM USA. [Anton, Martina] Tech Univ Munich, Klinikum Rechts Isar, Inst Mol Immunol Expt Oncol & Therapy Res, Munich, Germany. [Kusewitt, Donna F.] Univ New Mexico, Sch Med, Dept Pathol, Albuquerque, NM 87131 USA. [Norenberg, Jeffrey P.] New Mexico Ctr Isotopes Med, Albuquerque, NM USA. [Norenberg, Jeffrey P.; Thompson, Todd A.; Muttil, Pavan] Univ New Mexico, Ctr Comprehens Canc, Albuquerque, NM 87131 USA. RP Muttil, P (reprint author), Univ New Mexico, Hlth Sci Ctr, Coll Pharm, Dept Pharmaceut Sci, Albuquerque, NM 87131 USA.; Muttil, P (reprint author), Univ New Mexico, Ctr Comprehens Canc, Albuquerque, NM 87131 USA. EM pmuttil@salud.unm.edu FU inviCRO; Takeda FX Dr. Norenberg has research grants sponsored by inviCRO and Takeda. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 47 TC 0 Z9 0 U1 5 U2 5 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1932-6203 J9 PLOS ONE JI PLoS One PD DEC 30 PY 2016 VL 11 IS 12 AR e0169107 DI 10.1371/journal.pone.0169107 PG 17 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EG7LN UT WOS:000391229300055 PM 28036366 ER PT J AU Liu, Z Yang, B Cao, WW Lookman, T AF Liu, Zhen Yang, Bin Cao, Wenwu Lookman, Turab TI Effect of misfit strain on ferroelectric domain formation at the morphotropic phase boundary SO PHYSICAL REVIEW B LA English DT Article ID TITANATE SOLID-SOLUTION; TRANSITION AB In the morphotropic phase boundary region where tetragonal and rhombohedral phases coexist in the ferroelectric solid solution PbZr1-xTixO3(PZT), large strains can be induced at the interface due to the lattice misfit of the two structures. We show that for bulk PZT the misfit strains between tetragonal and rhombohedral phases can lead to an adaptive monoclinic structure in the morphotropic phase boundary (MPB) region, similar to the effects of misfit strains between a crystal and substrate in epitaxial ferroelectric thin films. We use Landau theory to sixth order in polarization to provide insight into factors controlling the occurrence of the monoclinic phase in the MPB region. C1 [Liu, Zhen; Yang, Bin; Cao, Wenwu] Harbin Inst Technol, Sch Sci, Condensed Matter Sci & Technol Inst, Harbin 150080, Peoples R China. [Liu, Zhen; Yang, Bin; Cao, Wenwu] Harbin Inst Technol, Sch Sci, Dept Phys, Harbin 150080, Peoples R China. [Liu, Zhen; Lookman, Turab] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Cao, Wenwu] Penn State Univ, Mat Res Inst, University Pk, PA 16802 USA. [Cao, Wenwu] Penn State Univ, Dept Math, University Pk, PA 16802 USA. RP Cao, WW (reprint author), Harbin Inst Technol, Sch Sci, Condensed Matter Sci & Technol Inst, Harbin 150080, Peoples R China.; Cao, WW (reprint author), Harbin Inst Technol, Sch Sci, Dept Phys, Harbin 150080, Peoples R China.; Cao, WW (reprint author), Penn State Univ, Mat Res Inst, University Pk, PA 16802 USA.; Cao, WW (reprint author), Penn State Univ, Dept Math, University Pk, PA 16802 USA. EM dzk@psu.edu; txl@lanl.gov RI Cao, Wenwu/F-6091-2012 OI Cao, Wenwu/0000-0002-2447-1486 FU National Key Basic Research Program of China [2013CB632900]; Oversea Study Scholarship from the China Scholarship Council [201506120195] FX We thank Dezhen Xue for useful discussions. The work was supported by the National Key Basic Research Program of China (Grant No. 2013CB632900) and by the Oversea Study Scholarship from the China Scholarship Council (Grant No. 201506120195). NR 34 TC 0 Z9 0 U1 18 U2 18 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD DEC 30 PY 2016 VL 94 IS 21 AR 214117 DI 10.1103/PhysRevB.94.214117 PG 7 WC Physics, Condensed Matter SC Physics GA EG4IB UT WOS:000391006100002 ER PT J AU Altmannshofer, W Eby, J Gori, S Lotito, M Martone, M Tuckler, D AF Altmannshofer, Wolfgang Eby, Joshua Gori, Stefania Lotito, Matteo Martone, Mario Tuckler, Douglas TI Collider signatures of flavorful Higgs bosons SO PHYSICAL REVIEW D LA English DT Article ID DOUBLET; MODEL AB Motivated by our limited knowledge of the Higgs couplings to the first two generation fermions, we analyze the collider phenomenology of a class of two Higgs doublet models (2HDMs) with a nonstandard Yukawa sector. One Higgs doublet is mainly responsible for the masses of the weak gauge bosons and the third-generation fermions, while the second Higgs doublet provides mass for the lighter fermion generations. The characteristic collider signatures of this setup differ significantly from well-studied 2HDMs with natural flavor conservation, flavor alignment, or minimal flavor violation. New production mechanisms for the heavy scalar, pseudoscalar, and charged Higgs involving second-generation quarks can become dominant. The most interesting decay modes include H/A -> cc, tc, mu mu, tau mu and H-+/- -> cb, cs, mu nu. Searches for low-mass dimuon resonances are currently among the best probes of the heavy Higgs bosons in this setup. C1 [Altmannshofer, Wolfgang; Eby, Joshua; Gori, Stefania; Lotito, Matteo; Martone, Mario; Tuckler, Douglas] Univ Cincinnati, Dept Phys, Cincinnati, OH 45221 USA. [Eby, Joshua] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. RP Altmannshofer, W; Eby, J; Gori, S; Lotito, M; Martone, M; Tuckler, D (reprint author), Univ Cincinnati, Dept Phys, Cincinnati, OH 45221 USA.; Eby, J (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. EM altmanwg@ucmail.uc.edu; ebyja@mail.uc.edu; stefania.gori@ucmail.uc.edu; lotitomo@mail.uc.edu; martonmo@ucmail.uc.edu; tuckleds@mail.uc.edu FU University of Cincinnati; National Science Foundation [PHY-1066293, NSF PHY11-25915]; Mainz Institute for Theoretical Physics (MITP); Mary J. Hanna Fellowship through the Department of Physics at University of Cincinnati; U.S. Department of Energy, Office of Science; U.S. Department of Energy, Office of Workforce Development for Teachers and Scientists; U.S. Department of Energy, Office of Science Graduate Student Research (SCGSR) program; DOE [DE-SC0014664, DE-SC0011784]; University Research Council at the University of Cincinnati; Mary J. Hanna Fellowship through the Physics Department at the University of Cincinnati; NSF [PHY-1151392] FX We thank Bill Murray for useful discussions. W. A. and S. G. acknowledge financial support by the University of Cincinnati. W. A. and S. G. thank the Aspen Center for Physics for hospitality during the completion of this work. The Aspen Center for Physics is supported by National Science Foundation Grant No. PHY-1066293. W. A. is grateful to the Mainz Institute for Theoretical Physics (MITP) for its hospitality and its partial support during final stages of this work. S. G. is grateful for the hospitality of the Kavli Institute for Theoretical Physics in Santa Barbara, CA, supported in part by the National Science Foundation under Grant No. NSF PHY11-25915. The work of J. E. was partially supported by a Mary J. Hanna Fellowship through the Department of Physics at University of Cincinnati; and also by the U.S. Department of Energy, Office of Science; Office of Workforce Development for Teachers and Scientists; Office of Science Graduate Student Research (SCGSR) program. The SCGSR program is administered by the Oak Ridge Institute for Science and Education for the DOE under Contract No. DE-SC0014664. The work of M. L. was partially supported by a Graduate Student Research Fellowship of the University Research Council at the University of Cincinnati and by the Mary J. Hanna Fellowship through the Physics Department at the University of Cincinnati. The work of M. M. was supported in part by DOE Grant No. DE-SC0011784 and in part by NSF Grant No. PHY-1151392. NR 112 TC 1 Z9 1 U1 3 U2 3 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD DEC 30 PY 2016 VL 94 IS 11 AR 115032 DI 10.1103/PhysRevD.94.115032 PG 18 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EG4LW UT WOS:000391016800009 ER PT J AU Dai, LY Pennington, MR AF Dai, Ling-Yun Pennington, M. R. TI Pion polarizabilities from a gamma gamma -> pi pi analysis SO PHYSICAL REVIEW D LA English DT Article ID COLLISIONS; EQUATIONS AB We present results for pion polarizabilities predicted using dispersion relations from our earlier amplitude analysis of world data on two photon production of meson pairs. The helicity zero polarizabi.lities are rather stable and insensitive to uncertainties in cross -channel exchanges. The need is first to confirm the recent result on (alpha(1)-beta(1)) for the charged pion by COMPASS at CERN to an accuracy of 10% by measuring the gamma gamma -> pi(+)pi(-) cross section to an uncertainty of 1%. Then the same polarizability, but for pi(0), is fixed to be (alpha(1)-beta(1))(pi 0) = (0.9 +/- 0.2) x 10(-4)fm(3). By analyzing the correlation between uncertainties in the meson polarizability and those in gamma gamma cross sections, we suggest experiments need to measure these cross sections between root S similar or equal to 350 and 600 MeV, The pi(0) pi(0) cross section then makes the (alpha(2) -beta(2))(pi 0) the easiest helicity-two polarizability to determine. C1 [Dai, Ling-Yun] Forschungszentrum Julich, Inst Kernphys, Inst Adv Simulat, D-52425 Julich, Germany. [Dai, Ling-Yun] Forschungszentrum Julich, Julich Ctr Hadron Phys, D-52425 Julich, Germany. [Dai, Ling-Yun] Indiana Univ, Ctr Explorat Energy & Matter, Bloomington, IN 47403 USA. [Dai, Ling-Yun] Indiana Univ, Dept Phys, Bloomington, IN 47405 USA. [Pennington, M. R.] Thomas Jefferson Natl Accelerator Facil, Theory Ctr, Newport News, VA 23606 USA. [Pennington, M. R.] Coll William & Maly, Dept Phys, Williamsburg, VA 23187 USA. RP Dai, LY (reprint author), Forschungszentrum Julich, Inst Kernphys, Inst Adv Simulat, D-52425 Julich, Germany.; Dai, LY (reprint author), Forschungszentrum Julich, Julich Ctr Hadron Phys, D-52425 Julich, Germany.; Dai, LY (reprint author), Indiana Univ, Ctr Explorat Energy & Matter, Bloomington, IN 47403 USA.; Dai, LY (reprint author), Indiana Univ, Dept Phys, Bloomington, IN 47405 USA. EM l.dai@fz-juelich.de; michaelp@jlab.org FU Deutsche Forschungsgemeinschaft [SFB/TR 110]; Indiana University College of Arts and Sciences; U.S. Department of Energy, Office of Science, Office of Nuclear Physics [DE-AC05-06OR23177] FX We thank U.-G. Meissner for reading the paper and for his suggestions. This work is supported in part by the Deutsche Forschungsgemeinschaft (Grant No. SFB/TR 110, "Symmetries and the Emergence of Structure in QCD"). We acknowledge support from Indiana University College of Arts and Sciences, and from the U.S. Department of Energy, Office of Science, Office of Nuclear Physics under Contract No. DE-AC05-06OR23177, which funds Jefferson Lab research. NR 30 TC 0 Z9 0 U1 1 U2 1 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD DEC 30 PY 2016 VL 94 IS 11 AR 116021 DI 10.1103/PhysRevD.94.116021 PG 11 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EG4LW UT WOS:000391016800012 ER PT J AU Marciano, WJ Masiero, A Paradisi, P Passera, M AF Marciano, W. J. Masiero, A. Paradisi, P. Passera, M. TI Contributions of axionlike particles to lepton dipole moments SO PHYSICAL REVIEW D LA English DT Article ID ANOMALOUS MAGNETIC-MOMENT; MUON G-2; J-PARC; ELECTRON; ORDER; MECHANISM; COLLIDER; DETECTOR; EDM AB Contributions of a spin-0 axionlike particle (ALP) to lepton dipole moments, g - 2 and EDMs are examined. Barr-Zee and light-by-light loop effects from a light pseudoscalar ALPlease note thathP are found to be capable of resolving the longstanding muon g - 2 discrepancy at the expense of relatively large ALP-gamma gamma couplings. The compatibility of such large couplings with direct experimental constraints and perturbative unitarity bounds is discussed. Future tests of such a scenario are described. For CP-violating ALP couplings, the electron EDM is found to probe much smaller, theoretically more easily accommodated ALP interactions. Future planned improvement in electron EDM searches is advocated as a way to not only significantly constrain ALP parameters, but also potentially unveil a new source of CP violation which could have far-reaching ramifications. C1 [Marciano, W. J.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. [Masiero, A.; Paradisi, P.] Univ Padua, Dipartimento Fis & Astron G Galilei, I-35131 Padua, Italy. [Masiero, A.; Paradisi, P.; Passera, M.] Ist Nazl Fis Nucl, Sez Padova, I-35131 Padua, Italy. RP Marciano, WJ (reprint author), Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. FU ERC Advanced Grant [267985]; INFN; research grant Theoretical Astroparticle Physics under the program Research Projects of National Interest of the Italian government - MIUR [2012CPPPYP7]; FP10 Innovative Training Network of the European Commission Elusives [H2020-MSCA-ITN-2015-674896]; Invisibles-Plus [H2020-MSCA-RISE-2015-690575]; U.S. Department of Energy [de-sc0012704] FX We would like to thank G. Abbiendi, S. Eidelman, F. Piccinini, M. Raggi, and A. Wulzer for very useful discussions. The research of A. M. and P. P. is supported by the ERC Advanced Grant No. 267985 (DaMeSyFla) and by the INFN. A. M. gratefully acknowledges support by the research grant Theoretical Astroparticle Physics No. 2012CPPPYP7 under the program Research Projects of National Interest of the Italian government 2012 funded by the MIUR. M. P. and P. P. acknowledge partial support by FP10 Innovative Training Network of the European Commission Elusives (No. H2020-MSCA-ITN-2015-674896) and Invisibles-Plus (No. H2020-MSCA-RISE-2015-690575). This work is supported in part by the U.S. Department of Energy under Grant No. de-sc0012704. M. P. is grateful to Columbia University for their hospitality during a visit when this manuscript was finalized. NR 56 TC 2 Z9 2 U1 2 U2 2 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD DEC 30 PY 2016 VL 94 IS 11 AR 115033 DI 10.1103/PhysRevD.94.115033 PG 7 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EG4LW UT WOS:000391016800010 ER PT J AU Bisig, A Akosa, CA Moon, JH Rhensius, J Moutafis, C von Bieren, A Heidler, J Kiliani, G Kammerer, M Curcic, M Weigand, M Tyliszczak, T Van Waeyenberge, B Stoll, H Schutz, G Lee, KJ Manchon, A Klaui, M AF Bisig, Andre Akosa, Collins Ashu Moon, Jung-Hwan Rhensius, Jan Moutafis, Christoforos von Bieren, Arndt Heidler, Jakoba Kiliani, Gillian Kammerer, Matthias Curcic, Michael Weigand, Markus Tyliszczak, Tolek Van Waeyenberge, Bartel Stoll, Hermann Schuetz, Gisela Lee, Kyung-Jin Manchon, Aurelien Klaeui, Mathias TI Enhanced Nonadiabaticity in Vortex Cores due to the Emergent Hall Effect SO PHYSICAL REVIEW LETTERS LA English DT Article ID DOMAIN-WALL MOTION; SPIN; DYNAMICS; EXCITATION; SKYRMIONS AB We present a combined theoretical and experimental study, investigating the origin of the enhanced nonadiabaticity of magnetic vortex cores. Scanning transmission x-ray microscopy is used to image the vortex core gyration dynamically to measure the nonadiabaticity with high precision, including a high confidence upper bound. We show theoretically, that the large nonadiabaticity parameter observed experimentally can be explained by the presence of local spin currents arising from a texture induced emergent Hall effect. This study demonstrates that the magnetic damping alpha and nonadiabaticity parameter beta are very sensitive to the topology of the magnetic textures, resulting in an enhanced ratio (beta/alpha>1) in magnetic vortex cores or Skyrmions. C1 [Bisig, Andre; Rhensius, Jan; Moutafis, Christoforos; von Bieren, Arndt; Heidler, Jakoba; Kiliani, Gillian; Klaeui, Mathias] Univ Konstanz, Dept Phys, D-78457 Constance, Germany. [Bisig, Andre; Kammerer, Matthias; Curcic, Michael; Weigand, Markus; Stoll, Hermann; Schuetz, Gisela] Max Planck Inst Intelligent Syst, D-70569 Stuttgart, Germany. [Bisig, Andre; Moutafis, Christoforos; von Bieren, Arndt; Heidler, Jakoba; Klaeui, Mathias] Ecole Polytech Fed Lausanne, Inst Condensed Matter Phys, CH-1015 Lausanne, Switzerland. [Bisig, Andre; Rhensius, Jan; Moutafis, Christoforos; von Bieren, Arndt; Heidler, Jakoba; Klaeui, Mathias] Paul Scherrer Inst, CH-5232 Villigen, Switzerland. [Bisig, Andre; Klaeui, Mathias] Johannes Gutenberg Univ Mainz, Inst Phys, D-55099 Mainz, Germany. [Akosa, Collins Ashu; Manchon, Aurelien] KAUST, Phys Sci & Engn Div, Thuwal 239556900, Saudi Arabia. [Moon, Jung-Hwan; Lee, Kyung-Jin] Korea Univ, Dept Mat Sci & Engn, Seoul 136713, South Korea. [Tyliszczak, Tolek] Univ Calif Berkeley, LBL, Adv Light Source, Berkeley, CA 94720 USA. [Van Waeyenberge, Bartel] Univ Ghent, Dept Solid State Sci, B-9000 Ghent, Belgium. [Lee, Kyung-Jin] Korea Univ, KU KIST Grad Sch Converging Sci & Technol, Seoul 136713, South Korea. RP Bisig, A (reprint author), Univ Konstanz, Dept Phys, D-78457 Constance, Germany.; Bisig, A (reprint author), Max Planck Inst Intelligent Syst, D-70569 Stuttgart, Germany.; Bisig, A (reprint author), Ecole Polytech Fed Lausanne, Inst Condensed Matter Phys, CH-1015 Lausanne, Switzerland.; Bisig, A (reprint author), Paul Scherrer Inst, CH-5232 Villigen, Switzerland.; Bisig, A (reprint author), Johannes Gutenberg Univ Mainz, Inst Phys, D-55099 Mainz, Germany. EM andre.bisig@gmail.com; aurelien.manchon@kaust.edu.sa; klaeui@uni-mainz.de RI Manchon, Aurelien/A-9355-2010; Lee, Kyung-Jin/B-4431-2010; Klaui, Mathias/B-6972-2009; OI Manchon, Aurelien/0000-0002-4768-293X; Lee, Kyung-Jin/0000-0001-6269-2266; Klaui, Mathias/0000-0002-4848-2569; Moutafis, Christoforos/0000-0002-2006-9203 FU German Science Foundation [DFG SFB 767, SFB TRR 173 Spin +X, KL1811, MAINZ GSC 266]; ERC [MASPIC 2007-Stg 208162]; EU RTN Spinswitch [MRTN CT-2006-035327, MAGWIRE FP7-ICT-2009-5 257707]; COMATT; Swiss National Science Foundation; Office of Science, Office of Basic Energy Sciences; U.S. Department of Energy [DE-AC02-05CH11231]; King Abdullah University of Science and Technology (KAUST) from the Office of Sponsored Research (OSR) [CRG2_R2_13_MANC_KAUST_1] FX The authors acknowledge support by the German Science Foundation Grants No. DFG SFB 767, SFB TRR 173 Spin +X, KL1811, MAINZ GSC 266, the ERC No. MASPIC 2007-Stg 208162, the EU RTNSpinswitch, No. MRTN CT-2006-035327, No. MAGWIRE FP7-ICT-2009-5 257707, COMATT and the Swiss National Science Foundation. We also thank Michael Bechtel and the BESSY II staff for supporting the time-resolved studies at the HZB Berlin. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, and of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. A. M. and C. A. are supported by the King Abdullah University of Science and Technology (KAUST) through Grant No. CRG2_R2_13_MANC_KAUST_1 from the Office of Sponsored Research (OSR). NR 45 TC 2 Z9 2 U1 14 U2 14 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD DEC 30 PY 2016 VL 117 IS 27 AR 277203 DI 10.1103/PhysRevLett.117.277203 PG 6 WC Physics, Multidisciplinary SC Physics GA EG4SU UT WOS:000391034800007 PM 28084754 ER PT J AU Pollet-Villard, M Daval, D Fritz, B Knauss, KG Schafer, G Ackerer, P AF Pollet-Villard, Marion Daval, Damien Fritz, Bertrand Knauss, Kevin G. Schafer, Gerhard Ackerer, Philippe TI Influence of etch pit development on the surface area and dissolution kinetics of the orthoclase (001) surface SO CHEMICAL GEOLOGY LA English DT Article DE Reactive surface area; Dissolution kinetics; Etch pits; Orthoclase (001) face; Hydrothermal alteration ID DEFORMED PLAGIOCLASE FELDSPARS; X-RAY REFLECTIVITY; QUARTZ DISSOLUTION; RATES; MODEL; REACTIVITY; CALCITE; ALBITE; DISLOCATIONS; ORIENTATION AB The (001) orthoclase surface was dissolved at 180 degrees C and at far from equilibrium conditions with an alkaline solution (pH(180 degrees C) = 9) in a titanium open flow reactor. Vertical scanning interferometer (VSI) and atomic force microscope (AFM) surface monitoring were periodically used during the reaction process in order to quantify the surface topography evolution. The dissolution of the (001) orthoclase face occurs with the formation of diamond shape etch pits. Diamond pit diagonals are parallel to the 1100] and [0101 axes, and the pit walls are parallel to (6 5 6), (6 (5) over bar 6), ((6) over bar 5 11) and ((6) over bar (5) over bar 11) planes. The etch pit size and global surface retreat of the (001) surface were found to increase linearly with time. Based on statistical treatments of etch pit development monitoring by AFM, we designed a numerical model aimed at reproducing and quantifying the total surface evolution. Numerical results show that the stabilization of etch pits doubles the calculated dissolution rate, partly due to the intrinsically higher reactivity of pit walls, consistent with a dissolution process in line with the periodic bond chain (PBC) theory. In addition, normalizing the dissolution rate by the initial surface area of the (001) orthoclase surface induces a 20% overestimation of the calculated dissolution rate, while the total surface area of the dissolving face reaches a steady state after a few days of reaction. Additional simulations conducted to assess the impact of defect parameters revealed a weak dependence of the dissolution rate on dislocation density, consistent with previous experimental observations. Overall, the combined effect of the various defect parameters does not affect the dissolution rate by more than an order of magnitude, and probably contributes to a moderate extent to the dispersion of mineral dissolution rate data reported in the literature. (C) 2016 Elsevier B.V. All rights reserved. C1 [Pollet-Villard, Marion; Daval, Damien; Fritz, Bertrand; Schafer, Gerhard; Ackerer, Philippe] Univ Strasbourg EOST, CNRS, Lab Hydrol & Geochim Strasbourg, F-67084 Strasbourg, France. [Daval, Damien; Knauss, Kevin G.] Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Pollet-Villard, M (reprint author), Univ Strasbourg EOST, CNRS, Lab Hydrol & Geochim Strasbourg, F-67084 Strasbourg, France. EM polletvillard@unistra.fr FU LABEX [ANR-11-LABX-0050_G-EAU-THERMIE-PROFONDE]; Region Alsace; LABEX "G-EAU-THERMIE PROFONDE"; Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work has been funded through a grant attributed to D.D. for the project "Feldspar reactivity in the context of Soultz-sous-Forets: From microstructural characterizations to numerical modeling" under the framework of the LABEX ANR-11-LABX-0050_G-EAU-THERMIE-PROFONDE which benefits from a funding from the state managed by the French National Research Agency as part of the French "Investissements d'avenir". M.P.-V. thanks the Region Alsace and LABEX "G-EAU-THERMIE PROFONDE" for funding her PhD contract. K.G.K. effort at LBL was supported by the Director, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 54 TC 0 Z9 0 U1 12 U2 12 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0009-2541 EI 1878-5999 J9 CHEM GEOL JI Chem. Geol. PD DEC 30 PY 2016 VL 447 BP 79 EP 92 DI 10.1016/j.chemgeo.2016.09.038 PG 14 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EF9ED UT WOS:000390632600008 ER PT J AU Zheng, LG Spycher, N Bianchi, M Pugh, JD Varadharajan, C Tinnacher, RM Birkholzer, JT Nico, P Trautz, RC AF Zheng, Liange Spycher, Nicolas Bianchi, Marco Pugh, John D. Varadharajan, Charuleka Tinnacher, Ruth M. Birkholzer, Jens T. Nico, Peter Trautz, Robert C. TI Impacts of elevated dissolved CO2 on a shallow groundwater system: Reactive transport modeling of a controlled-release field test SO CHEMICAL GEOLOGY LA English DT Article ID FRESH-WATER RESOURCES; BATCH-REACTION EXPERIMENT; CARBON-DIOXIDE; METAL RELEASE; EVALUATING IMPACTS; POTENTIAL IMPACTS; LEAKAGE; AQUIFERS; STORAGE; SEQUESTRATION AB One of the risks that CO2 geological sequestration imposes on the environment is the impact of potential CO2/brine leakage on shallow groundwater. The reliability of reactive transport models predicting the response of groundwater to CO2 leakage depends on a thorough understanding of the relevant chemical processes and key parameters affecting dissolved CO2 transport and reaction. Such understanding can be provided by targeted field tests integrated with reactive transport modeling. A controlled-release field experiment was conducted in Mississippi to study the CO2-induced geochemical changes in a shallow sandy aquifer at about 50 m depth. The field test involved a dipole system in which the groundwater was pumped from one well, saturated with CO2 at the pressure corresponding to the hydraulic pressure of the aquifer, and then re-injected into the same aquifer using a second well. Groundwater samples were collected for chemical analyses from four monitoring wells before, during and after the dissolved CO2 wasinjected. In this paper, we present reactive transport models used to interpret the observed changes in metal concentrations in these groundwater samples. A reasonable agreement between simulated and measured concentrations indicates that the chemical response in the aquifer can be interpreted using a conceptual model that encompasses two main features: (a) a fast-reacting but limited pool of reactive minerals that responds.quickly to changes in pH and causes a pulse-like concentration change, and (b) a slow-reacting but essentially unlimited mineral pool that yields rising metal concentrations upon decreased groundwater velocities after pumping and injection stopped. During the injection, calcite dissolution and Ca-driven cation exchange reactions contribute to a sharp pulse in concentrations of Ca, Ba, Mg, Mn, K, Li, Na and Sr, whereas desorption reactions control a similar increase in Fe concentrations. After the injection and pumping stops and the groundwater flow rate decreases, the dissolution of relatively slow reacting minerals such as plagioclase drives the rising concentrations of alkali and alkaline earth metals observed at later stages of the test, whereas the dissolution of amorphous iron sulfide causes slowly increasing Fe concentrations. (C) 2016 Elsevier B.V. All rights reserved. C1 [Zheng, Liange; Spycher, Nicolas; Varadharajan, Charuleka; Tinnacher, Ruth M.; Birkholzer, Jens T.; Nico, Peter] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Bianchi, Marco] British Geol Survey, Kingsley Dunham Ctr, Nottingham NG12 5GG, England. [Pugh, John D.] Southern Co Serv, 600 N 18th St, Birmingham, AL 35291 USA. [Trautz, Robert C.] Elect Power Res Inst, 3420 Hillview Ave, Palo Alto, CA 94304 USA. RP Zheng, LG (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM lzheng@lbl.gov RI Birkholzer, Jens/C-6783-2011; zheng, liange/B-9748-2011; Spycher, Nicolas/E-6899-2010 OI Birkholzer, Jens/0000-0002-7989-1912; zheng, liange/0000-0002-9376-2535; FU Electric Power Research Institute [WF006458AMD1]; LBNL the EPA, Office of Water; U.S. Department of Energy (DOE) at LBNL [DE-AC02-05CH11231]; Assistant Secretary for Fossil Energy, National Energy Technology Laboratory (NETL), National Risk Assessment Program (NRAP), of the US Department of Energy [DEAC02-05CH11231] FX This work was supported by the Electric Power Research Institute via contract WF006458AMD1 with LBNL the EPA, Office of Water, under an Interagency Agreement with the U.S. Department of Energy (DOE) at LBNL, under contract number DE-AC02-05CH11231; and the Assistant Secretary for Fossil Energy, National Energy Technology Laboratory (NETL), National Risk Assessment Program (NRAP), of the US Department of Energy under Contract No. DEAC02-05CH11231. NR 53 TC 0 Z9 0 U1 7 U2 7 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0009-2541 EI 1878-5999 J9 CHEM GEOL JI Chem. Geol. PD DEC 30 PY 2016 VL 447 BP 117 EP 132 DI 10.1016/j.chemgeo.2016.10.027 PG 16 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EF9ED UT WOS:000390632600010 ER PT J AU Patel, S Min, MS Lee, T AF Patel, Saumil Min, Misun Lee, Taehun TI A spectral-element discontinuous Galerkin thermal lattice Boltzmann method for conjugate heat transfer applications SO INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS LA English DT Article DE conjugate heat transfer; spectral-element method; discontinuous Galerkin method; Lattice Boltzmann method ID LAMINAR CROSS-FLOW; NATURAL-CONVECTION; NUMERICAL-SIMULATION; CIRCULAR-CYLINDER; FORCED-CONVECTION; MODEL; EQUATION AB We present a spectral-element discontinuous Galerkin thermal lattice Boltzmann method for fluid-solid conjugate heat transfer applications. Using the discrete Boltzmann equation, we propose a numerical scheme for conjugate heat transfer applications on unstructured, non-uniform grids. We employ a double-distribution thermal lattice Boltzmann model to resolve flows with variable Prandtl (Pr) number. Based upon its finite element heritage, the spectral-element discontinuous Galerkin discretization provides an effective means to model and investigate thermal transport in applications with complex geometries. Our solutions are represented by the tensor product basis of the one-dimensional Legendre-Lagrange interpolation polynomials. A high-order discretization is employed on body-conforming hexahedral elements with Gauss-Lobatto-Legendre quadrature nodes. Thermal and hydrodynamic bounce-back boundary conditions are imposed via the numerical flux formulation that arises because of the discontinuous Galerkin approach. As a result, our scheme does not require tedious extrapolation at the boundaries, which may cause loss of mass conservation. We compare solutions of the proposed scheme with an analytical solution for a solid-solid conjugate heat transfer problem in a 2D annulus and illustrate the capture of temperature continuities across interfaces for conductivity ratio gamma > 1. We also investigate the effect of Reynolds (Re) and Grashof (Gr) number on the conjugate heat transfer between a heat-generating solid and a surrounding fluid. Steady-state results are presented for Re = 5 - 40 and Gr = 10(5) - 10(6). In each case, we discuss the effect of Re and Gr on the heat flux (i.e. Nusselt number Nu) at the fluid-solid interface. Our results are validated against previous studies that employ finite-difference and continuous spectral-element methods to solve the Navier-Stokes equations. Copyright (C) 2016 John Wiley & Sons, Ltd. C1 [Patel, Saumil; Lee, Taehun] CUNY City Coll, Dept Mech Engn, New York, NY 10031 USA. [Min, Misun] Argonne Natl Lab, Div Math & Comp Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Lee, T (reprint author), CUNY City Coll, Dept Mech Engn, New York, NY 10031 USA. EM thlee@ccny.cuny.edu RI Lee, Taehun/G-2695-2010 OI Lee, Taehun/0000-0001-9965-5637 FU US Department of Energy, Office of Nuclear Energy's Nuclear Energy University Programs; US Department of Energy [DE-ACO2-O6CH11357] FX This work is supported in part by the US Department of Energy, Office of Nuclear Energy's Nuclear Energy University Programs, and in part by the US Department of Energy, under Contract DE-ACO2-O6CH11357. We also thank Kalu Chibueze Uga for his help in formulating the thermal boundary condition. NR 30 TC 0 Z9 0 U1 5 U2 5 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0271-2091 EI 1097-0363 J9 INT J NUMER METH FL JI Int. J. Numer. Methods Fluids PD DEC 30 PY 2016 VL 82 IS 12 BP 932 EP 952 DI 10.1002/fld.4250 PG 21 WC Computer Science, Interdisciplinary Applications; Mathematics, Interdisciplinary Applications; Mechanics; Physics, Fluids & Plasmas SC Computer Science; Mathematics; Mechanics; Physics GA ED4CW UT WOS:000388796000008 ER PT J AU Li, ZJ Cheng, XP Gustafson, WI Vogelmann, AM AF Li, Zhijin Cheng, Xiaoping Gustafson, William I., Jr. Vogelmann, Andrew M. TI Spectral characteristics of background error covariance and multiscale data assimilation SO INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN FLUIDS LA English DT Article DE Variational data assimilation; Kalman Filter; atmospheric and oceanic models; multiscale algorithm; background error covariance; spectral power density ID VARIATIONAL DATA ASSIMILATION; ENSEMBLE KALMAN FILTER; ATMOSPHERIC DATA ASSIMILATION; PART I; ANALYSIS SYSTEM; SCHEME; FORMULATION; CLOUD; IMPLEMENTATION; PREDICTION AB The spatial resolutions of numerical atmospheric and oceanic circulation models have steadily increased over the past decades. Horizontal grid spacing down to the order of 1 km is now often used to resolve cloud systems in the atmosphere and sub-mesoscale circulation systems in the ocean. These fine resolution models encompass a wide range of temporal and spatial scales, across which dynamical and statistical properties vary. In particular, dynamic flow systems at small scales can be spatially localized and temporarily intermittent. Difficulties of current data assimilation algorithms for such fine resolution models are numerically and theoretically examined. An analysis shows that the background error correlation length scale is larger than 75 km for streamfunctions and is larger than 25 km for water vapor mixing ratios, even for a 2-km resolution model. A theoretical analysis suggests that such correlation length scales prevent the currently used data assimilation schemes from constraining spatial scales smaller than 150 km for streamfunctions and 50 km for water vapor mixing ratios. These results highlight the need to fundamentally modify currently used data assimilation algorithms for assimilating high-resolution observations into the aforementioned fine resolution models. Within the framework of four-dimensional variational data assimilation, a multiscale methodology based on scale decomposition is suggested and challenges are discussed. Copyright (C) 2016 John Wiley & Sons, Ltd. C1 [Li, Zhijin] CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91125 USA. [Cheng, Xiaoping] Univ Calif Los Angeles, Joint Inst Reg Earth Syst Sci & Engn, Los Angeles, CA USA. [Gustafson, William I., Jr.] Pacific Northwest Natl Lab, Richland, WA USA. [Vogelmann, Andrew M.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Li, ZJ (reprint author), CALTECH, Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91125 USA. EM Zhijin.Li@jpl.nasa.gov RI Gustafson, William/A-7732-2008; Vogelmann, Andrew/M-8779-2014 OI Gustafson, William/0000-0001-9927-1393; Vogelmann, Andrew/0000-0003-1918-5423 FU National Aeronautics and Space Administration (NASA); U.S. Department of Energy Atmospheric Radiation Measurement Climate Research Facility via Pacific Northwest National Laboratory (PNNL); DOE [DE-AC05-76RL01830]; Atmospheric System Research Program [DE-SC00112704] FX The research described in this publication was carried out, in part, at the Jet Propulsion Laboratory (JPL), California Institute of Technology, under a contract with the National Aeronautics and Space Administration (NASA). This research was supported in part by the U.S. Department of Energy Atmospheric Radiation Measurement Climate Research Facility via a subcontract from the Pacific Northwest National Laboratory (PNNL). PNNL is operated for DOE by Battelle Memorial Institute under contract DE-AC05-76RL01830 and the BNL contribution is through the Atmospheric System Research Program via DE-SC00112704. ZL is deeply grateful to Prof. I. Michael Navon for his continued encouragement, invaluable advice, and gracious support since the days when ZL was a postdoc working with him 20 years ago. The authors thank the anonymous reviewers for comments that were very helpful for improving the manuscript. NR 51 TC 0 Z9 0 U1 6 U2 6 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0271-2091 EI 1097-0363 J9 INT J NUMER METH FL JI Int. J. Numer. Methods Fluids PD DEC 30 PY 2016 VL 82 IS 12 BP 1035 EP 1048 DI 10.1002/fld.4253 PG 14 WC Computer Science, Interdisciplinary Applications; Mathematics, Interdisciplinary Applications; Mechanics; Physics, Fluids & Plasmas SC Computer Science; Mathematics; Mechanics; Physics GA ED4CW UT WOS:000388796000013 ER PT J AU Wu, LM Xiao, XH Wen, YH Zhang, J AF Wu, Linmin Xiao, Xianghui Wen, Youhai Zhang, Jing TI Three-dimensional finite element study on stress generation in synchrotron X-ray tomography reconstructed nickel-manganese cobalt based half cell SO JOURNAL OF POWER SOURCES LA English DT Article DE Synchrotron X-ray tomography; NMC; Phase transitions; Finite element; Stress; Diffusion ID LITHIUM-ION BATTERIES; INTERCALATION-INDUCED STRESS; NUMERICAL-SIMULATION; HEAT-GENERATION; INSERTION CELL; PARTICLES; MODEL; EVOLUTION; PHASE AB In this study, the stress generation caused by phase transitions and lithium intercalation of nickel-manganese-cobalt (NMC) based half cell with realistic 3D microstructures has been studied using finite element method. The electrochemical properties and discharged curves under various C rates are studied. The potential drops significantly with the increase of C rates. During the discharge process, for particles isolated from the conductive channels, several particles with no lithium ion intercalation are observed. For particles in the electrochemical network, the lithium ion concentration increases during the discharge process. The stress generation inside NMC particles is calculated coupled with lithium diffusion and phase transitions. The results show the stresses near the concave and convex regions are the highest. The neck regions of the connected particles can break and form several isolated particles. If the isolated particles are not connected with the electrically conductive materials such as carbon and binder, the capacity loses in battery. For isolated particles in the conductive channel, cracks are more likely to form on the surface. Moreover, stresses inside the particles increase dramatically when considering phase transitions. The phase transitions introduce an abrupt volume change and generate the strain mismatch, causing the stresses increase. (C) 2016 Elsevier B.V. All rights reserved. C1 [Wu, Linmin; Zhang, Jing] Indiana Univ Purdue Univ, Dept Mech Engn, Indianapolis, IN 46202 USA. [Xiao, Xianghui] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Wen, Youhai] Natl Energy Technol Lab, Albany, OR 97321 USA. RP Zhang, J (reprint author), Indiana Univ Purdue Univ, Dept Mech Engn, Indianapolis, IN 46202 USA. EM jz29@iupui.edu OI Zhang, Jing/0000-0002-8200-5117 FU DOE Office of Science [DE-AC02-06CH11357] FX This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. The micro tomography data was collected at the X-ray Operations and Research beamline 2-BM at the Advanced Photon Source, Argonne National Laboratory. NR 32 TC 1 Z9 1 U1 20 U2 20 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD DEC 30 PY 2016 VL 336 BP 8 EP 18 DI 10.1016/j.jpowsour.2016.10.052 PG 11 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA ED7XV UT WOS:000389086900002 ER PT J AU Egan, GC Sullivan, KT Olson, TY Han, TYJ Worsley, MA Zachariah, MR AF Egan, Garth C. Sullivan, Kyle T. Olson, Tammy Y. Han, T. Yong-Jin Worsley, Marcus A. Zachariah, Michael R. TI Ignition and Combustion Characteristics of Nanoaluminum with Copper Oxide Nanoparticles of Differing Oxidation State SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID RESOLVED MASS-SPECTROMETRY; OXYGEN RELEASE; METAL-OXIDES; PROPAGATION; THERMITES; AL/CUO; COMPOSITES; MECHANISMS; PRESSURE; BEHAVIOR AB The importance of the oxidation state of an oxidizer and its impact on gaseous oxygen and total gas production in nanocomposite thermite combustion was investigated by probing the reaction and ignition properties of aluminum nanoparticles (Al-NPs) with both cupric oxide (CuO) and cuprous oxide (Cu2O) nanoparticles. The gas release and ignition behavior of these materials were tested with >10(5) K/s temperature jump (T-jump) heating pulses in a high temporal resolution time-of-flight mass spectrometer (ToF-MS) as well as in an argon environment. Reactivity was tested using a constant volume combustion cell with simultaneous pressure and optical measurements. A variety of Cu2O particle sizes ranging from 200 to 1500 nm were synthesized and found to release oxygen at similar to 1200 K, which is higher than the values found for a variety of CuO particle sizes (similar to 1000 K). Both oxides were found to ignite around 1000 K, which implies a consistent ignition mechanism for both through a condensed phase pathway. The higher oxidation state (CuO) thermites were found to react faster and produce higher pressures by several orders of magnitude, which implies that gaseous species play a critical role in the combustion process. Differences in reactivity between argon and vacuum environments and the use of Cu diluent to simulate Cu2O suggest that it is the intermediate product gas, O-2 that plays the most significant role in combustion as an enabler of heat transfer and a secondary oxidizer. The lack of any oxidizer size dependence on ignition is suggestive of rapid sintering that wipes out the effect of enhanced interfacial contact area for smaller oxidizers. C1 [Egan, Garth C.; Zachariah, Michael R.] Univ Maryland, Dept Chem & Biomol Engn, College Pk, MD 20742 USA. [Egan, Garth C.; Zachariah, Michael R.] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA. [Sullivan, Kyle T.; Olson, Tammy Y.; Han, T. Yong-Jin; Worsley, Marcus A.] Lawrence Livermore Natl Lab, Div Mat Sci, Livermore, CA 94550 USA. RP Zachariah, MR (reprint author), Univ Maryland, Dept Chem & Biomol Engn, College Pk, MD 20742 USA.; Zachariah, MR (reprint author), Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA. EM mrz@umd.edu FU Army Research Office (Ralph Anthenien); Defense Threat Reduction Agency; Laboratory Directed Research and Development Program at LLNL [13-ER-022, 14-SI-004]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX We acknowledge the help of Pui Ching (Steve) Lan in synthesizing the Cu2O nanoparticles. Work conducted by M.RZ. and G.C.E. has been supported by the Army Research Office (Ralph Anthenien) and the Defense Threat Reduction Agency. Work conducted by K.T.S., T.Y.O., M.A.W., and T.Y.-J.H. was supported by the Laboratory Directed Research and Development Program at LLNL (13-ER-022, 14-SI-004). This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344. This paper was reviewed for release as LLNL-JRNL-681429. NR 27 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD DEC 29 PY 2016 VL 120 IS 51 BP 29023 EP 29029 DI 10.1021/acs.jpcc.6b11081 PG 7 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EG6MK UT WOS:000391160400014 ER PT J AU Adare, A Aidala, C Ajitanand, NN Akiba, Y Akimoto, R Alfred, M Apadula, N Aramaki, Y Asano, H Atomssa, ET Awes, TC Azmoun, B Babintsev, V Bai, M Bandara, NS Bannier, B Barish, KN Bathe, S Bazilevsky, A Beaumier, M Beckman, S Belmont, R Berdnikov, A Berdnikov, Y Black, D Blau, DS Bok, JS Boyle, K Brooks, ML Bryslawskyj, J Buesching, H Bumazhnov, V Campbell, S Chen, CH Chi, CY Chiu, M Choi, IJ Choi, JB Chujo, T Citron, Z Csanad, M Csorgo, T Danley, TW Datta, A Daugherity, MS David, G DeBlasio, K Dehmelt, K Denisov, A Deshpande, A Desmond, EJ Ding, L Dion, A Diss, PB Do, JH Drees, A Drees, KA Durham, JM Durum, A Enokizono, A En'yo, H Esumi, S Fadem, B Feege, N Fields, DE Finger, M Finger, M Fokin, SL Frantz, JE Franz, A Frawley, AD Gal, C Gallus, P Garg, P Ge, H Giordano, F Glenn, A Goto, Y Grau, N Greene, SV Perdekamp, MG Gu, Y Gunji, T Guragain, H Hachiya, T Haggerty, JS Hahn, KI Hamagaki, H Hamilton, HF Han, SY Hanks, J Hasegawa, S Haseler, TOS Hashimoto, K He, X Hemmick, TK Hill, JC Hollis, RS Homma, K Hong, B Hoshino, T Hotvedt, N Huang, J Huang, S Ikeda, Y Imai, K Imazu, Y Inaba, M Iordanova, A Isenhower, D Ivanishchev, D Jacak, BV Jeon, SJ Jezghani, M Jia, J Jiang, X Johnson, BM Joo, E Joo, KS Jouan, D Jumper, DS Kanda, S Kang, JH Kang, JS Kawall, D Kazantsev, AV Key, JA Khachatryan, V Khanzadeev, A Kihara, K Kim, C Kim, DH Kim, DJ Kim, EJ Kim, GW Kim, HJ Kim, M Kim, YK Kimelman, B Kistenev, E Kitamura, R Klatsky, J Kleinjan, D Kline, P Koblesky, T Kofarago, M Komkov, B Koster, J Kotov, D Kurita, K Kurosawa, M Kwon, Y Lacey, R Lajoie, JG Lebedev, A Lee, KB Lee, S Lee, SH Leitch, MJ Leitgab, M Li, X Lim, SH Liu, MX Lynch, D Makdisi, YI Makek, M Manion, A Manko, VI Mannel, E McCumber, M McGaughey, PL McGlinchey, D McKinney, C Meles, A Mendoza, M Meredith, B Miake, Y Mignerey, AC Miller, AJ Milov, A Mishra, DK Mitchell, JT Miyasaka, S Mizuno, S Mohanty, AK Montuenga, P Moon, T Morrison, DP Moukhanova, TV Murakami, T Murata, J Mwai, A Nagamiya, S Nagashima, K Nagle, JL Nagy, MI Nakagawa, I Nakagomi, H Nakano, K Nattrass, C Netrakanti, PK Nihashi, M Niida, T Nishimura, S Nouicer, R Novak, T Novitzky, N Nyanin, AS O'Brien, E Ogilvie, CA Koop, JDO Osborn, JD Oskarsson, A Ozawa, K Pak, R Pantuev, V Papavassiliou, V Park, JS Park, S Pate, SF Patel, L Patel, M Peng, JC Perepelitsa, DV Perera, GDN Peressounko, DY Perry, J Petti, R Pinkenburg, C Pinson, R Pisani, RP Purschke, ML Rak, J Ramson, BJ Ravinovich, I Read, KF Reynolds, D Riabov, V Riabov, Y Rinn, T Riveli, N Roach, D Rolnick, SD Rosati, M Rowan, Z Rubin, JG Sahlmueller, B Saito, N Sakaguchi, T Sako, H Samsonov, V Sarsour, M Sato, S Sawada, S Schaefer, B Schmoll, BK Sedgwick, K Seele, J Seidl, R Sen, A Seto, R Sett, P Sexton, A Sharma, D Shein, I Shibata, TA Shigaki, K Shimomura, M Shukla, P Sickles, A Silva, CL Silvermyr, D Singh, BK Singh, CP Singh, V Slunecka, M Snowball, M Soltz, RA Sondheim, WE Sorensen, SP Sourikova, IV Stankus, PW Stepanov, M Stoll, SP Sugitate, T Sukhanov, A Sumita, T Sun, J Sziklai, J Takahara, A Taketani, A Tanida, K Tannenbaum, MJ Tarafdar, S Taranenko, A Tieulent, R Timilsina, A Todoroki, T Tomasek, M Torii, H Towell, CL Towell, M Towell, R Towell, RS Tserruya, I van Hecke, HW Vargyas, M Velkovska, J Virius, M Vrba, V Vznuzdaev, E Wang, XR Watanabe, D Watanabe, Y Watanabe, YS Wei, F Whitaker, S White, AS Wolin, S Woody, CL Wysocki, M Xia, B Xue, L Yalcin, S Yamaguchi, YL Yanovich, A Yoo, JH Yoon, I Younus, I Yu, H Yushmanov, IE Zajc, WA Zelenski, A Zhou, S Zou, L AF Adare, A. Aidala, C. Ajitanand, N. N. Akiba, Y. Akimoto, R. Alfred, M. Apadula, N. Aramaki, Y. Asano, H. Atomssa, E. T. Awes, T. C. Azmoun, B. Babintsev, V. Bai, M. Bandara, N. S. Bannier, B. Barish, K. N. Bathe, S. Bazilevsky, A. Beaumier, M. Beckman, S. Belmont, R. Berdnikov, A. Berdnikov, Y. Black, D. Blau, D. S. Bok, J. S. Boyle, K. Brooks, M. L. Bryslawskyj, J. Buesching, H. Bumazhnov, V. Campbell, S. Chen, C. -H. Chi, C. Y. Chiu, M. Choi, I. J. Choi, J. B. Chujo, T. Citron, Z. Csanad, M. Csorgo, T. Danley, T. W. Datta, A. Daugherity, M. S. David, G. DeBlasio, K. Dehmelt, K. Denisov, A. Deshpande, A. Desmond, E. J. Ding, L. Dion, A. Diss, P. B. Do, J. H. Drees, A. Drees, K. A. Durham, J. M. Durum, A. Enokizono, A. En'yo, H. Esumi, S. Fadem, B. Feege, N. Fields, D. E. Finger, M. Finger, M., Jr. Fokin, S. L. Frantz, J. E. Franz, A. Frawley, A. D. Gal, C. Gallus, P. Garg, P. Ge, H. Giordano, F. Glenn, A. Goto, Y. Grau, N. Greene, S. V. Perdekamp, M. Grosse Gu, Y. Gunji, T. Guragain, H. Hachiya, T. Haggerty, J. S. Hahn, K. I. Hamagaki, H. Hamilton, H. F. Han, S. Y. Hanks, J. Hasegawa, S. Haseler, T. O. S. Hashimoto, K. He, X. Hemmick, T. K. Hill, J. C. Hollis, R. S. Homma, K. Hong, B. Hoshino, T. Hotvedt, N. Huang, J. Huang, S. Ikeda, Y. Imai, K. Imazu, Y. Inaba, M. Iordanova, A. Isenhower, D. Ivanishchev, D. Jacak, B. V. Jeon, S. J. Jezghani, M. Jia, J. Jiang, X. Johnson, B. M. Joo, E. Joo, K. S. Jouan, D. Jumper, D. S. Kanda, S. Kang, J. H. Kang, J. S. Kawall, D. Kazantsev, A. V. Key, J. A. Khachatryan, V. Khanzadeev, A. Kihara, K. Kim, C. Kim, D. H. Kim, D. J. Kim, E. -J. Kim, G. W. Kim, H. -J. Kim, M. Kim, Y. K. Kimelman, B. Kistenev, E. Kitamura, R. Klatsky, J. Kleinjan, D. Kline, P. Koblesky, T. Kofarago, M. Komkov, B. Koster, J. Kotov, D. Kurita, K. Kurosawa, M. Kwon, Y. Lacey, R. Lajoie, J. G. Lebedev, A. Lee, K. B. Lee, S. Lee, S. H. Leitch, M. J. Leitgab, M. Li, X. Lim, S. H. Liu, M. X. Lynch, D. Makdisi, Y. I. Makek, M. Manion, A. Manko, V. I. Mannel, E. McCumber, M. McGaughey, P. L. McGlinchey, D. McKinney, C. Meles, A. Mendoza, M. Meredith, B. Miake, Y. Mignerey, A. C. Miller, A. J. Milov, A. Mishra, D. K. Mitchell, J. T. Miyasaka, S. Mizuno, S. Mohanty, A. K. Montuenga, P. Moon, T. Morrison, D. P. Moukhanova, T. V. Murakami, T. Murata, J. Mwai, A. Nagamiya, S. Nagashima, K. Nagle, J. L. Nagy, M. I. Nakagawa, I. Nakagomi, H. Nakano, K. Nattrass, C. Netrakanti, P. K. Nihashi, M. Niida, T. Nishimura, S. Nouicer, R. Novak, T. Novitzky, N. Nyanin, A. S. O'Brien, E. Ogilvie, C. A. Koop, J. D. Orjuela Osborn, J. D. Oskarsson, A. Ozawa, K. Pak, R. Pantuev, V. Papavassiliou, V. Park, J. S. Park, S. Pate, S. F. Patel, L. Patel, M. Peng, J. -C. Perepelitsa, D. V. Perera, G. D. N. Peressounko, D. Yu. Perry, J. Petti, R. Pinkenburg, C. Pinson, R. Pisani, R. P. Purschke, M. L. Rak, J. Ramson, B. J. Ravinovich, I. Read, K. F. Reynolds, D. Riabov, V. Riabov, Y. Rinn, T. Riveli, N. Roach, D. Rolnick, S. D. Rosati, M. Rowan, Z. Rubin, J. G. Sahlmueller, B. Saito, N. Sakaguchi, T. Sako, H. Samsonov, V. Sarsour, M. Sato, S. Sawada, S. Schaefer, B. Schmoll, B. K. Sedgwick, K. Seele, J. Seidl, R. Sen, A. Seto, R. Sett, P. Sexton, A. Sharma, D. Shein, I. Shibata, T. -A. Shigaki, K. Shimomura, M. Shukla, P. Sickles, A. Silva, C. L. Silvermyr, D. Singh, B. K. Singh, C. P. Singh, V. Slunecka, M. Snowball, M. Soltz, R. A. Sondheim, W. E. Sorensen, S. P. Sourikova, I. V. Stankus, P. W. Stepanov, M. Stoll, S. P. Sugitate, T. Sukhanov, A. Sumita, T. Sun, J. Sziklai, J. Takahara, A. Taketani, A. Tanida, K. Tannenbaum, M. J. Tarafdar, S. Taranenko, A. Tieulent, R. Timilsina, A. Todoroki, T. Tomasek, M. Torii, H. Towell, C. L. Towell, M. Towell, R. Towell, R. S. Tserruya, I. van Hecke, H. W. Vargyas, M. Velkovska, J. Virius, M. Vrba, V. Vznuzdaev, E. Wang, X. R. Watanabe, D. Watanabe, Y. Watanabe, Y. S. Wei, F. Whitaker, S. White, A. S. Wolin, S. Woody, C. L. Wysocki, M. Xia, B. Xue, L. Yalcin, S. Yamaguchi, Y. L. Yanovich, A. Yoo, J. H. Yoon, I. Younus, I. Yu, H. Yushmanov, I. E. Zajc, W. A. Zelenski, A. Zhou, S. Zou, L. CA PHENIX Collaboration TI Measurements of double-helicity asymmetries in inclusive J/Psi production in longitudinally polarized p plus p collisions at root s=510 GeV SO PHYSICAL REVIEW D LA English DT Article ID PARTON DISTRIBUTIONS; SPIN; PHENIX; SCATTERING; DETECTOR; NUCLEON; QCD AB We report the double-helicity asymmetry, A(LL)(J/Psi), in inclusive J/Psi production at forward rapidity as a function of transverse momentum p(T) and rapidity |y|. The data analyzed were taken during root s = 510 GeV longitudinally polarized p + p collisions at the Relativistic Heavy Ion Collider in the 2013 run using the PHENIX detector. At this collision energy, J/Psi particles are predominantly produced through gluon-gluon scatterings, thus A(LL)(J/Psi) is sensitive to the gluon polarization inside the proton. We measured A(LL)(J/Psi) by detecting the decay daughter muon pairs mu(+)mu(-) within the PHENIX muon spectrometers in the rapidity range 1.2 < |y| < 2.2. In this kinematic range, we measured the A(LL)(J/Psi) to be 0.012 +/- 0.010 (stat) +/- 0.003 (syst). The A(LL)(J.Psi) can be expressed to be proportional to the product of the gluon polarization distributions at two distinct ranges of Bjorken x: one at moderate range x approximate to 5 x 10(-2) where recent data of jet and pi(0) double helicity spin asymmetries have shown evidence for significant gluon polarization, and the other one covering the poorly known small-x region x approximate to 2 x 10(-3). Thus our new results could be used to further constrain the gluon polarization for x < 5 x 10(-2). C1 [Daugherity, M. S.; Hamilton, H. F.; Isenhower, D.; Miller, A. J.; Pinson, R.; Towell, C. L.; Towell, M.; Towell, R.; Towell, R. S.] Abilene Christian Univ, Abilene, TX 79699 USA. [Grau, N.] Augustana Univ, Dept Phys, Sioux Falls, SD 57197 USA. [Garg, P.; Singh, B. K.; Singh, C. P.; Singh, V.] Banaras Hindu Univ, Dept Phys, Varanasi 221005, Uttar Pradesh, India. [Mishra, D. K.; Mohanty, A. K.; Netrakanti, P. K.; Sett, P.; Shukla, P.] Bhabha Atom Res Ctr, Bombay 400085, Maharashtra, India. [Bathe, S.; Bryslawskyj, J.; Rowan, Z.] CUNY, Baruch Coll, New York, NY 10010 USA. [Bai, M.; Drees, K. A.; Makdisi, Y. I.; Zelenski, A.] Brookhaven Natl Lab, Collider Accelerator Dept, Upton, NY 11973 USA. [Azmoun, B.; Bazilevsky, A.; Buesching, H.; Chiu, M.; David, G.; Desmond, E. J.; Franz, A.; Haggerty, J. S.; Huang, J.; Jia, J.; Johnson, B. M.; Kistenev, E.; Lynch, D.; Mannel, E.; Mitchell, J. T.; O'Brien, E.; Perepelitsa, D. V.; Pinkenburg, C.; Sickles, A.; Sourikova, I. V.; Sukhanov, A.; Woody, C. L.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. [Barish, K. N.; Beaumier, M.; Black, D.; Bryslawskyj, J.; Hollis, R. 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RP Akiba, Y (reprint author), Nishina Ctr Accelerator Based Sci, RIKEN, Wako, Saitama 3510198, Japan.; Akiba, Y (reprint author), Brookhaven Natl Lab, BNL Res Ctr, RIKEN, Upton, NY 11973 USA. EM akiba@bnl.gov RI Durum, Artur/C-3027-2014; Taketani, Atsushi/E-1803-2017 OI Taketani, Atsushi/0000-0002-4776-2315 FU Office of Nuclear Physics in the Office of Science of the Department of Energy; National Science Foundation; Abilene Christian University Research Council; Research Foundation of SUNY; Ministry of Education, Culture, Sports, Science, and Technology and the Japan Society for the Promotion of Science (Japan); Conselho Nacional de Desenvolvimento Cientifico e Tecnologico; Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (Brazil); Natural Science Foundation of China (People's Republic of China); Croatian Science Foundation; Ministry of Science, Education, and Sports (Croatia); Ministry of Education, Youth and Sports (Czech Republic); Centre National de la Recherche Scientifique, Commissariat a l'Energie Atomique, and Institut National de Physique Nucleaire et de Physique des Particules (France); Bundesministerium fur Bildung und Forschung; Deutscher Akademischer Austausch Dienst; Alexander von Humboldt Stiftung (Germany); National Science Fund; OTKA; Karoly Robert University College; Ch. Simonyi Fund (Hungary); Department of Atomic Energy; Department of Science and Technology (India); Israel Science Foundation (Israel); Basic Science Research Program through NRF of the Ministry of Education (Korea); Physics Department, Lahore University of Management Sciences (Pakistan); Ministry of Education and Science, Russian Academy of Sciences, Federal Agency of Atomic Energy (Russia); VR and Wallenberg Foundation (Sweden); U.S. Civilian Research and Development Foundation for the Independent States of the Former Soviet Union; Hungarian American Enterprise Scholarship Fund; U.S.-Israel Binational Science Foundation FX We thank the staff of the Collider-Accelerator and Physics Departments at Brookhaven National Laboratory and the staff of the other PHENIX participating institutions for their vital contributions. We also thank E. R. Nocera for helpful discussions on the reweighting using NNPDFpol1.1. We acknowledge support from the Office of Nuclear Physics in the Office of Science of the Department of Energy, the National Science Foundation, Abilene Christian University Research Council, Research Foundation of SUNY, and Dean of the College of Arts and Sciences, Vanderbilt University (U.S.A.), Ministry of Education, Culture, Sports, Science, and Technology and the Japan Society for the Promotion of Science (Japan), Conselho Nacional de Desenvolvimento Cientifico e Tecnologico and Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (Brazil), Natural Science Foundation of China (People's Republic of China), Croatian Science Foundation and Ministry of Science, Education, and Sports (Croatia), Ministry of Education, Youth and Sports (Czech Republic), Centre National de la Recherche Scientifique, Commissariat a l'Energie Atomique, and Institut National de Physique Nucleaire et de Physique des Particules (France), Bundesministerium fur Bildung und Forschung, Deutscher Akademischer Austausch Dienst, and Alexander von Humboldt Stiftung (Germany), National Science Fund, OTKA, Karoly Robert University College, and the Ch. Simonyi Fund (Hungary), Department of Atomic Energy and Department of Science and Technology (India), Israel Science Foundation (Israel), Basic Science Research Program through NRF of the Ministry of Education (Korea), Physics Department, Lahore University of Management Sciences (Pakistan), Ministry of Education and Science, Russian Academy of Sciences, Federal Agency of Atomic Energy (Russia), VR and Wallenberg Foundation (Sweden), the U.S. Civilian Research and Development Foundation for the Independent States of the Former Soviet Union, the Hungarian American Enterprise Scholarship Fund, and the U.S.-Israel Binational Science Foundation. NR 47 TC 0 Z9 0 U1 18 U2 18 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD DEC 29 PY 2016 VL 94 IS 11 AR 112008 DI 10.1103/PhysRevD.94.112008 PG 10 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EG4LU UT WOS:000391016600001 ER PT J AU Khachatryan, V Sirunyan, AM Tumasyan, A Adam, W Asilar, E Bergauer, T Brandstetter, J Brondolin, E Dragicevic, M Ero, J Flechl, M Friedl, M Fruhwirth, R Ghete, VM Hartl, C Hormann, N Hrubec, J Jeitler, M Knig, A Krammer, M Kratschmer, I Liko, D Matsushita, T Mikulec, I Rabady, D Rad, N Rahbaran, B Rohringer, H Schieck, J Strauss, J Treberer-Treberspurg, W Waltenberger, W Wulz, CE Mossolov, V Shumeiko, N Gonzalez, JS Alderweireldt, S Cornelis, T De Wolf, EA Janssen, X Lauwers, J Luyckx, S Van de Klundert, M Van Haevermaet, H Van Mechelen, P Van Remortel, N Van Spilbeeck, A Abu Zeid, S Blekman, F D'Hondt, J Daci, N De Bruyn, I Deroover, K Heracleous, N Keaveney, J Lowette, S Moortgat, S Moreels, L Olbrechts, A Python, Q Strom, D Tavernier, S Van Doninck, W Van Mulders, P Van Parijs, I Brun, H Caillol, C Clerbaux, B De Lentdecker, G Fasanella, G Favart, L Goldouzian, R Grebenyuk, A Karapostoli, G Lenzi, T Leonard, A Maerschalk, T Marinov, A Randle-Conde, A Seva, T Vander Velde, C Vanlaer, P Yonamine, R Zenoni, F Zhang, F Benucci, L Cimmino, A Crucy, S Dobur, D Fagot, A Garcia, G Gul, M Mccartin, J Rios, AAO Poyraz, D Ryckbosch, D Salva, S Schofbeck, R Sigamani, M Tytgat, M Van Driessche, W Yazgan, E Zaganidis, N Beluffi, C Bondu, O Brochet, S Bruno, G Caudron, A Ceard, L De Visscher, S Delaere, C Delcourt, M Forthomme, L Francois, B Giammanco, A Jafari, A Jez, P Komm, M Lemaitre, V Magitteri, A Mertens, A Musich, M Nuttens, C Piotrzkowski, K Quertenmont, L Selvaggi, M Marono, MV Wertz, S Beliy, N Hammad, GH Alda, WL Alves, FL Alves, GA Brito, L Martins, MC Hamer, M Hensel, C Moraes, A Pol, ME Teles, PR Das Chagas, EBB Carvalho, W Chinellato, J Custodio, A Da Costa, EM Damiao, DD Martins, CD De Souza, SF Guativa, LMH Malbouisson, H Figueiredo, DM Herrera, CM 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Smith, N. Smith, W. H. Taylor, D. Verwilligen, P. Woods, N. CA CMS Collaboration TI Searches for R-parity-violating supersymmetry in pp collisions at root s=8 TeV in final states with 0-4 leptons SO PHYSICAL REVIEW D LA English DT Article ID E(+)E(-) COLLISIONS; PARTICLES; PHYSICS; DECAYS AB Results are presented from searches for R-parity-violating supersymmetry in events produced in pp collisions at root s = 8 TeV at the LHC. Final states with 0, 1, 2, or multiple leptons are considered independently. The analysis is performed on data collected by the CMS experiment corresponding to an integrated luminosity of 19.5 fb(-1). No excesses of events above the standard model expectations are observed, and 95% confidence level limits are set on supersymmetric particle masses and production cross sections. The results are interpreted in models featuring R-parity-violating decays of the lightest supersymmetric particle, which in the studied scenarios can be either the gluino, a bottom squark, or a neutralino. In a gluino pair production model with baryon number violation, gluinos with a mass less than 0.98 and 1.03 TeV are excluded, by analyses in a fully hadronic and one-lepton final state, respectively. An analysis in a dilepton final state is used to exclude bottom squarks with masses less than 307 GeV in a model considering bottom squark pair production. Multilepton final states are considered in the context of either strong or electroweak production of superpartners and are used to set limits on the masses of the lightest supersymmetric particles. These limits range from 300 to 900 GeV in models with leptonic and up to approximately 700 GeV in models with semileptonic R-parity-violating couplings. C1 [Khachatryan, V.; Sirunyan, A. 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[Azzi, P.; Bacchetta, N.; Benato, L.; Bisello, D.; Boletti, A.; Carlin, R.; Checchia, P.; Dall'Osso, M.; Manzano, P. De Castro; Dorigo, T.; Dosselli, U.; Gasparini, F.; Gasparini, U.; Gozzelino, A.; Lacaprara, S.; Margoni, M.; Meneguzzo, A. T.; Montecassiano, F.; Passaseo, M.; Pazzini, J.; Pegoraro, M.; Pozzobon, N.; Ronchese, P.; Simonetto, F.; Torassa, E.; Tosi, M.; Vanini, S.; Zanetti, M.; Zotto, P.; Zucchetta, A.; Saha, A.] Ist Nazl Fis Nucl, Sez Perugia, Perugia, Italy. [Solestizi, L. Alunni; Ciangottini, D.; Fano, L.; Lariccia, P.; Leonardi, R.; Mantovani, G.; Santocchia, A.] Univ Perugia, Perugia, Italy. [Abdulsalam, A.; Androsov, K.; Azzurri, P.; Bagliesi, G.; Bernardini, J.; Boccali, T.; Castaldi, R.; Ciocci, M. A.; Dell'Orso, R.; Donato, S.; Fedi, G.; Giassi, A.; Grippo, M. T.; Ligabue, F.; Lomtadz, T.; Martini, L.; Messineo, A.; Palla, F.; Rizzi, A.; Savoy-Navarro, A.; Spagnolo, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. 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Pinna; Ravera, F.; Romero, A.; Ruspa, M.; Sacchi, R.; Sola, V.; Solano, A.; Staiano, A.; Traczyk, P.] Ist Nazl Fis Nucl, Sez Torino, Turin, Italy. [Amapane, N.; Argiro, S.; Bellan, R.; Costa, M.; Covarelli, R.; Degano, A.; Finco, L.; Kiani, B.; Migliore, E.; Monaco, V.; Monteil, E.; Obertino, M. M.; Pacher, L.; Angioni, G. L. Pinna; Ravera, F.; Romero, A.; Sacchi, R.; Solano, A.; Traczyk, P.] Univ Turin, Turin, Italy. [Arcidiacono, R.; Arneodo, M.; Ruspa, M.] Univ Piemonte Orientale, Novara, Italy. [Belforte, S.; Candelise, V.; Casarsa, M.; Cossutti, F.; Della Ricca, G.; La Licata, C.; Schizzi, A.; Zanetti, A.] Ist Nazl Fis Nucl, Sez Trieste, Trieste, Italy. [Candelise, V.; Della Ricca, G.; La Licata, C.; Schizzi, A.] Univ Trieste, Trieste, Italy. [Nam, S. K.] Kangwon Natl Univ, Chunchon, South Korea. [Kim, D. H.; Kim, G. N.; Kim, M. S.; Kong, D. J.; Lee, S.; Lee, S. W.; Oh, Y. D.; Sakharov, A.; Son, D. C.; Yang, Y. C.] Kyungpook Natl Univ, Daegu, South Korea. [Cifuentes, J. A. Brochero; Kim, H.; Kim, T. J.] Chonbuk Natl Univ, Jeonju, South Korea. [Song, S.] Chonnam Natl Univ, Inst Univ & Elementary Particles, Kwangju, South Korea. [Cho, S.; Choi, S.; Go, Y.; Gyun, D.; Hong, B.; Jo, Y.; Kim, Y.; Lee, B.; Lee, K.; Lee, K. S.; Lee, S.; Lim, J.; Park, S. K.; Roh, Y.] Korea Univ, Seoul, South Korea. [Yoo, H. D.] Seoul Natl Univ, Seoul, South Korea. [Choi, M.; Kim, H.; Kim, J. H.; Lee, J. S. H.; Park, I. C.; Ryu, G.; Ryu, M. S.] Univ Seoul, Seoul, South Korea. [Choi, Y.; Goh, J.; Kim, D.; Kwon, E.; Lee, J.; Yu, I.] Sungkyunkwan Univ, Suwon, South Korea. [Dudenas, V.; Juodagalvis, A.; Vaitkus, J.] Vilnius Univ, Vilnius, Lithuania. [Ahmed, I.; Ibrahim, Z. A.; Komaragiri, J. R.; Ali, M. A. B. Md; Idris, F. Mohamad; Abdullah, W. A. T. Wan; Yusli, M. N.; Zolkapli, Z.] Univ Malaya, Natl Ctr Particle Phys, Kuala Lumpur, Malaysia. [Linares, E. Casimiro; Castilla-Valdez, H.; De La Cruz-Burelo, E.; Heredia-De La Cruz, I.; Hernandez-Almada, A.; Lopez-Fernandez, R.; Mejia Guisao, J.; Sanchez-Hernandez, A.] Ctr Invest & Estudios Avanzados, IPN, Mexico City, DF, Mexico. [Carrillo Moreno, S.; Vazquez Valencia, F.] Univ Iberoamer, Mexico City, DF, Mexico. [Pedraza, I.; Salazar Ibarguen, H. A.; Uribe Estrada, C.] Benemerita Univ Autonoma Puebla, Puebla, Mexico. [Morelos Pineda, A.] Univ Autonoma San Luis Potosi, San Luis Potosi, Mexico. [Krofcheck, D.] Univ Auckland, Auckland, New Zealand. [Butler, P. H.] Univ Canterbury, Christchurch, New Zealand. [Ahmad, A.; Ahmad, M.; Hassan, Q.; Hoorani, H. R.; Khan, W. A.; Qazi, S.; Shoaib, M.; Waqas, M.] Quaid I Azam Univ, Natl Ctr Phys, Islamabad, Pakistan. [Bialkowska, H.; Bluj, M.; Boimska, B.; Frueboes, T.; Gorski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.] Natl Ctr Nucl Res, Otwock, Poland. [Zalewski, P.; Brona, G.; Bunkowski, K.; Byszuk, A.; Doroba, K.; Kalinowski, A.; Konecki, M.; Krolikowski, J.; Misiura, M.; Olszewski, M.; Walczak, M.] Univ Warsaw, Fac Phys, Inst Expt Phys, Warsaw, Poland. [Bargassa, P.; Beirao Da Cruz E Silva, C.; Di Francesco, A.; Faccioli, P.; Parracho, P. G. Ferreira; Gallinaro, M.; Hollar, J.; Leonardo, N.; Iglesias, L. Lloret; Nemallapudi, M. V.; Nguyen, F.; Antunes, J. Rodrigues; Seixas, J.; Toldaiev, O.; Vadruccio, D.; Varela, J.; Vischia, P.] Lab Instrumentacao & Fis Expt Particulas, Lisbon, Portugal. [Bunin, P.; Gavrilenko, M.; Golutvin, I.; Gorbunov, I.; Kamenev, A.; Karjavin, V.; Lanev, A.; Malakhov, A.; Matveev, V.; Moisenz, P.; Palichik, V.; Perelygin, V.; Savina, M.; Shmatov, S.; Shulha, S.; Skatchkov, N.; Smirnov, V.; Voytishin, N.; Zarubin, A.] Joint Inst Nucl Res, Dubna, Russia. [Golovtsov, V.; Ivanov, Y.; Kim, V.; Kuznetsova, E.; Levchenko, P.; Murzin, V.; Oreshkin, V.; Smirnov, I.; Sulimov, V.; Uvarov, L.; Vavilov, S.; Vorobyev, A.] Petersburg Nucl Phys Inst, St Petersburg, Russia. [Andreev, Yu.; Dermenev, A.; Gninenko, S.; Golubev, N.; Karneyeu, A.; Kirsanov, M.; Krasnikov, N.; Pashenkov, A.; Tlisov, D.; Toropin, A.] Inst Nucl Phys, Moscow, Russia. [Epshteyn, V.; Gavrilov, V.; Lychkovskaya, N.; Popov, V.; Pozdnyakov, I.; Safronov, G.; Spiridonov, A.; Toms, M.; Vlasov, E.; Zhokin, A.] Inst Theoret & Expt Phys, Moscow, Russia. [Danilov, M.; Markin, O.; Popova, E.; Rusinov, V.; Tarkovskii, E.; Andreev, V.] Natl Res Nucl Univ, Moscow Engn Phys Inst MEPhI, Moscow, Russia. [Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Mesyats, G.; Rusakov, S. V.] PN Lebedev Phys Inst, Moscow, Russia. [Baskakov, A.; Belyaev, A.; Boos, E.; Dubinin, M.; Dudko, L.; Ershov, A.; Gribushin, A.; Klyukhin, V.; Kodolova, O.; Lokhtin, I.; Miagkov, I.; Obraztsov, S.; Petrushanko, S.; Savrin, V.; Snigirev, A.] Lomonosov Moscow State Univ, Skobeltsyn Inst Nucl Phys, Moscow, Russia. [Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Kachanov, V.; Kalinin, A.; Konstantinov, D.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Tourtchanovitch, L.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.] Inst High Energy Phys, State Res Ctr Russian Federat, Protvino, Russia. [Adzic, P.; Cirkovic, P.; Devetak, D.; Milosevic, J.; Rekovic, V.] Univ Belgrade, Fac Phys, Belgrade, Serbia. [Adzic, P.; Cirkovic, P.; Devetak, D.; Milosevic, J.; Rekovic, V.] Vinca Inst Nucl Sci, Belgrade, Serbia. [Calvo, E.; Cerrada, M.; Chamizo Llatas, M.; Colino, N.; De La Cruz, B.; Delgado Peris, A.; Escalante Del Valle, A.; Fernandez Bedoya, C.; Fernandez Ramos, J. P.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Gonzalez Lopez, O.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Navarro De Martino, E.; Perez-Calero Yzquierdo, A.; Puerta Pelayo, J.; Quintario Olmeda, A.; Redondo, I.; Romero, L.; Soares, M. S.] Ctr Invest Energet Medioambient & Tecnol CIEMAT, Madrid, Spain. [de Troconiz, J. F.; Missiroli, M.; Moran, D.] Univ Autonoma Madrid, Madrid, Spain. [Cuevas, J.; Menendez, J. Fernandez; Folgueras, S.; Gonzalez Caballero, I.; Palencia Cortezon, E.; Vizan Garcia, J. M.] Univ Oviedo, Oviedo, Spain. [Cabrillo, I. J.; Calderon, A.; Castieiras De Saa, J. R.; Curras, E.; Fernandez, M.; Garcia-Ferrero, J.; Gomez, G.; Lopez Virto, A.; Marco, J.; Marco, R.; Martinez Rivero, C.; Matorras, F.; Piedra Gomez, J.; Rodrigo, T.; Rodriguez-Marrero, A. Y.; Ruiz-Jimeno, A.; Scodellaro, L.; Trevisani, N.; Vila, I.; Cortabitarte, R. Vilar] Univ Cantabria, CSIC, Inst Fis Cantabaria IFCA, Santander, Spain. [Abbaneo, D.; Auffray, E.; Auzinger, G.; Bachtis, M.; Baillon, P.; Ball, A. H.; Barney, D.; Benaglia, A.; Benhabib, L.; Berruti, G. M.; Bloch, P.; Bocci, A.; Bonato, A.; Botta, C.; Breuker, H.; Camporesi, T.; Castello, R.; Cepeda, M.; Cerminara, G.; D'Alfonso, M.; d'Enterria, D.; Dabrowski, A.; Daponte, V.; David, A.; De Gruttola, M.; De Guio, F.; De Roeck, A.; Di Marco, E.; Dobson, M.; Dordevic, M.; Dorney, B.; du Pree, T.; Duggan, D.; Dunser, M.; Dupont, N.; Fartoukh, S.; Franzoni, G.; Fulcher, J.; Funk, W.; Gigi, D.; Gill, K.; Girone, M.; Glege, F.; Guida, R.; Gundacker, S.; Guthoff, M.; Hammer, J.; Harris, P.; Hegeman, J.; Innocente, V.; Janot, P.; Kirschenmann, H.; Knunz, V.; Kortelainen, M. J.; Kousouris, K.; Lecoq, P.; Lourenco, C.; Lucchini, M. T.; Magini, N.; Malgeri, L.; Mannelli, M.; Martelli, A.; Masetti, L.; Meijers, F.; Mersi, S.; Meschi, E.; Moortgat, F.; Morovic, S.; Mulders, M.; Neugebauer, H.; Orfanelli, S.; Orsini, L.; Pape, L.; Perez, E.; Peruzzi, M.; Petrilli, A.; Petrucciani, G.; Pfeiffer, A.; Pierini, M.; Piparo, D.; Racz, A.; Reis, T.; Rolandi, G.; Rovere, M.; Ruan, M.; Sakulin, H.; Sauvan, J. B.; Schafer, C.; Schwick, C.; Seidel, M.; Sharma, A.; Silva, P.; Simon, M.; Sphicas, P.; Steggemann, J.; Stoye, M.; Takahashi, Y.; Treille, D.; Triossi, A.; Tsirou, A.; Veckalns, V.; Veres, G. I.; Wardle, N.; Wohri, H. K.; Zagozdzinska, A.; Zeuner, W. D.] CERN, European Org Nucl Res, Geneva, Switzerland. [Elliott-Peisert, A.; Bertl, W.; Deiters, K.; Erdmann, W.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; Kotlinski, D.; Langenegger, U.; Rohe, T.] Paul Scherrer Inst, Villigen, Switzerland. [Casal, B.; Grab, C.; Mangano, B.; Starodumov, A.] Swiss Fed Inst Technol, Inst Particle Phys, Zurich, Switzerland. [Aarrestad, T. K.; Amsler, C.; Caminada, L.; Canelli, M. F.; Chiochia, V.; De Cosa, A.; Galloni, C.; Hinzmann, A.; Hreus, T.; Kilminster, B.; Lange, C.; Ngadiuba, J.; Pinna, D.; Rauco, G.; Robmann, P.; Salerno, D.; Yang, Y.] Univ Zurich, Zurich, Switzerland. [Chen, K. H.; Doan, T. H.; Jain, Sh.; Khurana, R.; Konyushikhin, M.; Kuo, C. M.; Lin, W.; Lu, Y. J.; Pozdnyakov, A.; Yu, S. S.] Natl Cent Univ, Chungli, Taiwan. [Kumar, Arun; Chang, P.; Chang, Y. H.; Chang, Y. W.; Chao, Y.; Chen, K. F.; Chen, P. H.; Dietz, C.; Fiori, F.; Hou, W. -S.; Hsiung, Y.; Liu, Y. F.; Lu, R. -S.; Moya, M. Minano; Tsai, J. F.; Tzeng, Y. M.] Natl Taiwan Univ, Taipei, Taiwan. [Asavapibhop, B.; Kovitanggoon, K.; Singh, G.; Srimanobhas, N.; Suwonjandee, N.] Chulalongkorn Univ, Fac Sci, Dept Phys, Bangkok, Thailand. [Adiguzel, A.; Cerci, S.; Damarseckin, S.; Demiroglu, Z. S.; Dozen, C.; Dumanoglu, I.; Girgis, S.; Gokbulut, G.; Guler, Y.; Gurpinar, E.; Hos, I.; Kangal, E. E.; Topaksu, A. Kayis; Onengut, G.; Ozdemir, K.; Ozturk, S.; Tali, B.; Topakli, H.; Zorbilmez, C.] Cukurova Univ, Adana, Turkey. [Bilin, B.; Bilmis, S.; Isildak, B.; Karapinar, G.; Yalvac, M.; Zeyrek, M.] Middle East Tech Univ, Dept Phys, Ankara, Turkey. [Gulmez, E.; Kaya, M.; Kaya, O.; Yetkin, E. A.] Bogazici Univ, Istanbul, Turkey. [Yetkin, T.; Cakir, A.; Cankocak, K.; Sen, S.] Istanbul Tech Univ, Istanbul, Turkey. [Grynyov, B.] Natl Acad Sci Ukraine, Inst Scintillat Mat, Kharkov, Ukraine. [Levchuk, L.; Sorokin, P.] Kharkov Inst Phys & Technol, Natl Sci Ctr, Kharkov, Ukraine. [Aggleton, R.; Ball, F.; Beck, L.; Brooke, J. J.; Burns, D.; Clement, E.; Cussans, D.; Flacher, H.; Goldstein, J.; Grimes, M.; Heath, G. P.; Heath, H. F.; Jacob, J.; Kreczko, L.; Lucas, C.; Meng, Z.; Newbold, D. M.; Paramesvaran, S.; Poll, A.; Sakuma, T.; El Nasr-Storey, S. Seif; Senkin, S.; Smith, D.; Smith, V. J.] Univ Bristol, Bristol, Avon, England. [Bell, K. W.; Belyaev, A.; Brew, C.; Brown, R. M.; Calligaris, L.; Cieri, D.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Olaiya, E.; Petyt, D.; Shepherd-Themistocleous, C. H.; Thea, A.; Tomalin, I. R.; Williams, T.; Worm, S. D.] Rutherford Appleton Lab, Didcot, Oxon, England. [Baber, M.; Bainbridge, R.; Buchmuller, O.; Bundock, A.; Burton, D.; Casasso, S.; Citron, M.; Colling, D.; Corpe, L.; Dauncey, P.; Davies, G.; De Wit, A.; Della Negra, M.; Dunne, P.; Elwood, A.; Futyan, D.; Haddad, Y.; Hall, G.; Iles, G.; Lane, R.; Lucas, R.; Lyons, L.; Magnan, A. -M.; Malik, S.; Mastrolorenzo, L.; Nash, J.; Nikitenko, A.; Pela, J.; Penning, B.; Pesaresi, M.; Raymond, D. M.; Richards, A.; Rose, A.; Seez, C.; Tapper, A.; Uchida, K.; Acosta, M. Vazquez; Virdee, T.; Zenz, S. C.] Imperial Coll, London, England. [Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Leslie, D.; Reid, I. D.; Symonds, P.; Teodorescu, L.; Turner, M.] Brunel Univ, Uxbridge, Middx, England. [Borzou, A.; Call, K.; Dittmann, J.; Hatakeyama, K.; Liu, H.; Pastika, N.] Baylor Univ, Waco, TX 76798 USA. [Charaf, O.; Cooper, S. I.; Henderson, C.; Rumerio, P.] Univ Alabama, Tuscaloosa, AL USA. [Arcaro, D.; Avetisyan, A.; Bose, T.; Gastler, D.; Rankin, D.; Richardson, C.; Rohlf, J.; Sulak, L.; Zou, D.] Boston Univ, Boston, MA 02215 USA. [Alimena, J.; Benelli, G.; Berry, E.; Cutts, D.; Ferapontov, A.; Garabedian, A.; Hakala, J.; Heintz, U.; Jesus, O.; Laird, E.; Landsberg, G.; Mao, Z.; Narain, M.; Piperov, S.; Sagir, S.; Syarif, R.] Brown Univ, Providence, RI 02912 USA. [Breedon, R.; Breto, G.; Sanchez, M. Calderon De La Barca; Chauhan, S.; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Erbacher, R.; Flores, C.; Funk, G.; Gardner, M.; Ko, W.; Lander, R.; Mclean, C.; Mulhearn, M.; Pellett, D.; Pilot, J.; Ricci-Tam, F.; Shalhout, S.; Smith, J.; Squires, M.; Stolp, D.; Tripathi, M.; Wilbur, S.; Yohay, R.] Univ Calif Davis, Davis, CA 95616 USA. [Cousins, R.; Everaerts, P.; Florent, A.; Hauser, J.; Ignatenko, M.; Saltzberg, D.; Takasugi, E.; Valuev, V.; Weber, M.] Univ Calif Los Angeles, Los Angeles, CA USA. [Burt, K.; Clare, R.; Ellison, J.; Gary, J. W.; Hanson, G.; Heilman, J.; Jandir, P.; Kennedy, E.; Lacroix, F.; Long, O. R.; Malberti, M.; Negrete, M. Olmedo; Paneva, M. I.; Shrinivas, A.; Wei, H.; Wimpenny, S.; Yates, B. R.] Univ Calif Riverside, Riverside, CA 92521 USA. [Branson, J. G.; Cerati, G. B.; Cittolin, S.; D'Agnolo, R. T.; Derdzinski, M.; Gerosa, R.; Holzner, A.; Kelley, R.; Klein, D.; Letts, J.; Macneill, I.; Olivito, D.; Padhi, S.; Pieri, M.; Sani, M.; Sharma, V.; Simon, S.; Tadel, M.; Vartak, A.; Wasserbaech, S.; Welke, C.; Wood, J.; Wurthwein, F.; Yagil, A.; Della Porta, G. Zevi] Univ Calif San Diego, La Jolla, CA 92093 USA. [Bradmiller-Feld, J.; Campagnari, C.; Dishaw, A.; Dutta, V.; Flowers, K.; Sevilla, M. Franco; Geffert, P.; George, C.; Golf, F.; Gouskos, L.; Gran, J.; Incandela, J.; Mccoll, N.; Mullin, S. D.; Richman, J.; Stuart, D.; Suarez, I.; West, C.; Yoo, J.] Univ Calif Santa Barbara, Santa Barbara, CA 93106 USA. [Anderson, D.; Apresyan, A.; Bendavid, J.; Bornheim, A.; Bunn, J.; Chen, Y.; Duarte, J.; Mott, A.; Newman, H. B.; Pena, C.; Spiropulu, M.; Vlimant, J. R.; Xie, S.; Zhu, R. Y.] CALTECH, Pasadena, CA 91125 USA. [Andrews, M. B.; Azzolini, V.; Calamba, A.; Carlson, B.; Ferguson, T.; Paulini, M.; Russ, J.; Sun, M.; Vogel, H.; Vorobiev, I.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. [Cumalat, J. P.; Ford, W. T.; Jensen, F.; Johnson, A.; Krohn, M.; Mulholland, T.; Stenson, K.; Wagner, S. R.] Univ Colorado, Boulder, CO 80309 USA. [Alexander, J.; Chatterjee, A.; Chaves, J.; Chu, J.; Dittmer, S.; Eggert, N.; Mirman, N.; Kaufman, G. Nicolas; Patterson, J. R.; Rinkevicius, A.; Ryd, A.; Skinnari, L.; Soffi, L.; Sun, W.; Tan, S. M.; Teo, W. D.; Thom, J.; Thompson, J.; Tucker, J.; Weng, Y.; Winstrom, L.; Wittich, P.] Cornell Univ, Ithaca, NY USA. [Abdullin, S.; Albrow, M.; Apollinari, G.; Banerjee, S.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Bolla, G.; Burkett, K.; Butler, J. N.; Cheung, H. W. K.; Chlebana, F.; Cihangir, S.; Cremonesi, M.; Elvira, V. D.; Fisk, I.; Freeman, J.; Gottschalk, E.; Gray, L.; Green, D.; Grunendahl, S.; Gutsche, O.; Hare, D.; Harris, R. M.; Hasegawa, S.; Hirschauer, J.; Hu, Z.; Jayatilaka, B.; Jindariani, S.; Johnson, M.; Joshi, U.; Klima, B.; Kreis, B.; Lammel, S.; Lewis, J.; Linacre, J.; Lincoln, D.; Lipton, R.; Liu, T.; De Sa, R. Lopes; Lykken, J.; Maeshima, K.; Marraffino, J. M.; Maruyama, S.; Mason, D.; McBride, P.; Merkel, P.; Mrenna, S.; Nahn, S.; Newman-Holmes, C.; O'Dell, V.; Pedro, K.; Prokofyev, O.; Rakness, G.; Sexton-Kennedy, E.; Soha, A.; Spalding, W. J.; Spiegel, L.; Stoynev, S.; Strobbe, N.; Taylor, L.; Tkaczyk, S.; Tran, N. V.; Uplegger, L.; Vaandering, E. W.; Vernieri, C.; Verzocchi, M.; Vidal, R.; Wang, M.; Weber, H. A.; Whitbeck, A.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Acosta, D.; Avery, P.; Bortignon, P.; Bourilkov, D.; Brinkerhoff, A.; Carnes, A.; Carver, M.; Curry, D.; Das, S.; Field, R. D.; Furic, I. K.; Konigsberg, J.; Korytov, A.; Kotov, K.; Ma, P.; Matchev, K.; Mei, H.; Milenovic, P.; Mitselmakher, G.; Rank, D.; Rossin, R.; Shchutska, L.; Sperka, D.; Terentyev, N.; Thomas, L.; Wang, J.; Wang, S.; Yelton, J.] Univ Florida, Gainesville, FL USA. [Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.] Florida Int Univ, Miami, FL 33199 USA. [Adams, J. R.; Adams, T.; Askew, A.; Bein, S.; Bochenek, J.; Diamond, B.; Haas, J.; Hagopian, S.; Hagopian, V.; Johnson, K. F.; Khatiwada, A.; Prosper, H.; Santra, A.; Weinberg, M.] Florida State Univ, Tallahassee, FL 32306 USA. [Ackert, A.; Baarmand, M. M.; Hohlmann, M.; Kalakhety, H.; Noonan, D.; Roy, T.; Yumiceva, F.] Florida Inst Technol, Melbourne, FL 32901 USA. [Bhopatkar, V.; Colafranceschi, S.; Adams, M. R.; Apanasevich, L.; Berry, D.; Betts, R. R.; Bucinskaite, I.; Cavanaugh, R.; Evdokimov, O.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Kurt, P.; O'Brien, C.; Gonzalez, I. D. Sandoval; Turner, P.; Varelas, N.; Wu, Z.; Zakaria, M.; Zhang, J.] UIC, Chicago, IL USA. [Bilki, B.; Clarida, W.; Dilsiz, K.; Durgut, S.; Gandrajula, R. P.; Haytmyradov, M.; Khristenko, V.; Merlo, J. -P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Ogul, H.; Onel, Y.; Ozok, F.; Penzo, A.; Snyder, C.; Tiras, E.; Wetzel, J.; Yi, K.] Univ Iowa, Iowa City, IA USA. [Anderson, I.; Blumenfeld, B.; Cocoros, A.; Eminizer, N.; Fehling, D.; Feng, L.; Gritsan, A. V.; Maksimovic, P.; Osherson, M.; Roskes, J.; Sarica, U.; Swartz, M.; Xiao, M.; Xin, Y.; You, C.; Baringer, P.] Johns Hopkins Univ, Baltimore, MD USA. [Bean, A.; Bruner, C.; Castle, J.; Kenny, R. P., III; Kropivnitskaya, A.; Majumder, D.; Malek, M.; Mcbrayer, W.; Murray, M.; Sanders, S.; Stringer, R.; Wang, Q.] Univ Kansas, Lawrence, KS 66045 USA. [Ivanov, A.; Kaadze, K.; Khalil, S.; Makouski, M.; Maravin, Y.; Mohammadi, A.; Saini, L. K.; Skhirtladze, N.; Toda, S.] Kansas State Univ, Manhattan, KS 66506 USA. [Lange, D.; Rebassoo, F.; Wright, D.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Anelli, C.; Baden, A.; Baron, O.; Belloni, A.; Calvert, B.; Eno, S. C.; Ferraioli, C.; Gomez, J. A.; Hadley, N. J.; Jabeen, S.; Kellogg, R. G.; Kolberg, T.; Kunkle, J.; Lu, Y.; Mignerey, A. C.; Shin, Y. H.; Skuja, A.; Tonjes, M. B.; Tonwar, S. C.] Univ Maryland, College Pk, MD 20742 USA. [Apyan, A.; Barbieri, R.; Baty, A.; Bi, R.; Bierwagen, K.; Brandt, S.; Busza, W.; Cali, I. A.; Demiragli, Z.; Di Matteo, L.; Ceballos, G. Gomez; Goncharov, M.; Gulhan, D.; Hsu, D.; Iiyama, Y.; Innocenti, G. M.; Klute, M.; Kovalskyi, D.; Krajczar, K.; Lai, Y. S.; Lee, Y. -J.; Levin, A.; Luckey, P. 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[Alyari, M.; Dolen, J.; George, J.; Godshalk, A.; Harrington, C.; Iashvili, I.; Kaisen, J.; Kharchilava, A.; Kumar, A.; Parker, A.; Rappoccio, S.; Roozbahani, B.] SUNY Buffalo, Buffalo, NY USA. [Alverson, G.; Barberis, E.; Baumgartel, D.; Chasco, M.; Hortiangtham, A.; Massironi, A.; Morse, D. M.; Nash, D.; Orimoto, T.; De Lima, R. Teixeira; Trocino, D.; Wang, R. -J.; Wood, D.; Zhang, J.] Northeastern Univ, Boston, MA USA. [Bhattacharya, S.; Hahn, K. A.; Kubik, A.; Low, J. F.; Mucia, N.; Odell, N.; Pollack, B.; Schmitt, M. H.; Sung, K.; Trovato, M.; Velasco, M.] Northwestern Univ, Evanston, IL USA. [Abdulsalam, A.; Dev, N.; Hildreth, M.; Jessop, C.; Karmgard, D. J.; Kellams, N.; Lannon, K.; Marinelli, N.; Meng, F.; Mueller, C.; Musienko, Y.; Planer, M.; Reinsvold, A.; Ruchti, R.; Rupprecht, N.; Smith, G.; Taroni, S.; Valls, N.; Wayne, M.; Wolf, M.; Woodard, A.] Univ Notre Dame, Notre Dame, IN 46556 USA. [Antonelli, L.; Brinson, J.; Bylsma, B.; Durkin, L. 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G.; Jiang, C. H.; Betchart, B.; Bodek, A.; de Barbaro, P.; Demina, R.; Duh, Y. -T.; Eshaq, Y.; Ferbel, T.; Galanti, M.; Garcia-Bellido, A.; Han, J.; Hindrichs, O.; Khukhunaishvili, A.; Lo, K. H.; Tan, P.; Verzetti, M.] Univ Rochester, Rochester, NY 14627 USA. [Chou, J. P.; Contreras-Campana, E.; Gershtein, Y.; Espinosa, T. A. Gomez; Halkiadakis, E.; Heindl, M.; Hidas, D.; Hughes, E.; Kaplan, S.; Elayavalli, R. Kunnawalkam; Kyriacou, S.; Lath, A.; Nash, K.; Randall, S.; Saka, H.; Salur, S.; Schnetzer, S.; Sheffield, D.; Somalwar, S.; Stone, R.; Thomas, S.; Thomassen, P.; Walker, M.] Rutgers State Univ, Piscataway, NJ USA. [Foerster, M.; Heideman, J.; Riley, G.; Rose, K.; Spanier, S.; Thapa, K.] Univ Tennessee, Knoxville, TN USA. [Bouhali, O.; Hernandez, A. 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Kottachchi Kankanamge; Lamichhane, P.; Sturdy, J.] Wayne State Univ, Detroit, MI USA. [Belknap, D. A.; Carlsmith, D.; Dasu, S.; Dodd, L.; Duric, S.; Gomber, B.; Grothe, M.; Herndon, M.; Herve, A.; Klabbers, P.; Lanaro, A.; Levine, A.; Long, K.; Loveless, R.; Mohapatra, A.; Ojalvo, I.; Perry, T.; Pierro, G. A.; Polese, G.; Ruggles, T.; Sarangi, T.; Savin, A.; Sharma, A.; Smith, N.; Smith, W. H.; Taylor, D.; Verwilligen, P.; Woods, N.] Univ Wisconsin, Madison, WI USA. [Fruehwirth, R.; Jeitler, M.; Krammer, M.; Schieck, J.; Wulz, C. -E.] Vienna Univ Technol, Vienna, Austria. [Zhang, F.] Peking Univ, State Key Lab Nucl Phys & Technol, Beijing, Peoples R China. [Beluffi, C.] Univ Strasbourg, Univ Haute Alsace Mulhouse, CNRS IN2P3, Inst Pluridisciplinaire Hubert Curien, Strasbourg, France. [Chinellato, J.; Tonelli Manganote, E. J.] Univ Estadual Campinas, Campinas, Brazil. [Moon, C. S.] CNRS, IN2P3, Paris, France. [Fang, W.] Univ Libre Bruxelles, Brussels, Belgium. [Plestina, R.] Ecole Polytechn, IN2P3 CNRS, Lab Leprince Ringuet, Palaiseau, France. [Finger, M.; Finger, M., Jr.; Tsamalaidze, Z.] Joint Inst Nucl Res, Dubna, Russia. [Abdelalim, A. A.] Helwan Univ, Cairo, Egypt. [Abdelalim, A. A.] Zewail City Sci & Technol, Zewail, Egypt. Ain Shams Univ, Cairo, Egypt. [Mahmoud, M. A.] Fayoum Univ, Al Fayyum, Egypt. [Mahmoud, M. A.] British Univ Egypt, Cairo, Egypt. [Agram, J. -L.; Conte, E.; Fontaine, J. -C.] Univ Haute Alsace, Mulhouse, France. [Merlin, J. A.; Stahl, A.; Azzurri, P.; D'imperioB, G.; Del Re, D.; Arcidiacono, R.; Virdee, T.] CERN, European Org Nucl Res, Geneva, Switzerland. [Popov, A.; Zhukov, V.] Lomonosov Moscow State Univ, Skobeltsyn Inst Nucl Phys, Moscow, Russia. [Toriashvili, T.] Tbilisi State Univ, Tbilisi, Rep of Georgia. Rhein Westfal TH Aachen, Inst Phys 3 A, Aachen, Germany. Univ Hamburg, Hamburg, Germany. Brandenburg Tech Univ Cottbus, Cottbus, Germany. Inst Nucl Res ATOMKI, Debrecen, Hungary. [Veres, G. I.] Eotvos Lorand Univ, MTA ELTE Lendulet CMS Particle & Nucl Phys Grp, Budapest, Hungary. Univ Debrecen, Debrecen, Hungary. Indian Inst Sci Educ & Res, Bhopal, India. Visva Bharati Univ, Santini Ketan, W Bengal, India. [Kangal, E. E.] King Abdulaziz Univ, Jeddah, Saudi Arabia. Univ Ruhuna, Matara, Sri Lanka. Isfahan Univ Technol, Esfahan, Iran. [Topakli, H.] Univ Tehran, Dept Engn Sci, Tehran, Iran. Islam Azad Univ, Sci & Res Branch, Plasma Phys Res Ctr, Tehran, Iran. [Androsov, K.; Grippo, M. T.] Univ Siena, Siena, Italy. [Savoy-Navarro, A.] Purdue Univ, W Lafayette, IN USA. [Kim, T. J.] Hanyang Univ, Seoul, South Korea. [Ali, M. A. B. Md] Int Islam Univ Malaysia, Kuala Lumpur, Malaysia. [Idris, F. Mohamad] MOSTI, Malaysian Nucl Agcy, Kajang, Malaysia. [Heredia-De La Cruz, I.] Consejo Nacl Ciencia & Technol, Mexico City, DF, Mexico. [Byszuk, A.; Zagozdzinska, A.] Warsaw Univ Technol, Inst Elect Syst, Warsaw, Poland. [Matveev, V.] Inst Nucl Res, Moscow, Russia. [Matveev, V.; Azarkin, M.; Dremin, I.; Leonidov, A.] Natl Res Nucl Univ, Moscow Engn Phys Inst MEPhI, Moscow, Russia. [Kim, V.; Kuznetsova, E.] St Petersburg State Polytechn Univ, St Petersburg, Russia. Univ Florida, Gainesville, FL USA. [Dubinin, M.] CALTECH, Pasadena, CA 91125 USA. [Adzic, P.] Univ Belgrade, Fac Phys, Belgrade, Serbia. Univ Roma, Ist Nazl Fis Nucl, Sez Roma, Rome, Italy. Natl Tech Univ Athens, Athens, Greece. Scuola Normale Sez INFN, Pisa, Italy. [Sphicas, P.] Univ Athens, Athens, Greece. [Veckalns, V.] Riga Tech Univ, Riga, Latvia. [Starodumov, A.] Inst Theoret & Expt Phys, Moscow, Russia. [Amsler, C.] Albert Einstein Ctr Fundamental Phys, Bern, Switzerland. [Cerci, S.; Tali, B.] Adiyaman Univ, Adiyaman, Turkey. [Kangal, E. E.] Mersin Univ, Mersin, Turkey. [Onengut, G.] Cag Univ, Mersin, Turkey. [Ozdemir, K.] Piri Reis Univ, Istanbul, Turkey. [Ozturk, S.] Gaziosmanpasa Univ, Tokat, Turkey. [Isildak, B.] Ozyegin Univ, Istanbul, Turkey. 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RP Khachatryan, V (reprint author), Yerevan Phys Inst, Yerevan, Armenia. RI Goh, Junghwan/Q-3720-2016; Lokhtin, Igor/D-7004-2012; Della Ricca, Giuseppe/B-6826-2013; Manganote, Edmilson/K-8251-2013; Konecki, Marcin/G-4164-2015; Puljak, Ivica/D-8917-2017; Fernandez Menendez, Javier/B-6550-2014; TUVE', Cristina/P-3933-2015 OI Goh, Junghwan/0000-0002-1129-2083; Della Ricca, Giuseppe/0000-0003-2831-6982; Konecki, Marcin/0000-0001-9482-4841; Fernandez Menendez, Javier/0000-0002-5213-3708; TUVE', Cristina/0000-0003-0739-3153 FU Austrian Federal Ministry of Science, Research and Economy; Belgian Fonds de la Recherche Scientifique, and Fonds voor Wetenschappelijk Onderzoek; CNPq; CAPES; FAPERJ; FAPESP; Bulgarian Ministry of Education and Science; CERN; Chinese Academy of Sciences; Colombian Funding Agency (COLCIENCIAS); Croatian Ministry of Science, Education and Sport; Research Promotion Foundation, Cyprus; Secretariat for Higher Education, Science, Technology and Innovation, Ecuador; Ministry of Education and Research, Estonian Research Council [IUT23-4, IUT23-6]; European Regional Development Fund, Estonia; Academy of Finland, Finnish Ministry of Education and Culture; Helsinki Institute of Physics; Institut National de Physique Nucleaire et de Physique des Particules/CNRS; Commissariat a l'Energie Atomique et aux Energies Alternatives/CEA, France; Bundesministerium fur Bildung und Forschung; Deutsche Forschungsgemeinschaft; Helmholtz-Gemeinschaft Deutscher Forschungszentren, Germany; General Secretariat for Research and Technology, Greece; National Scientific Research Foundation; National Innovation Office, Hungary; Department of Atomic Energy; Department of Science and Technology, India; Institute for Studies in Theoretical Physics and Mathematics, Iran; Science Foundation, Ireland; Istituto Nazionale di Fisica Nucleare, Italy; Ministry of Science, ICT and Future Planning; National Research Foundation (NRF), Republic of Korea; Lithuanian Academy of Sciences; Ministry of Education; University of Malaya (Malaysia); BUAP; CINVESTAV; CONACYT; LNS; SEP; UASLP-FAI; Ministry of Business, Innovation and Employment, New Zealand; Pakistan Atomic Energy Commission; Ministry of Science and Higher Education; National Science Centre, Poland; Fundacao para a Ciencia e a Tecnologia, Portugal; JINR, Dubna; Ministry of Education and Science of the Russian Federation; Federal Agency of Atomic Energy of the Russian Federation; Russian Academy of Sciences; Russian Foundation for Basic Research; Ministry of Education, Science and Technological Development of Serbia; Secretaria de Estado de Investigacion, Desarrollo e Innovacion and Programa Consolider-Ingenio, Spain; ETH Board; ETH Zurich; PSI; SNF; UniZH; Canton Zurich; SER; Ministry of Science and Technology, Taipei; Thailand Center of Excellence in Physics; Institute for the Promotion of Teaching Science and Technology of Thailand; Special Task Force for Activating Research; National Science and Technology Development Agency of Thailand; Scientific and Technical Research Council of Turkey; Turkish Atomic Energy Authority; National Academy of Sciences of Ukraine; State Fund for Fundamental Researches, Ukraine; Science and Technology Facilities Council, United Kingdom; U.S. Department of Energy; U.S. National Science Foundation; Marie-Curie program; European Research Council and EPLANET (European Union); Leventis Foundation; A. P. Sloan Foundation; Alexander von Humboldt Foundation; Belgian Federal Science Policy Office; Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture (FRIA-Belgium); Agentschap voor Innovatie door Wetenschap en Technologie (IWT-Belgium); Ministry of Education, Youth and Sports (MEYS) of Czech Republic; Council of Science and Industrial Research, India; HOMING PLUS program of Foundation for Polish Science; European Union, Regional Development Fund; Mobility Plus program of Ministry of Science and Higher Education; OPUS program [2014/13/B/ST2/02543]; Sonata-bis of National Science Center (Poland) [DEC-2012/07/E/ST2/01406]; Thalis program; Aristeia program; EU-ESF; Greek NSRF; National Priorities Research Program by Qatar National Research Fund; Programa Clarin-COFUND del Principado de Asturias; Rachadapisek Sompot Fund; Chulalongkorn University; Chulalongkorn Academic into 2nd Century Project Advancement Project (Thailand); Welch Foundation [C-1845]; Austrian Science Fund; Ministry of Science and Technology; National Natural Science Foundation of China; Croatian Science Foundation FX We congratulate our colleagues in the CERN accelerator departments for the excellent performance of the LHC and thank the technical and administrative staffs at CERN and at other CMS institutes for their contributions to the success of the CMS effort. In addition, we gratefully acknowledge the computing centers and personnel of the Worldwide LHC Computing Grid for delivering so effectively the computing infrastructure essential to our analyses.; Finally, we acknowledge the enduring support for the construction and operation of the LHC and the CMS detector provided by the following funding agencies: the Austrian Federal Ministry of Science, Research and Economy and the Austrian Science Fund; the Belgian Fonds de la Recherche Scientifique, and Fonds voor Wetenschappelijk Onderzoek; the Brazilian Funding Agencies (CNPq, CAPES, FAPERJ, and FAPESP); the Bulgarian Ministry of Education and Science; CERN; the Chinese Academy of Sciences, Ministry of Science and Technology, and National Natural Science Foundation of China; the Colombian Funding Agency (COLCIENCIAS); the Croatian Ministry of Science, Education and Sport, and the Croatian Science Foundation; the Research Promotion Foundation, Cyprus; the Secretariat for Higher Education, Science, Technology and Innovation, Ecuador; the Ministry of Education and Research, Estonian Research Council via IUT23-4 and IUT23-6 and European Regional Development Fund, Estonia; the Academy of Finland, Finnish Ministry of Education and Culture, and Helsinki Institute of Physics; the Institut National de Physique Nucleaire et de Physique des Particules/CNRS, and Commissariat a l'Energie Atomique et aux Energies Alternatives/CEA, France; the Bundesministerium fur Bildung und Forschung, Deutsche Forschungsgemeinschaft, and Helmholtz-Gemeinschaft Deutscher Forschungszentren, Germany; the General Secretariat for Research and Technology, Greece; the National Scientific Research Foundation, and National Innovation Office, Hungary; the Department of Atomic Energy and the Department of Science and Technology, India; the Institute for Studies in Theoretical Physics and Mathematics, Iran; the Science Foundation, Ireland; the Istituto Nazionale di Fisica Nucleare, Italy; the Ministry of Science, ICT and Future Planning, and National Research Foundation (NRF), Republic of Korea; the Lithuanian Academy of Sciences; the Ministry of Education, and University of Malaya (Malaysia); the Mexican Funding Agencies (BUAP, CINVESTAV, CONACYT, LNS, SEP, and UASLP-FAI); the Ministry of Business, Innovation and Employment, New Zealand; the Pakistan Atomic Energy Commission; the Ministry of Science and Higher Education and the National Science Centre, Poland; the Fundacao para a Ciencia e a Tecnologia, Portugal; JINR, Dubna; the Ministry of Education and Science of the Russian Federation, the Federal Agency of Atomic Energy of the Russian Federation, Russian Academy of Sciences, and the Russian Foundation for Basic Research; the Ministry of Education, Science and Technological Development of Serbia; the Secretaria de Estado de Investigacion, Desarrollo e Innovacion and Programa Consolider-Ingenio 2010, Spain; the Swiss Funding Agencies (ETH Board, ETH Zurich, PSI, SNF, UniZH, Canton Zurich, and SER); the Ministry of Science and Technology, Taipei; the Thailand Center of Excellence in Physics, the Institute for the Promotion of Teaching Science and Technology of Thailand, Special Task Force for Activating Research and the National Science and Technology Development Agency of Thailand; the Scientific and Technical Research Council of Turkey, and Turkish Atomic Energy Authority; the National Academy of Sciences of Ukraine, and State Fund for Fundamental Researches, Ukraine; the Science and Technology Facilities Council, United Kingdom; the U.S. Department of Energy and the U.S. National Science Foundation. Individuals have received support from the Marie-Curie program and the European Research Council and EPLANET (European Union); the Leventis Foundation; the A. P.; Sloan Foundation; the Alexander von Humboldt Foundation; the Belgian Federal Science Policy Office; the Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture (FRIA-Belgium); the Agentschap voor Innovatie door Wetenschap en Technologie (IWT-Belgium); the Ministry of Education, Youth and Sports (MEYS) of the Czech Republic; the Council of Science and Industrial Research, India; the HOMING PLUS program of the Foundation for Polish Science, cofinanced from European Union, Regional Development Fund, the Mobility Plus program of the Ministry of Science and Higher Education, the OPUS program Contract No. 2014/13/B/ST2/02543 and Contract No. Sonata-bis DEC-2012/07/E/ST2/01406 of the National Science Center (Poland); the Thalis and Aristeia programs cofinanced by EU-ESF and the Greek NSRF; the National Priorities Research Program by Qatar National Research Fund; the Programa Clarin-COFUND del Principado de Asturias; the Rachadapisek Sompot Fund for Postdoctoral Fellowship, Chulalongkorn University and the Chulalongkorn Academic into Its 2nd Century Project Advancement Project (Thailand); and the Welch Foundation, Contract No. C-1845. NR 79 TC 0 Z9 0 U1 38 U2 38 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD DEC 29 PY 2016 VL 94 IS 11 AR 112009 DI 10.1103/PhysRevD.94.112009 PG 43 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EG4LU UT WOS:000391016600002 ER PT J AU Moult, I Necib, L Thaler, J AF Moult, Ian Necib, Lina Thaler, Jesse TI New angles on energy correlation functions SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Jets; QCD Phenomenology ID PARTICLE MULTIPLICITY RATIOS; EVENT SHAPE DISTRIBUTIONS; E+E-ANNIHILATION; JET SUBSTRUCTURE; QUARK JETS; AVERAGE MULTIPLICITIES; QCD; GLUON; MOMENTS; FACTORIZATION AB Jet substructure observables, designed to identify specific features within jets, play an essential role at the Large Hadron Collider (LHC), both for searching for signals beyond the Standard Model and for testing QCD in extreme phase space regions. In this paper, we systematically study the structure of infrared and collinear safe substructure observables, defining a generalization of the energy correlation functions to probe n-particle correlations within a jet. These generalized correlators provide a flexible basis for constructing new substructure observables optimized for specific purposes. Focusing on three major targets of the jet substructure community boosted top tagging, boosted W/Z/H tagging, and quark/gluon discrimination - we use power-counting techniques to identify three new series of powerful discriminants: M-i, N-i, and U-i. The Mi series is designed for use on groomed jets, providing a novel example of observables with improved discrimination power after the removal of soft radiation. The N-i series behave parametrically like the N-subjettiness ratio observables, but are defined without respect to subjet axes, exhibiting improved behavior in the unresolved limit. Finally, the U-i series improves quark/gluon discrimination by using higher-point correlators to simultaneously probe multiple emissions within a jet. Taken together, these observables broaden the scope for jet substructure studies at the LHC. C1 [Moult, Ian] Univ Calif Berkeley, Berkeley Ctr Theoret Phys, Berkeley, CA 94720 USA. [Moult, Ian] Lawrence Berkeley Natl Lab, Theoret Phys Grp, Berkeley, CA 94720 USA. [Moult, Ian; Necib, Lina; Thaler, Jesse] MIT, Ctr Theoret Phys, Cambridge, MA 02139 USA. RP Moult, I (reprint author), Univ Calif Berkeley, Berkeley Ctr Theoret Phys, Berkeley, CA 94720 USA.; Moult, I (reprint author), Lawrence Berkeley Natl Lab, Theoret Phys Grp, Berkeley, CA 94720 USA.; Moult, I (reprint author), MIT, Ctr Theoret Phys, Cambridge, MA 02139 USA. EM ianmoult@lbl.gov; lnecib@mit.edu; jthaler@mit.edu FU U.S. Department of Energy (DOE) [DE-SC0011090]; DOE [DE-SC-00012567, DE-SC0015476]; Sloan Research Fellowship from the Alfred P. Sloan Foundation; National Science Foundation [PHY-1066293] FX We thank Philip Harris, Andrew Larkoski, Simone Marzani, Ben Nachmann, Sid Narayanan, Duff Neill, Sal Rappoccio, and Nhan Tran for helpful discussions, and we thank Matteo Cacciari, Gavin Salam, and Gregory Soyez for help developing the EnergyCorrelator FASTJET CONTRIB. IM is supported by the U.S. Department of Energy (DOE) under cooperative research agreement DE-SC0011090. The work of LN and JT is supported by the DOE under grant contract numbers DE-SC-00012567 and DE-SC0015476. JT is also supported by a Sloan Research Fellowship from the Alfred P. Sloan Foundation. This work was performed in part at the Aspen Center for Physics, which is supported by National Science Foundation grant PHY-1066293. NR 212 TC 3 Z9 3 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD DEC 29 PY 2016 IS 12 AR 153 DI 10.1007/JHEP12(2016)153 PG 72 WC Physics, Particles & Fields SC Physics GA EG9QR UT WOS:000391394900008 ER PT J AU Chaka, AM AF Chaka, Anne M. TI Ab Initio Thermodynamics and the Relationship between Octahedral Distortion, Lattice Structure, and Proton Substitution Defects in Malachite/Rosasite Group Endmember Pokrovskite Mg2CO3(OH)(2) SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID JANAF THERMOCHEMICAL TABLES; ROSASITE GROUP; INFRARED-SPECTROSCOPY; CRYSTAL-STRUCTURE; 3RD EDITION; MINERALS; GLAUKOSPHAERITE; CHUKANOVITE; PHASE; FE-2(CO3)(OH)(2) AB Divalent metal hydroxycarbonates with M2CO3(OH)(2), stoichiometry are widely used in industry and are abundant in nature as the malachite/rosasite group of minerals. Essential to their performance as catalytic precursors and in nanoelectronics, these materials and minerals exhibit a high degree of cation ordering in mixed metal systems due to differences in distortion of the octahedral metal sites. Density-functional theory (DFT) calculations on pokrovskite Mg2CO3(OH)(2) in the rosasite structure and Mg analogues of monoclinic and orthorhombic forms of malachite determine that the octahedral sites are innately distorted, and that d(9) Cu(II) Jahn-Teller distortion accommodates this distortion rather than causes it, leading to the significant preference of Cu for the type I octahedral sites. This distortion also leads to a high propensity for formation of cation vacancies charge balanced by proton substitution. Ab initio thermodynamics is used to determine that there are conditions under which proton substitution defects are slightly more stable than the stoichiometric structure, consistent with the widespread observation of such defects in pokrovskite in nature. Pokrovskite itself is most likely to form under CO2-rich/low water conditions, particularly those utilizing supercritical CO2 for carbon sequestration and is sufficiently thermodynamically stable to trap CO2 under geological conditions. Low temperature and high water concentration promotes the formation of proton substitution defects, which has implications for synthesis of any material where octahedral strain may be relieved by proton substitution defects. C1 [Chaka, Anne M.] Pacific Northwest Natl Lab, POB 999,MS K8-96, Richland, WA 99352 USA. RP Chaka, AM (reprint author), Pacific Northwest Natl Lab, POB 999,MS K8-96, Richland, WA 99352 USA. EM anne.chaka@pnnl.gov FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences, Geosciences Research Program; U.S. Department of Energy's Office of Biological and Environmental Research at Pacific Northwest National Laboratory (PNNL) FX This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences, the Geosciences Research Program. This research was performed using the computing facilities at EMSL, a national scientific user facility sponsored by the U.S. Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL), and PNNL Institutional Computing. PNNL is a multiprogram national laboratory operated for DOE by Battelle. NR 55 TC 0 Z9 0 U1 8 U2 8 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1089-5639 J9 J PHYS CHEM A JI J. Phys. Chem. A PD DEC 29 PY 2016 VL 120 IS 51 BP 10181 EP 10195 DI 10.1021/acs.jpca.6b11969 PG 15 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EG6MI UT WOS:000391160200013 PM 27983854 ER PT J AU Atta-Fynn, R Bylaska, EJ de Jong, WA AF Atta-Fynn, Raymond Bylaska, Eric J. de Jong, Wibe A. TI Strengthening of the Coordination Shell by Counter Ions in Aqueous Th4+ Solutions SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID HYDROGEN-BOND DYNAMICS; MOLECULAR-DYNAMICS; LIQUID WATER; DENSITY FUNCTIONALS; HYDRATION STRUCTURE; SIMULATIONS; THORIUM(IV); TH(IV); SPECTROSCOPY; APPROXIMATION AB The presence of counterions in solutions containing highly charged metal cations can trigger processes such as ion-pair formation, hydrogen bond breakages and subsequent re-formation, and ligand exchanges. In this work, it is shown how halide (Cl-, Br-) and perchlorate (ClO4-) anions affect the strength of the primary solvent coordination shells around Th4+ using explicit-solvent and finite-temperature ab initio molecular dynamics modeling methods. The 9-fold solvent geometry was found to be the most stable hydration structure in each aqueous solution. Relative to the dilute aqueous solution, the presence of the counterions did not significantly alter the geometry of the primary hydration shell. However, the free energy analyses indicated that the 10-fold hydrated states were thermodynamically accessible in dilute and bromide aqueous solutions within 1 kcal/mol. Analysis of the results showed that the hydrogen bond lifetimes were longer and solvent exchange energy barriers were larger in solutions with counterions in comparison with the solution with no counterions. This implies that the presence of the counterions induces a strengthening of the Th4+ hydration shell. C1 [Atta-Fynn, Raymond] Univ Texas Arlington, Dept Phys, Arlington, TX 76006 USA. [Bylaska, Eric J.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [de Jong, Wibe A.] Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. RP Atta-Fynn, R (reprint author), Univ Texas Arlington, Dept Phys, Arlington, TX 76006 USA.; Bylaska, EJ (reprint author), Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.; de Jong, WA (reprint author), Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. EM attafynn@uta.edu; eric.bylaska@pnnl.gov; WAdeJong@lbl.gov RI Atta-Fynn, Raymond/G-1526-2016 OI Atta-Fynn, Raymond/0000-0002-1389-9540 FU U.S. Department of Energy's Office of Biological and Environmental Research; DOE Office of Science User Facility [DE-AC05-00OR22725]; Heavy Element Chemistry program of the BES Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy; EMSL; BES Geosciences program FX This research was performed using the Molecular Science Computing Capability in the William R. Wiley Environmental Molecular Science Laboratory (EMSL), a national scientific user facility sponsored by the U.S. Department of Energy's Office of Biological and Environmental Research and located at the Pacific Northwest National Laboratory, operated for the Department of Energy by Battelle. This research also used the resources of the Texas Advanced Computing Center (www.tacc.utexas.edu). Some of the calculations were performed using the Oak Ridge Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC05-00OR22725. An award of computer time was provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. This work was supported by the Heavy Element Chemistry program of the BES Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. We thank Drs. Henry Moll, Ingmar Grenthe, and Melissa Denecke for providing the experimental EXAFS data for Th4+ in 1.5 M HClO4 solution. We also thank EMSL and the BES Geosciences program for additional support in the development of ab initio dynamics and free energy methods used in this study. NR 39 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1089-5639 J9 J PHYS CHEM A JI J. Phys. Chem. A PD DEC 29 PY 2016 VL 120 IS 51 BP 10216 EP 10222 DI 10.1021/acs.jpca.6b09878 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EG6MI UT WOS:000391160200016 PM 27977185 ER PT J AU Peng, C Calvin, JA Pavosevic, F Zhang, JM Valeev, EF AF Peng, Chong Calvin, Justus A. Pavosevic, Fabijan Zhang, Jinmei Valeev, Edward F. TI Massively Parallel Implementation of Explicitly Correlated Coupled-Cluster Singles and Doubles Using TiledArray Framework SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID ELECTRON CORRELATION METHODS; TENSOR CONTRACTION ENGINE; DENSITY-FUNCTIONAL THEORY; CONFIGURATION-INTERACTION; MATRIX MULTIPLICATION; QUANTUM-CHEMISTRY; EFFICIENT REFORMULATION; PERTURBATION THEORIES; INTERACTION ENERGIES; CORRELATION CUSP AB A new distributed-memory massively parallel implementation of standard and explicitly correlated (F12) coupled-cluster singles and doubles (CCSD) with canonical O(N-6) computational complexity is described. The implementation is based on the TiledArray tensor framework. Novel features of the implementation include (a) all data greater than O(N) is distributed in memory and (b) the mixed use of density fitting and integral-driven formulations that optionally allows to avoid storage of tensors with three and four unoccupied indices. Excellent strong scaling is demonstrated on a multicore shared-memory computer, a commodity distributed-memory computer, and a national-scale super-computer. The performance on a shared-memory computer is competitive with the popular CCSD implementations in ORCA and Psi4. Moreover, the CCSD performance on a commodity-size cluster significantly improves on the state-of-the-art package NWChem. The large-scale parallel explicitly correlated coupled-cluster implementation makes routine accurate estimation of the coupled-cluster basis set limit for molecules with 20 or more atoms. Thus, it can provide valuable benchmarks for the merging reduced-scaling coupled-cluster approaches. The new implementation allowed us to revisit the basis set limit for the CCSD contribution to the binding energy of pi-stacked uracil dimer, a challenging paradigm of pi-stacking interactions from the S66 benchmark database. The revised value for the CCSD correlation binding energy obtained with the help of quadruple-zeta CCSD computations, -8.30 +/- 0.02 kcal/mol, is significantly different from the S66 reference value, -8.50 kcal/mol, as well as other CBS limit estimates in the recent literature. C1 [Peng, Chong; Calvin, Justus A.; Pavosevic, Fabijan; Zhang, Jinmei; Valeev, Edward F.] Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA. [Zhang, Jinmei] Lawrence Berkeley Natl Lab, Computat Res Div, One Cyclotron Rd, Berkeley, CA 94720 USA. RP Valeev, EF (reprint author), Virginia Tech, Dept Chem, Blacksburg, VA 24061 USA. EM valeev76@vt.edu OI Valeyev, Eduard/0000-0001-9923-6256 FU U.S. National Science Foundation [CHE-1362655, ACI-1450262]; Camille and Henry Dreyfus Foundation; Department of Energy Office of Science User Facility [DE-AC02-06CH11357] FX We would like to thank Dr. R. Harrison (Stony Brook) for his assistance with computing the exact Hartree-Fock energies for uracil dimer, and for the trailblazing development of MAD-World parallel runtime. We acknowledge the support by the U.S. National Science Foundation (Awards CHE-1362655 and ACI-1450262) and by the Camille and Henry Dreyfus Foundation. We acknowledge the computer time provided by the Innovative and Novel Computational Impact on Theory and Experiment program (Award "Dynamic and Adaptive Parallel Programming for Exascale Research"). This research used resources of the Argonne Leadership Computing Facility, which is a Department of Energy Office of Science User Facility supported under Contract DE-AC02-06CH11357. We also acknowledge Advanced Research Computing at Virginia Tech (www.arc.vt.edu for providing computational resources and technical support that have contributed to the results reported within this paper. NR 96 TC 0 Z9 0 U1 6 U2 6 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1089-5639 J9 J PHYS CHEM A JI J. Phys. Chem. A PD DEC 29 PY 2016 VL 120 IS 51 BP 10231 EP 10244 DI 10.1021/acs.jpca.6b10150 PG 14 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EG6MI UT WOS:000391160200018 PM 27966947 ER PT J AU Yanai, K Ishimura, K Nakayama, A Schmidt, MW Gordon, MS Hasegawa, J AF Yanai, Kazuma Ishimura, Kazuya Nakayama, Akira Schmidt, Michael W. Gordon, Mark S. Hasegawa, Jun-ya TI Electronic Polarization Effect of the Water Environment in Charge-Separated Donor-Acceptor Systems: An Effective Fragment Potential Model Study SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID PHOTOSYNTHETIC REACTION-CENTER; RHODOBACTER-SPHAEROIDES; EXCITED-STATES; INTERMOLECULAR INTERACTIONS; RHODOPSEUDOMONAS-VIRIDIS; AQUEOUS-SOLUTION; FORCE-FIELD; TIO2 FILMS; PROTEINS; ENERGY AB The electronic polarization (POL) of the surrounding environment plays a crucial role in the energetics of charge-separated systems. Here, the mechanism of POL in charge-separated systems is studied using a combined quantum mechanical and effective fragment potential (QM/EFP) method. In particular, the POL effect caused by charge separation (CS) is investigated at the atomic level by decomposition into the POL at each polarizability point. The relevance of the electric field generated by the CS is analyzed in detail. The model systems investigated are Na+-Cl- and guanine thymine solvated in water. The dominant part of the POL arises from solvent molecules close to the donor (D) and acceptor (A) units. At short D-A distances, the electric field shows both positive and negative interferences. The former case enhances the POL energy. At longer distances, the interference is weakened, and the local electric field determines the POL energy. C1 [Yanai, Kazuma; Nakayama, Akira; Hasegawa, Jun-ya] Hokkaido Univ, Inst Catalysis, Kita Ku, Kita 21 Nishi 10, Sapporo, Hokkaido 0010021, Japan. [Ishimura, Kazuya] Inst Mol Sci, Dept Theoret & Computat Mol Sci, 38 Nishigo Naka, Okazaki, Aichi 4448585, Japan. [Schmidt, Michael W.; Gordon, Mark S.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. [Schmidt, Michael W.; Gordon, Mark S.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. [Hasegawa, Jun-ya] JST CREST, 4-1-8 Honcho, Kawaguchi, Saitama 3320012, Japan. RP Hasegawa, J (reprint author), Hokkaido Univ, Inst Catalysis, Kita Ku, Kita 21 Nishi 10, Sapporo, Hokkaido 0010021, Japan. EM hasegawa@cat.hokudai.ac.jp RI Nakayama, Akira/A-4299-2012; OI Nakayama, Akira/0000-0002-7330-0317; Hasegawa, Jun-ya/0000-0002-9700-3309 FU JST-CREST; JSPS KAKENHI [15H05805, 16H00952, 15K06563, 16K00175]; FLAGSHIP2020 (priority study 5) program from MEXT; US Air Force Office of Scientific Research [FA9550-14-1-0306] FX This work was financially supported by JST-CREST, JSPS KAKENHI (Grant Number 15H05805, 16H00952, 15K06563, and 16K00175), and the FLAGSHIP2020 (priority study 5) program from MEXT. Part of the computations were carried out at RCCS (Okazaki, Japan), ACCMS (Kyoto University), and RIIT (Kyushu University). M.S.G. and M.W.S. acknowledge the support of the US Air Force Office of Scientific Research, Award No. FA9550-14-1-0306. NR 46 TC 0 Z9 0 U1 1 U2 1 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1089-5639 J9 J PHYS CHEM A JI J. Phys. Chem. A PD DEC 29 PY 2016 VL 120 IS 51 BP 10273 EP 10280 DI 10.1021/acs.jpca.6b10552 PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EG6MI UT WOS:000391160200022 PM 27966940 ER PT J AU Pelcher, KE Milleville, CC Wangoh, L Cho, J Sheng, A Chauhan, S Sfeir, MY Piper, LFJ Watson, DF Banerjee, S AF Pelcher, Kate E. Milleville, Christopher C. Wangoh, Linda Cho, Junsang Sheng, Aaron Chauhan, Saurabh Sfeir, Matthew Y. Piper, Louis F. J. Watson, David F. Banerjee, Sarbajit TI Programming Interfacial Energetic Offsets and Charge Transfer in beta-Pb0.33V2O5/Quantum-Dot Heterostructures: Tuning Valence-Band Edges to Overlap with Midgap States SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID SENSITIZED SOLAR-CELLS; CDSE QUANTUM DOTS; ELECTRON-TRANSFER; SEMICONDUCTOR NANOCRYSTALS; NANOSCALE HETEROSTRUCTURES; GAP STATES; NANOPARTICLES; ABSORPTION; TIO2; PHOTOVOLTAICS AB Semiconductor heterostructures for solar energy conversion interface light-harvesting semiconductor nanoparticles with wide-band-gap semiconductors that serve as charge acceptors. In such heterostructures, the kinetics of charge separation depend on the thermodynamic driving force, which is dictated by energetic offsets across the interface. A recently developed promising platform interfaces semiconductor quantum dots (QDs) with ternary vanadium oxides that have characteristic midgap states situated between the valence and conduction bands. In this work, we have prepared CdS/beta-Pb0.33V2O5 heterostructures by both linker-assisted assembly and surface precipitation and contrasted these materials with CdSe/beta-Pb0.33V2O5 heterostructures prepared by the same methods. Increased valence-band (VB) edge onsets in X-ray photoelectron spectra for CdS/beta-Pb0.33V2O5 heterostructures relative to CdSe/beta-Pb-0.33V2O5 heterostructures suggest a positive shift in the VB edge potential and, therefore, an increased driving force for the photoinduced transfer of holes to the midgap state of beta-Pb0.33V2O5. This approach facilitates a ca. 0.40 eV decrease in the thermodynamic barrier for hole injection from the VB edge of QDs suggesting an important design parameter. Transient absorption spectroscopy experiments provide direct evidence of hole transfer from photoexcited CdS QDs to the midgap states of beta-Pb0.33V2O5 NWs, along with electron transfer into the conduction band of the,beta-Pb0.33V2O5 NWs. Hole transfer is substantially faster and occurs at <1-ps time scales, whereas completion of electron transfer requires 5-30 ps depending on the nature of the interface. The differentiated time scales of electron and hole transfer, which are furthermore tunable as a function of the mode of attachment of QDs to NWs, provide a vital design tool for designing architectures for solar energy conversion. More generally, the approach developed here suggests that interfacing semiconductor QDs with transition metal oxide NWs exhibiting intercalative midgap states yields a versatile platform wherein the thermodynamics and kinetics of charge transfer can be systematically modulated to improve the efficiency of charge separation across interfaces. C1 [Pelcher, Kate E.; Cho, Junsang; Banerjee, Sarbajit] Texas A&M Univ, Dept Chem, College Stn, TX 77842 USA. [Pelcher, Kate E.; Cho, Junsang; Banerjee, Sarbajit] Texas A&M Univ, Dept Mat Sci & Engn, College Stn, TX 77842 USA. [Milleville, Christopher C.; Sheng, Aaron; Chauhan, Saurabh; Watson, David F.] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA. [Wangoh, Linda; Piper, Louis F. J.] Binghamton Univ, Dept Phys Appl Phys & Astron, Binghamton, NY 13902 USA. [Sfeir, Matthew Y.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Banerjee, S (reprint author), Texas A&M Univ, Dept Chem, College Stn, TX 77842 USA.; Banerjee, S (reprint author), Texas A&M Univ, Dept Mat Sci & Engn, College Stn, TX 77842 USA.; Watson, DF (reprint author), SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA.; Piper, LFJ (reprint author), Binghamton Univ, Dept Phys Appl Phys & Astron, Binghamton, NY 13902 USA. EM lpiper@binghamton.edu; dwatson3@buffalo.edu; banerjee@chem.tamu.edu FU Research Corporation for Science Advancement; National Science Foundation under NSF [1627197, 1626967, 1627583]; American Chemical Society Petroleum Research Fund (PRF) [52827-DNI10]; Center for Functional Nanomaterials, a U.S. DOE Office of Science Facility at Brookhaven National Laboratory [DE-SC0012704] FX We acknowledge initial support from the Research Corporation for Science Advancement through a Scialog Award. K.E.P., J.C., and S.B. acknowledge partial support from the National Science Foundation under NSF Grant 1627197. C.C.M., A.S., S.C., and D.F.W. acknowledge partial support from the National Science Foundation under NSF Grant 1626967. Acknowledgment is made to the Donors of the American Chemical Society Petroleum Research Fund (PRF#52827-DNI10) and the National Science Foundation under NSF Grant 1627583 for support of the research at Binghamton University. The authors thank Thomas O'Loughlin for assistance with Raman studies. This research used resources of the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under Contract DE-SC0012704. NR 37 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD DEC 29 PY 2016 VL 120 IS 51 BP 28992 EP 29001 DI 10.1021/acs.jpcc.6b10863 PG 10 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EG6MK UT WOS:000391160400011 ER PT J AU Kim, C Yu, YS Moyon, B Sirisopanaporn, C Richardson, TJ Cabana, J AF Kim, Chunjoong Yu, Young-Sang Moyon, Benjamin Sirisopanaporn, Chutchamon Richardson, Thomas J. Cabana, Jordi TI Visualization of the Phase Propagation within Carbon -Free Li4Ti5O12 Battery Electrodes SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID LITHIUM-ION BATTERIES; ELECTRICAL ENERGY-STORAGE; STATE-OF-CHARGE; SPINEL LI4+XTI5O12; INSERTION; CELLS; ABSORPTION; ANODE; SPECTROSCOPY; DIFFRACTION AB The electrochemical reactions occurring in batteries involve the transport of ions and electrons among the electrodes, the electrolyte, and the current collector. In Li-ion battery electrodes, this dual functionality is attained with porous composite electrode structures that contain electronically conductive additives. Recently, the ability to extensively cycle composite electrodes of Li4Ti5O12 without any conductive additives generated questions about how these structures operate, the answers to which could be used to design architectures with other materials that reduce the amount of additives that do not directly store energy. Here, the changes occurring in carbon-free Li4Ti5O12 electrodes during lithiation were studied by a combination of ex situ and operando optical microscopy and microbeam X-ray absorption spectroscopy (mu-XAS). The measurements provide visualizations of the percolation of lithiated domains through the thick (similar to 40-mu m) structure after a depth of discharge of only 1%, followed by a second wave of propagation starting with regions in closest contact with the current collector and progressing toward regions in contact with the bulk electrode. These results emphasize the interplay between the electronic and ionic conductivities of the phases involved in a battery reaction and the formation of the phases in localized areas in the electrode architecture. They provide new insights that could be used to refine the design of these architectures to minimize transport limitations while maximizing energy density. C1 [Kim, Chunjoong; Yu, Young-Sang; Cabana, Jordi] Univ Illinois, Dept Chem, Chicago, IL 60607 USA. [Kim, Chunjoong; Yu, Young-Sang; Moyon, Benjamin; Sirisopanaporn, Chutchamon; Richardson, Thomas J.; Cabana, Jordi] Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. RP Cabana, J (reprint author), Univ Illinois, Dept Chem, Chicago, IL 60607 USA.; Cabana, J (reprint author), Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. EM jcabana@uic.edu FU Energy Efficiency and Renewable Energy, Office of Vehicle Technologies, of the U.S. Department of Energy [DE-AC02-05CH11231]; NorthEast Center for Chemical Energy Storage, an Energy Frontier Research Center by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0012583] FX This work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies, of the U.S. Department of Energy under Contract DE-AC02-05CH11231. Y.-S.Y. was supported as part of the NorthEast Center for Chemical Energy Storage, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award DE-SC0012583. NR 56 TC 0 Z9 0 U1 18 U2 18 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD DEC 29 PY 2016 VL 120 IS 51 BP 29030 EP 29038 DI 10.1021/acs.jpcc.6b11459 PG 9 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EG6MK UT WOS:000391160400015 ER PT J AU Head, AR Tsyshevsky, R Trotochaud, L Yu, Y Kyhl, L Karslioglu, O Kuklja, MM Bluhm, H AF Head, Ashley R. Tsyshevsky, Roman Trotochaud, Lena Yu, Yi Kyhl, Line Karslioglu, Osman Kuklja, Maija M. Bluhm, Hendrik TI Adsorption of Dimethyl Methylphosphonate on MoO3: The Role of Oxygen Vacancies SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID RAY PHOTOELECTRON-SPECTROSCOPY; TEMPERATURE-PROGRAMMED DESORPTION; DENSITY-FUNCTIONAL THEORY; AGENT SIMULANT DMMP; AMBIENT-PRESSURE; MOLYBDENUM OXIDE; METAL-OXIDES; THIN-FILMS; THERMAL-DECOMPOSITION; ELECTRONIC-STRUCTURE AB Dimethyl methylphosphonate (DMMP) is a common chemical warfare agent simulant and is widely used in adsorption studies. To further increase the understanding of DMMP interactions with metal oxides, ambient pressure X-ray photoelectron spectroscopy was used to study the adsorption of DMMP on MoO3, including the effects of oxygen vacancies, surface hydroxyl groups, and adsorbed molecular water. Density functional theory calculations were used to aid in the interpretation of the APXPS results. An inherent lack of Lewis acid metal sites results in weak interactions of DMMP with MoO3. Adsorption is enhanced by the presence of oxygen vacancies, hydroxyl groups, and molecular water on the MoO3 surface, as measured by photoelectron spectroscopy. Computational results agree with these findings and suggest the formation of methanol through several possible pathways, but all require a proton transferred from a hydroxyl group on the surface. C1 [Head, Ashley R.; Trotochaud, Lena; Yu, Yi; Kyhl, Line; Karslioglu, Osman; Bluhm, Hendrik] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Tsyshevsky, Roman; Kuklja, Maija M.] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA. [Yu, Yi] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA. [Kyhl, Line] Univ Aarhus, iNANO, DK-8000 Aarhus C, Denmark. RP Bluhm, H (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.; Kuklja, MM (reprint author), Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA. EM mkukla@nsf.gov; hbluhm@lbl.gov OI Head, Ashley/0000-0001-8733-0165 FU Department of Defense [HDTRA11510005]; NSF XSEDE resources [DMR-130077]; DOE NERSC resources [DE-AC02-05CH11231]; Office of the Director of National Science Foundation; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; Danish Research Council for Independent Research and Innovation Fund Denmark FX This work was funded by the Department of Defense (Grant HDTRA11510005). R.T. and M.M.K acknowledge support from NSF XSEDE resources (Grant DMR-130077) and DOE NERSC resources (Contract DE-AC02-05CH11231) and computational resources at the Maryland Advanced Research Computing Center (MARCC). MMK is grateful to the Office of the Director of National Science Foundation for support under the Independent Research and Development program. Any appearance of findings, conclusions, or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of NSF. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. L.K. acknowledges support from the Danish Research Council for Independent Research and Innovation Fund Denmark (under the National Initiative for Advanced Graphene Coatings and Composites). NR 88 TC 0 Z9 0 U1 12 U2 12 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD DEC 29 PY 2016 VL 120 IS 51 BP 29077 EP 29088 DI 10.1021/acs.jpcc.6b07340 PG 12 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EG6MK UT WOS:000391160400021 ER PT J AU Hou, BY Kim, S Kim, T Park, C Bahn, CB Kim, J Hong, SB Lee, SY Kim, JH AF Hou, Binyang Kim, Seunghyun Kim, Taeho Park, Changyong Bahn, Chi Bum Kim, Jongjin Hong, Seungbum Lee, Su Yong Kim, Ji Hyun TI Orientation-Dependent Hydration Structures at Yttria-Stabilized Cubic Zirconia Surfaces SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID X-RAY REFLECTIVITY; NEUTRON-SCATTERING; WATER; SEGREGATION; ELECTROLYTE; INTERFACES; RESOLUTION; OXIDE; ZRO2; DEGRADATION AB Water interaction with surfaces is very important and plays key roles in many natural and technological processes. Because the experimental challenges that arise when studying the interaction water with specific crystalline surfaces, most studies on metal oxides have focused on powder samples, which averaged the interaction over different crystalline surfaces. As a result, studies on the crystal orientation-dependent interaction of water with metal oxides are rarely available in the literature. In this work, water adsorption at 8 mol % yttria-stabilized cubic single crystal zirconia (100) and (111) surfaces was studied in terms of interfacial hydration structures using high resolution X-ray reflectivity measurements. The interfacial electron density profiles derived from the structure factor analysis of the measured data show the existence of multiple layers of adsorbed water with additional peculiar metal adsorption near the oxide surfaces.Surface relaxation, depletion, and interaction between the adsorbed layers and bulk water are found to vary greatly between the two surfaces and are also different when compared to the previously studied (110) surface [Hou et al., Sci. Rep. 2016, 6, 27916]. The fractional ratio between chemisorbed and physisorbed water species were also quantitatively estimated, which turned out to vary dramatically from surface to surface. The result gives us a unique opportunity to reconsider the simplified 2:1 relation between chemisorption and physisorption, originally proposed by Morimoto et al. based on the adsorption isotherms of water on powder metal oxide samples. C1 [Hou, Binyang; Park, Changyong] Carnegie Inst Sci, Geophys Lab, High Pressure Collaborat Access Team, Argonne, IL 60439 USA. [Kim, Seunghyun; Kim, Taeho; Kim, Ji Hyun] Ulsan Natl Inst Sci & Technol, Sch Mech & Nucl Engn, Dept Nucl Sci & Engn, Ulsan 44919, South Korea. [Bahn, Chi Bum] Pusan Natl Univ, Sch Mech Engn, Busan 46241, South Korea. [Kim, Jongjin; Hong, Seungbum] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Hong, Seungbum] Korea Adv Inst Sci & Technol, Dept Mat Sci & Engn, Daejeon 34141, South Korea. [Lee, Su Yong] Pohang Accelerator Lab, Pohang 37673, South Korea. RP Hou, BY (reprint author), Carnegie Inst Sci, Geophys Lab, High Pressure Collaborat Access Team, Argonne, IL 60439 USA.; Kim, JH (reprint author), Ulsan Natl Inst Sci & Technol, Sch Mech & Nucl Engn, Dept Nucl Sci & Engn, Ulsan 44919, South Korea. EM hou.binyang@gmail.com; kimjh@unist.ac.kr RI Hong, Seungbum/B-7708-2009; Park, Changyong/A-8544-2008; OI Hong, Seungbum/0000-0002-2667-1983; Park, Changyong/0000-0002-3363-5788; Kim, Ji Hyun/0000-0002-3984-0686; Hou, Binyang/0000-0003-0535-7706 FU International Collaborative Energy Technology R&D Program of the Korea Institute of Energy Technology Evaluation and Planning (KETEP) from the Ministry of Trade Industry and Energy [20138530030010]; DOE-NNSA [DE-NA0001974]; DOE-BES [DE-FG02-99ER45775]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX This work was supported by the International Collaborative Energy Technology R&D Program (No. 20138530030010) of the Korea Institute of Energy Technology Evaluation and Planning (KETEP), granted from the Ministry of Trade Industry and Energy. B.H. and C.P. acknowledge support from the High Pressure Collaborative Access Team (HPCAT), supported by the DOE-NNSA under Award No. DE-NA0001974 and the DOE-BES under Award No. DE-FG02-99ER45775. The authors acknowledge the use of beamtime at beamlines 9C of the Pohang Light Source and 16-BM-D, 16-ID-D, and 33-BM-C of the Advanced Photon Source. The Advanced Photon Source is a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. The authors thank Drs. P. Chow and Y. Xiao, and Mr. C. Kenney-Benson at the HPCAT, Drs. E. Karapetrova and C.M. Schlepuetz at Sector 33 of the APS, and Dr. Y. Kim at beamline 9C of the PLS for their technical support. NR 43 TC 0 Z9 0 U1 3 U2 3 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD DEC 29 PY 2016 VL 120 IS 51 BP 29089 EP 29097 DI 10.1021/acs.jpcc.6b07550 PG 9 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EG6MK UT WOS:000391160400022 ER EF