FN Thomson Reuters Web of Science™ VR 1.0 PT S AU Wilbert, S Kleindiek, S Nouri, B Geuder, N Habte, A Schwandt, M Vignola, F AF Wilbert, Stefan Kleindiek, Stefan Nouri, Bijan Geuder, Norbert Habte, Aron Schwandt, Marko Vignola, Frank BE Rajpaul, V Richter, C TI Uncertainty of Rotating Shadowband Irradiometers and Si-Pyranometers Including the Spectral Irradiance Error SO SOLARPACES 2015: INTERNATIONAL CONFERENCE ON CONCENTRATING SOLAR POWER AND CHEMICAL ENERGY SYSTEMS SE AIP Conference Proceedings LA English DT Proceedings Paper CT 21st International Conference on Concentrating Solar Power and Chemical Energy Systems (SolarPACES) CY OCT 13-16, 2015 CL Cape Town, SOUTH AFRICA ID MODEL AB Concentrating solar power projects require accurate direct normal irradiance (DNI) data including uncertainty specifications for plant layout and cost calculations. Ground measured data are necessary to obtain the required level of accuracy and are often obtained with Rotating Shadowband Irradiometers (RSI) that use photodiode pyranometers and correction functions to account for systematic effects. The uncertainty of Si-pyranometers has been investigated, but so far basically empirical studies were published or decisive uncertainty influences had to be estimated based on experience in analytical studies. One of the most crucial estimated influences is the spectral irradiance error because Si-photodiode-pyranometers only detect visible and color infrared radiation and have a spectral response that varies strongly within this wavelength interval. Furthermore, analytic studies did not discuss the role of correction functions and the uncertainty introduced by imperfect shading. In order to further improve the bankability of RSI and Si-pyranometer data, a detailed uncertainty analysis following the Guide to the Expression of Uncertainty in Measurement (GUM) has been carried out. The study defines a method for the derivation of the spectral error and spectral uncertainties and presents quantitative values of the spectral and overall uncertainties. Data from the PSA station in southern Spain was selected for the analysis. Average standard uncertainties for corrected 10 min data of 2 % for global horizontal irradiance (GHI), and 2.9 % for DNI (for GHI and DNI over 300 W/m(2)) were found for the 2012 yearly dataset when separate GHI and DHI calibration constants were used. Also the uncertainty in 1 min resolution was analyzed. The effect of correction functions is significant. The uncertainties found in this study are consistent with results of previous empirical studies. C1 [Wilbert, Stefan; Kleindiek, Stefan; Nouri, Bijan] DLR, PSA, Inst Solar Res, Tabernas 04200, Spain. [Geuder, Norbert] CSP Serv, Friedrich Ebert Ufer 30, D-51143 Cologne, Germany. [Geuder, Norbert] Univ Appl Sci Stuttgart, Schellingstr 24, D-70147 Stuttgart, Germany. [Habte, Aron] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Schwandt, Marko] Suntrace, Brandstwiete 46, D-20457 Hamburg, Germany. [Vignola, Frank] Univ Oregon, Eugene, OR 97403 USA. RP Wilbert, S (reprint author), DLR, PSA, Inst Solar Res, Tabernas 04200, Spain. EM stefan.wilbert@dlr.de OI Wilbert, Stefan/0000-0003-3573-3004 NR 22 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1386-3 J9 AIP CONF PROC PY 2016 VL 1734 AR 150009 DI 10.1063/1.4949241 PG 11 WC Energy & Fuels; Physics, Applied SC Energy & Fuels; Physics GA BF1CY UT WOS:000380374600216 ER PT S AU Zanino, R Ho, CK Romano, D Savoldi, L AF Zanino, R. Ho, C. K. Romano, D. Savoldi, L. BE Rajpaul, V Richter, C TI Preliminary Discrete Element Modeling of a Falling Particle Curtain for CSP Central Tower Receivers SO SOLARPACES 2015: INTERNATIONAL CONFERENCE ON CONCENTRATING SOLAR POWER AND CHEMICAL ENERGY SYSTEMS SE AIP Conference Proceedings LA English DT Proceedings Paper CT 21st International Conference on Concentrating Solar Power and Chemical Energy Systems (SolarPACES) CY OCT 13-16, 2015 CL Cape Town, SOUTH AFRICA AB Current methods used to simulate the curtain thickness in a falling particle receiver lead to a poor agreement with the experiments. Here the Discrete Element Method (DEM) is proposed to address the problem, including both the top hopper and the interactions between particles in the model. Some first promising results are presented, showing an acceptable agreement between simulation and experiment for an ad-hoc set of input parameters. A sensitivity study provides a first assessment of the effects of the main input parameters of the model (boundary conditions at the release, particle Young's modulus, restitution coefficients and effective particle diameter) on the predicted curtain thickness. C1 [Zanino, R.; Romano, D.; Savoldi, L.] Politecn Torino, Dipartimento Energia, Cso Duca Abruzzi 24, I-10129 Turin, Italy. [Ho, C. K.] Sandia Natl Labs, Solar Technol Dept, POB 5800, Albuquerque, NM 87185 USA. RP Zanino, R (reprint author), Politecn Torino, Dipartimento Energia, Cso Duca Abruzzi 24, I-10129 Turin, Italy. EM roberto.zanino@polito.it NR 6 TC 0 Z9 0 U1 1 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1386-3 J9 AIP CONF PROC PY 2016 VL 1734 AR 030039 DI 10.1063/1.4949091 PG 6 WC Energy & Fuels; Physics, Applied SC Energy & Fuels; Physics GA BF1CY UT WOS:000380374600067 ER PT J AU Alexander, JM Bell, DM Imre, D Kleiber, PD Grassian, VH Zelenyuk, A AF Alexander, J. M. Bell, D. M. Imre, D. Kleiber, P. D. Grassian, V. H. Zelenyuk, A. TI Measurement of size-dependent dynamic shape factors of quartz particles in two flow regimes SO AEROSOL SCIENCE AND TECHNOLOGY LA English DT Article ID MINERAL DUST AEROSOL; SCATTERING; SPHEROIDS; MOBILITY AB Understanding and modeling the behavior of quartz dust particles, commonly found in the atmosphere, requires knowledge of many relevant particle properties, including particle shape. This study uses a single particle mass spectrometer, a differential mobility analyzer, and an aerosol particle mass analyzer to measure quartz aerosol particles mobility (d(m)), vacuum aerodynamic, and volume equivalent diameters, mass, composition, effective density, and dynamic shape factor as a function of particle size, in both the free molecular and transition flow regimes. The results clearly demonstrate that dynamic shape factors can vary significantly as a function of particle size. For the quartz samples studied here, the dynamic shape factors increase with size, indicating that larger particles are significantly more aspherical than smaller particles. In addition, dynamic shape factors measured in the free-molecular (chi(v)) and transition (chi(t)) flow regimes can be significantly different, and these differences vary with the size of the quartz particles. For quartz, chi(v) of small (d(m) < 200 nm) particles is 1.25, while chi(v) of larger particles (d(m) similar to 440 nm) is 1.6, with a continuously increasing trend with particle size. In contrast, chi(t) of small particles starts at 1.1 increasing slowly to 1.34 for 550 nm diameter particles. The multidimensional particle characterization approach used here goes beyond determination of average properties for each size, to provide additional information about how the particle dynamic shape factor may vary even for particles with the same mass and volume equivalent diameter. C1 [Alexander, J. M.; Kleiber, P. D.] Univ Iowa, Dept Phys & Astron, Iowa City, IA 52242 USA. [Bell, D. M.; Zelenyuk, A.] Pacific Northwest Natl Lab, Richland, WA 99354 USA. [Imre, D.] Imre Consulting, Richland, WA USA. [Grassian, V. H.] Univ Iowa, Dept Chem, Iowa City, IA USA. RP Kleiber, PD (reprint author), Univ Iowa, Dept Phys & Astron, Iowa City, IA 52242 USA.; Zelenyuk, A (reprint author), Pacific Northwest Natl Lab, Richland, WA 99354 USA. EM paul-kleiber@uiowa.edu FU National Science Foundation [ATC1439045]; US Department of Energy, Office of Science, Office of Basic Energy Sciences (BES), Division of Chemical Sciences, Geosciences Biosciences; Office of Biological and Environmental Research FX This work was funded in part by the National Science Foundation under Grant ATC1439045 (J.A., P.K., and V.G.). Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the view of the National Science Foundation. Work by A.Z. and the development of the advanced single particle analysis methods (A.Z.) were supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences (BES), Division of Chemical Sciences, Geosciences & Biosciences. The research was performed using EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. NR 24 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 0278-6826 EI 1521-7388 J9 AEROSOL SCI TECH JI Aerosol Sci. Technol. PY 2016 VL 50 IS 8 BP 870 EP 879 DI 10.1080/02786826.2016.1200006 PG 10 WC Engineering, Chemical; Engineering, Mechanical; Environmental Sciences; Meteorology & Atmospheric Sciences SC Engineering; Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA DR0VQ UT WOS:000379625400011 ER PT J AU Zhou, CLE AF Zhou, Carol L. Ecale TI S2M: A Stochastic Simulation Model of Poliovirus Genetic State Transition SO BIOINFORMATICS AND BIOLOGY INSIGHTS LA English DT Article DE picornavirus; replication; recombination; modeling; simulation; genome evolution; genetic state transition; Sabin; Mahoney ID MUTATION-RATES; VIRUS EVOLUTION; RNA VIRUSES; REPLICATION; CELLS; RECOMBINATION; ROBUSTNESS; STRAIN AB Modeling the molecular mechanisms that govern genetic variation can be useful in understanding the dynamics that drive genetic state transition in quasispecies viruses. For example, there is considerable interest in understanding how the relatively benign vaccine strains of poliovirus eventually revert to forms that confer neurovirulence and cause disease (ie, vaccine-derived poliovirus). This report describes a stochastic simulation model, S2M, which can be used to generate hypothetical outcomes based on known mechanisms of genetic diversity. S2M begins with predefined genotypes based on the Sabin-1 and Mahoney wild-type sequences, constructs a set of independent cell-based populations, and performs in-cell replication and cell-to-cell infection cycles while quantifying genetic changes that track the transition from Sabin-1 toward Mahoney. Realism is incorporated into the model by assigning defaults for variables that constrain mechanisms of genetic variability based roughly on metrics reported in the literature, yet these values can be modified at the command line in order to generate hypothetical outcomes driven by these parameters. To demonstrate the utility of S2M, simulations were performed to examine the effects of the rates of replication error and recombination and the presence or absence of defective interfering particles, upon reaching the end states of Mahoney resemblance (semblance of a vaccine-derived state), neurovirulence, genome fitness, and cloud diversity. Simulations provide insight into how modeled biological features may drive hypothetical outcomes, independently or in combination, in ways that are not always intuitively obvious. C1 [Zhou, Carol L. Ecale] Lawrence Livermore Natl Lab, Computat Applicat & Res Dept, Livermore, CA USA. RP Zhou, CLE (reprint author), Lawrence Livermore Natl Lab, Computat Applicat & Res Dept, Livermore, CA USA. EM zhou4@llnl.gov NR 34 TC 0 Z9 0 U1 0 U2 0 PU LIBERTAS ACAD PI AUCKLAND PA PO BOX 300-874, ALBANY 0752, AUCKLAND, 00000, NEW ZEALAND SN 1177-9322 J9 BIOINFORM BIOL INSIG JI Bioinform. Biol. Insights PY 2016 VL 10 BP 81 EP 95 DI 10.4137/BBI.S38194 PG 15 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA DR8NW UT WOS:000380155600003 ER PT J AU Lai, Y Veser, G AF Lai, Yungchieh Veser, Gotz TI The nature of the selective species in Fe-HZSM-5 for non-oxidative methane dehydroaromatization SO CATALYSIS SCIENCE & TECHNOLOGY LA English DT Article ID FE-ZSM-5 CATALYSTS; ZSM-5 ZEOLITES; MO/HZSM-5 CATALYSTS; MO/ZSM-5 CATALYSTS; HZSM-5 ZEOLITE; ACID SITES; CONVERSION; BENZENE; AROMATIZATION; REDUCTION AB Conversion of natural gas to aromatics via non-oxidative dehydroaromatization (DHA) is a promising route to replace oil with a cheap and abundant domestic resource as feed-stock for the petrochemical industry. However, the reaction is still lacking a suitable catalyst system to-date. We present results from a study into the nature of the active species in Fe-containing HZSM-5 catalysts through the preparation of Fe-HZSM-5 via three different synthetic approaches: isomorphous substitution, wet ion exchange, and core-shell synthesis. By carefully investigating the impact of the preparation methods on the distribution of Fe species, and studying the catalytic performance of the resulting materials in methane DHA, we show that coking is reduced with increasing Fe dispersion and that highly (atomically) dispersed Fe2+ inside the zeolite micropores constitutes the selective species for DHA. However, the presence of Bronsted acid sites in the zeolite micropores results in continued coke formation due to secondary reactions of the aromatic product. Further optimization of the catalyst hence requires careful adjustment of this acidity. C1 [Lai, Yungchieh; Veser, Gotz] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. [Lai, Yungchieh; Veser, Gotz] Univ Pittsburgh, Swanson Sch Engn, Dept Chem Engn, Pittsburgh, PA 15260 USA. RP Veser, G (reprint author), US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA.; Veser, G (reprint author), Univ Pittsburgh, Swanson Sch Engn, Dept Chem Engn, Pittsburgh, PA 15260 USA. EM gveser@pitt.edu FU R. K. Mellon graduate fellowship FX The authors would like to express their gratitude to Drs D. Shekhawat and V. Abdel-Sayed for their help and assistance with NH3-TPD analysis. Y. L. furthermore gratefully acknowledges support through a R. K. Mellon graduate fellowship. NR 47 TC 1 Z9 1 U1 18 U2 23 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2044-4753 EI 2044-4761 J9 CATAL SCI TECHNOL JI Catal. Sci. Technol. PY 2016 VL 6 IS 14 BP 5440 EP 5452 DI 10.1039/c5cy02258d PG 13 WC Chemistry, Physical SC Chemistry GA DQ8CZ UT WOS:000379438000020 ER PT J AU Mason, HE Begg, JD Maxwell, RS Kersting, AB Zavarin, M AF Mason, H. E. Begg, J. D. Maxwell, R. S. Kersting, A. B. Zavarin, M. TI A novel solid-state NMR method for the investigation of trivalent lanthanide sorption on amorphous silica at low surface loadings SO ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS LA English DT Article ID GAMMA-ALUMINA; MAGNETIC-SUSCEPTIBILITY; SPECTROSCOPY; TRLFS; FLUORESCENCE; RELAXATION; ACTINIDES; EU(III); CALCITE; EXAFS AB The modelling of radionuclide transport in the subsurface depends on a comprehensive understanding of their interactions with mineral surfaces. Spectroscopic techniques provide important insight into these processes directly, but at high concentrations are sometimes hindered by safety concerns and limited solubilities of many radionuclides, especially the actinides. Here we use Eu(III) as a surrogate for trivalent actinide species, and study Eu(III) sorption on the silica surface at pH 5 where sorption is fairly limited. We have applied a novel, surface selective solid-state nuclear magnetic resonance (NMR) technique to provide information about Eu binding at the silica surface at estimated surface loadings ranging from 0.1 to 3 nmol m(-2) (< 0.1% surface loading). The NMR results show that inner sphere Eu(III) complexes are evenly distributed across the silica surface at all concentrations, but that at the highest surface loadings there are indications that precipitates may form. These results illustrate that this NMR technique may be applied in solubility-limited systems to differentiate between adsorption and precipitation to better understand the interactions of radionuclides at solid surfaces. C1 [Mason, H. E.; Begg, J. D.; Maxwell, R. S.; Kersting, A. B.; Zavarin, M.] Lawrence Livermore Natl Lab, Glenn T Seaborg Inst, Phys & Life Sci Directorate, 7000 East Ave, Livermore, CA 94550 USA. RP Mason, HE (reprint author), Lawrence Livermore Natl Lab, Glenn T Seaborg Inst, Phys & Life Sci Directorate, 7000 East Ave, Livermore, CA 94550 USA. EM mason42@lnll.gov FU Subsurface Biogeochemical Research Program of the U.S. Department of Energy's Office of Biological and Environmental Research; LLNL [DE-AC52-07NA27344] FX We thank R. Lindvall for ICP-MS analyses. This work was supported by the Subsurface Biogeochemical Research Program of the U.S. Department of Energy's Office of Biological and Environmental Research. Prepared by LLNL under contract DE-AC52-07NA27344. NR 33 TC 0 Z9 0 U1 5 U2 6 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7887 EI 2050-7895 J9 ENVIRON SCI-PROC IMP JI Environ. Sci.-Process Impacts PY 2016 VL 18 IS 7 BP 802 EP 809 DI 10.1039/c6em00082g PG 8 WC Chemistry, Analytical; Environmental Sciences SC Chemistry; Environmental Sciences & Ecology GA DR5KE UT WOS:000379941100004 PM 27291345 ER PT J AU Elvidge, S Godinez, HC Angling, MJ AF Elvidge, Sean Godinez, Humberto C. Angling, Matthew J. TI Improved forecasting of thermospheric densities using multi-model ensembles SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID GENERAL-CIRCULATION MODEL; ASSIMILATION MODELS; CLIMATE FORECASTS; COMBINATION; WEATHER; RANGE; SKILL AB This paper presents the first known application of multi-model ensembles to the forecasting of the thermosphere. A multi-model ensemble (MME) is a method for combining different, independent models. The main advantage of using an MME is to reduce the effect of model errors and bias, since it is expected that the model errors will, at least partly, cancel. The MME, with its reduced uncertainties, can then be used as the initial conditions in a physics-based thermosphere model for forecasting. This should increase the forecast skill since a reduction in the errors of the initial conditions of a model generally increases model skill. In this paper the Thermosphere-Ionosphere Electrodynamic General Circulation Model (TIE-GCM), the US Naval Research Laboratory Mass Spectrometer and Incoherent Scatter radar Exosphere 2000 (NRLMSISE-00), and Global Ionosphere-Thermosphere Model (GITM) have been used to construct the MME. As well as comparisons between the MMEs and the "standard" runs of the model, the MME densities have been propagated forward in time using the TIE-GCM. It is shown that thermospheric forecasts of up to 6aEuro-h, using the MME, have a reduction in the root mean square error of greater than 60aEuro-%. The paper also highlights differences in model performance between times of solar minimum and maximum. C1 [Elvidge, Sean; Angling, Matthew J.] Univ Birmingham, Space Environm & Radio Engn Grp, Birmingham, W Midlands, England. [Godinez, Humberto C.] Los Alamos Natl Lab, Los Alamos, NM USA. RP Elvidge, S (reprint author), Univ Birmingham, Space Environm & Radio Engn Grp, Birmingham, W Midlands, England. EM s.elvidge@bham.ac.uk NR 41 TC 1 Z9 1 U1 0 U2 0 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1991-959X EI 1991-9603 J9 GEOSCI MODEL DEV JI Geosci. Model Dev. PY 2016 VL 9 IS 6 BP 2279 EP 2292 DI 10.5194/gmd-9-2279-2016 PG 14 WC Geosciences, Multidisciplinary SC Geology GA DQ7RB UT WOS:000379404000016 ER PT B AU Hu, RL Granderson, J Agogino, A AF Hu, R. Lily Granderson, Jessica Agogino, Alice GP ASME TI DETECTION OF CHILLER ENERGY EFFICIENCY FAULTS USING EXPECTATION MAXIMIZATION SO INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, 2015, VOL 1B LA English DT Proceedings Paper CT ASME International Design Engineering Technical Conferences and Computers and Information in Engineering Conference CY AUG 02-05, 2015 CL Boston, MA SP ASME, Design Engn Div, ASME, Comp & Informat Engn Div ID QUANTITATIVE MODEL; BUILDING SYSTEMS; PART II; DIAGNOSIS; PROGNOSTICS AB To detect degradation in energy efficiency of a chiller in a chiller plant, a multivariate Gaussian mixture model is applied. This classification technique was selected to take advantage of an expected correlation between measurable state variables and equipment and operation specifications and system control targets. The hidden variable is the faultiness of the chiller and can take on one of three possible states. The five observed variables correspond to sensor measurements that are typically available and monitored in commercially available chiller plants. The fault detection algorithm is trained on simulated data for the Molecular Foundry at the Lawrence Berkeley National Laboratory and tested on measured sensor data. The results show that detection of severe faults and no faults are relatively accurate, while detection of moderate faults is sometimes mistaken for severe faults. The computation needs are moderate enough for deployment and continuous energy monitoring. Future research outlines the next steps in regards to sensitivity analyses with alternate probability density functions. C1 [Hu, R. Lily; Agogino, Alice] Univ Calif Berkeley, Mech Engn, Berkeley, CA 94720 USA. [Granderson, Jessica] Lawrence Berkeley Natl Lab, Bldg Technol & Urban Syst, Berkeley, CA 94720 USA. RP Hu, RL (reprint author), Univ Calif Berkeley, Mech Engn, Berkeley, CA 94720 USA. EM lhu@berkeley.edu; jgranderson@lbl.gov; agogio@berkeley.edu NR 13 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5705-2 PY 2016 AR V01BT02A049 PG 11 WC Computer Science, Interdisciplinary Applications; Engineering, Industrial; Engineering, Mechanical SC Computer Science; Engineering GA BF0XZ UT WOS:000379883600049 ER PT B AU Yu, SF Wang, SY Lu, M Zuo, L AF Yu, Shifeng Wang, Shuyu Lu, Ming Zuo, Lei GP ASME TI A Novel Micro Heater Integrated on Flexible Polyimide Substrate with Fast Response and Uniform Temperature Distribution SO INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, 2015, VOL 4 LA English DT Proceedings Paper CT ASME International Design Engineering Technical Conferences and Computers and Information in Engineering Conference CY AUG 02-05, 2015 CL Boston, MA SP ASME, Design Engn Div, ASME, Comp & Informat Engn Div ID OPTIMIZATION; DESIGN AB This paper presents a novel micro heater prepared on polyimide thin film with fast response and ultra-uniform temperature distribution in the heating area. The transparent polyimide thin film was fabricated by spin-coating, baking and curing the liquid polyimide on the silicon wafer. A gold heater together with the vanadium oxide based thermistor was integrated on the polyimide thin film. Due to the low thermal conductivity of the polyimide thin film, the MEMS heater could reach high temperature with low power consumption and fast response time. FEA method was applied to optimize the shape of the gold heater to achieve uniform temperature distribution along the heating area. A copper island was also deposited on the back of the heater to improve the uniformity of the temperature distribution. The vanadium oxide based temperature sensor with a high temperature coefficient of resistivity as 2.4% was used for the temperature sensing. The temperature variation among the heating area is less than 0.2 degrees C C1 [Yu, Shifeng; Wang, Shuyu; Zuo, Lei] SUNY Stony Brook, Dept Mech Engn, Stony Brook, NY 11794 USA. [Lu, Ming] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Zuo, Lei] Virginia Tech, Dept Mech Engn, Blacksburg, VA 24061 USA. RP Zuo, L (reprint author), SUNY Stony Brook, Dept Mech Engn, Stony Brook, NY 11794 USA.; Zuo, L (reprint author), Virginia Tech, Dept Mech Engn, Blacksburg, VA 24061 USA. EM leizuo@vt.edu RI Zuo, Lei/B-3122-2017 NR 14 TC 0 Z9 0 U1 1 U2 1 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5711-3 PY 2016 AR V004T09A023 PG 7 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Industrial; Engineering, Mechanical; Nanoscience & Nanotechnology SC Science & Technology - Other Topics; Engineering GA BF0YD UT WOS:000379884000078 ER PT J AU Son, EJ Kim, JH Kim, K Park, CB AF Son, Eun Jin Kim, Jae Hong Kim, Kayoung Park, Chan Beum TI Quinone and its derivatives for energy harvesting and storage materials SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Review ID SENSITIZED SOLAR-CELLS; LITHIUM-ION BATTERIES; MUSSEL-INSPIRED POLYDOPAMINE; BIOCATALYZED ARTIFICIAL PHOTOSYNTHESIS; ELECTROACTIVE ORGANIC-MOLECULES; REDOX-FLOW BATTERIES; VISIBLE-LIGHT; THIN-FILMS; CHARGE-TRANSFER; ELECTRICAL-CONDUCTIVITY AB In nature, quinone plays a vital role in numerous electrochemical reactions for energy transduction and storage; such processes include respiration and photosynthesis. For example, fast proton-coupled electron transfer between primary and secondary quinones in green plants triggers the rapid charge separation of chlorophyll molecules, achieving unparalleled photosynthesis with near-unity quantum yield. In addition, quinone-rich polymers such as eumelanin and polydopamine show unique optical and electrical properties (e.g., strong broadband absorbance or a switching response to external stimuli), mostly arising from their chemically disordered structures. Understanding the unique features of quinone and its derivatives can provide solutions to the construction of bio-inspired systems for energy harvesting and conversion. This paper reviews recent advances in the design of quinone-functionalized hybrid materials based on quinone's redox, electrical, optical, and metal chelating/reducing properties to determine these materials' applications in energy-harvesting and -storage systems, such as artificial photosynthetic platforms, rechargeable batteries, pseudocapacitors, phototransistors, plasmonic light harvesting platforms, and dye-sensitized solar cells. C1 [Son, Eun Jin; Kim, Kayoung; Park, Chan Beum] Korea Adv Inst Sci & Technol, Dept Mat Sci & Engn, 335 Sci Rd, Daejeon 305701, South Korea. [Kim, Jae Hong] Lawrence Berkeley Natl Lab, Mol Foundry, 67 Cyclotron Rd, Berkeley, CA 94720 USA. RP Park, CB (reprint author), Korea Adv Inst Sci & Technol, Dept Mat Sci & Engn, 335 Sci Rd, Daejeon 305701, South Korea. EM parkcb@kaist.ac.kr RI Park, Chan Beum/C-1651-2011 FU National Research Foundation (NRF) via the Creative Research Initiative Center, Republic of Korea [NRF-2015 R1A3A2066191] FX We thank Dr Demetra Achilleos at the University of Cambridge for helpful discussions on quinone-functionalized pseudocapacitive materials. This study was supported by the National Research Foundation (NRF) via the Creative Research Initiative Center (NRF-2015 R1A3A2066191), Republic of Korea. NR 251 TC 2 Z9 2 U1 69 U2 103 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 29 BP 11179 EP 11202 DI 10.1039/c6ta03123d PG 24 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DR5TR UT WOS:000379965800002 ER PT S AU Bulgakova, NM Zhukov, VP Mirza, I Meshcheryakov, YP Tomastik, J Michalek, V Haderkag, O Fekete, L Rubenchik, AM Fedoruk, MP Mocek, T AF Bulgakova, Nadezhda M. Zhukov, Vladimir P. Mirza, Inam Meshcheryakov, Yuri P. Tomastik, Jan Michalek, Vaclav Haderkag, Ondrej Fekete, Ladislav Rubenchik, Alexander M. Fedoruk, Mikhail P. Mocek, Tomas BE Neuenschwander, B Roth, S Grigoropoulos, CP Makimura, T TI Ultrashort-pulse laser processing of transparent materials: Insight from numerical and semi-analytical models SO LASER APPLICATIONS IN MICROELECTRONIC AND OPTOELECTRONIC MANUFACTURING (LAMOM) XXI SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Laser Applications in Microelectronic and Optoelectronic Manufacturing XXI (LAMOM) CY FEB 15-18, 2016 CL San Francisco, CA SP SPIE, Okamoto Opt, Plymouth Grating Lab DE femtosecond laser irradiation; dielectrics; laser-induced modification; ablation threshold; modeling ID WRITTEN WAVE-GUIDES; FEMTOSECOND-LASER; FUSED-SILICA; INDUCED BREAKDOWN; OPTICAL-PROPERTIES; AMORPHOUS SIO2; DIELECTRICS; GLASS; DYNAMICS; FS AB Interaction of ultrashort laser pulses with transparent materials is a powerful technique of modification of material properties for various technological applications. The physics behind laser-induced modification phenomenon is rich and still far from complete understanding. We present an overview of our models developed to describe processes induced by ultrashort laser pulses inside and on the surface of bulk glass. The most sophisticated model consists of two parts. The first part solves Maxwell's equations supplemented by the rate and hydrodynamics equations for free electrons. The model resolves spatiotemporal dynamics of free-electron population and yields the absorbed energy map. The latter serves as an initial condition for thermoelastoplastic simulations of material redistribution. The simulations performed for a wide range of irradiation conditions have allowed to clarify timescales at which modification occurs after single laser pulses. Simulations of spectrum of laser light scattered by laser-generated plasma revealed considerable blueshifting which increases with pulse energy. To gain insight into temperature evolution of a glass material under the surface irradiation conditions, we employ a model based on the rate equation describing free electron generation coupled with the energy equations for electrons and lattice. Swift heating of electron and lattice subsystems to extremely high temperatures at fs timescale has been found at laser fluences exceeding the threshold fluence by 2-3 times that can result in efficient bremsstrahlung emission from the irradiation spot. The mechanisms of glass ablation with ultrashort laser pulses are discussed by comparing with the experimental data. Finally, a model is outlined, developed for multi-pulse irradiation regimes, which enables gaining insight into the roles of defects and heat accumulation. C1 [Bulgakova, Nadezhda M.; Mirza, Inam; Mocek, Tomas] ASCR, HiLASE Ctr, Inst Phys, Za Radnici 828, Dolni Brezany 25241, Czech Republic. [Bulgakova, Nadezhda M.] RAS, Inst Thermophys, SB, 1 Lavrentyev Ave, Novosibirsk 630090, Russia. [Zhukov, Vladimir P.; Fedoruk, Mikhail P.] RAS, Inst Computat Technol, SB, 6 Lavrentyev Ave, Novosibirsk 630090, Russia. [Zhukov, Vladimir P.] Novosibirsk State Tech Univ, 20 Karl Marx Ave, Novosibirsk 630073, Russia. [Meshcheryakov, Yuri P.] RAS, Design & Technol Branch Lavrentyev Inst Hydrodyna, SB, 29 Tereshkovoi Str, Novosibirsk 630090, Russia. [Tomastik, Jan; Michalek, Vaclav] ASCR, Inst Phys, Joint Lab Optic Palacky Univ & Inst Phys, 17 Listopadu 50a, Olomouc 77207, Czech Republic. [Haderkag, Ondrej] ASCR, Reg Ctr Adv Technol & Mat, Joint Lab Opt Palacky Univ & Inst Phys, 17 Listopadu 12, Olomouc 77146, Czech Republic. ASCR, Inst Phys, Na Slovance 1999-2, Prague 18221, Czech Republic. [Rubenchik, Alexander M.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Fedoruk, Mikhail P.] Novosibirsk State Univ, 2 Pirogova Str, Novosibirsk 630090, Russia. RP Bulgakova, NM (reprint author), ASCR, HiLASE Ctr, Inst Phys, Za Radnici 828, Dolni Brezany 25241, Czech Republic.; Bulgakova, NM (reprint author), RAS, Inst Thermophys, SB, 1 Lavrentyev Ave, Novosibirsk 630090, Russia. EM nadezhda.bulgakova@hilase.cz RI Mocek, Tomas/G-5344-2014; Fekete, Ladislav/F-7498-2011; Michalek, Vaclav/G-5956-2014 NR 77 TC 2 Z9 2 U1 2 U2 7 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-62841-970-2 J9 PROC SPIE PY 2016 VL 9735 AR UNSP 97350N DI 10.1117/12.2217585 PG 16 WC Engineering, Electrical & Electronic; Materials Science, Multidisciplinary; Optics; Physics, Applied SC Engineering; Materials Science; Optics; Physics GA BF0ZU UT WOS:000379995000014 ER PT J AU Xu, F Ma, HY Lei, SY Sun, J Chen, J Ge, BH Zhu, YM Sun, LT AF Xu, Feng Ma, Hongyu Lei, Shuangying Sun, Jun Chen, Jing Ge, Binghui Zhu, Yimei Sun, Litao TI In situ TEM visualization of superior nanomechanical flexibility of shear-exfoliated phosphorene SO NANOSCALE LA English DT Article ID LAYER BLACK PHOSPHORUS; TRANSITION-METAL DICHALCOGENIDES; LIQUID-PHASE EXFOLIATION; MECHANICAL-PROPERTIES; ELECTRONICS; OPTOELECTRONICS; TRANSPARENT; FABRICATION; NANOSHEETS; FILMS AB Recently discovered atomically thin black phosphorus (called phosphorene) holds great promise for applications in flexible nanoelectronic devices. Experimentally identifying and characterizing nanomechanical properties of phosphorene are challenging, but also potentially rewarding. This work combines for the first time in situ transmission electron microscopy (TEM) imaging and an in situ micro-manipulation system to directly visualize the nanomechanical behaviour of individual phosphorene nanoflakes. We demonstrate that the phosphorene nanoflakes can be easily bent, scrolled, and stretched, showing remarkable mechanical flexibility rather than fracturing. An out-of-plane plate-like bending mechanism and in-plane tensile strain of up to 34% were observed. Moreover, a facile liquid-phase shear exfoliation route has been developed to produce such mono-layer and few-layer phosphorene nanoflakes in organic solvents using only a household kitchen blender. The effects of surface tensions of the applied solvents on the ratio of average length and thickness (L/T) of the nanoflakes were studied systematically. The results reported here will pave the way for potential industrial-scale applications of flexible phosphorene nanoelectronic devices. C1 [Xu, Feng; Lei, Shuangying; Sun, Jun; Sun, Litao] Southeast Univ, Minist Educ, Key Lab MEMS, SEU FEI Nanopico Ctr, Nanjing 210096, Jiangsu, Peoples R China. [Xu, Feng; Zhu, Yimei] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Ma, Hongyu] China Univ Min & Technol, Res Ctr Internet Things, Xuzhou 221008, Peoples R China. [Chen, Jing] Southeast Univ, Sch Elect Sci Engn, Nanjing 210096, Jiangsu, Peoples R China. [Ge, Binghui] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. [Sun, Litao] Southeast Univ, Joint Res Inst, Ctr Adv Mat & Manufacture, Suzhou 215123, Peoples R China. [Sun, Litao] Monash Univ, Suzhou 215123, Peoples R China. RP Xu, F; Sun, LT (reprint author), Southeast Univ, Minist Educ, Key Lab MEMS, SEU FEI Nanopico Ctr, Nanjing 210096, Jiangsu, Peoples R China.; Xu, F (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.; Ge, BH (reprint author), Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China.; Sun, LT (reprint author), Southeast Univ, Joint Res Inst, Ctr Adv Mat & Manufacture, Suzhou 215123, Peoples R China.; Sun, LT (reprint author), Monash Univ, Suzhou 215123, Peoples R China. EM fxu@seu.edu.cn; bhge@iphy.ac.cn; slt@seu.edu.cn FU National Basic Research Program of China (973 Program) [2015CB352106]; National Natural Science Foundation of China (NSFC) [61574034, 51372039, 91333118, 61274114, 11525415, 11327901, 11374332, 51420105003]; Jiangsu Province Science and Technology Support Program [BK20141118, BK20151417]; China Postdoctoral Science Foundation [2014M550259, 2015T80480]; U.S. DOE-BES [DE-AC02-98CH10886] FX This work was supported by National Basic Research Program of China (973 Program, Grant No. 2015CB352106), National Natural Science Foundation of China (NSFC, Grant No. 61574034, 51372039, 91333118, 61274114, 11525415, 11327901, 11374332 and 51420105003), Jiangsu Province Science and Technology Support Program (Grant No. BK20141118 and BK20151417), China Postdoctoral Science Foundation Funded Project (Grant No. 2014M550259 and 2015T80480). The work at Brookhaven National Laboratory is supported by U.S. DOE-BES under Contract number DE-AC02-98CH10886. NR 37 TC 0 Z9 0 U1 17 U2 24 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 2016 VL 8 IS 28 BP 13603 EP 13610 DI 10.1039/c6nr02487d PG 8 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DR6OL UT WOS:000380021100011 PM 27362430 ER PT J AU Merrill, DR Sutherland, DR Ditto, JJ Moore, DB Falmbigl, M Medlin, DL Johnson, DC AF Merrill, Devin R. Sutherland, Duncan R. Ditto, Jeffrey J. Moore, Daniel B. Falmbigl, Matthias Medlin, Douglas L. Johnson, David C. TI The synthesis of [(PbSe)(1+delta)](m)(TiSe2)(n)[(SnSe2)(1+gamma)](m)(TiSe2)(n) heterostructures with designed nanoarchitectures by self assembly of amorphous precursors SO NANOSCALE LA English DT Article ID DER-WAALS HETEROSTRUCTURES; TRANSITION-METAL DICHALCOGENIDES; FERECRYSTALLINE COMPOUNDS; LAYER COMPOUNDS; CHALCOGENIDES; GRAPHENE; MOS2 AB Targeted heterostructures containing intergrown two dimensional (2D) layers of 3 different constituent layers, SnSe2, PbSe and TiSe2, were prepared by controlling the composition and sequence of elemental bilayers within a designed precursor. Varying the structure of the precursor enabled the number of structural units of each constituent and the sequence of crystalline 2D layers to be precisely controlled. The stacking of the 2D layers, their structures, and the segregation of the elements between them were determined using X-ray diffraction and electron microscopy techniques, with the observed sequence of the 2D layers consistent with the targeted intergrowth. This ability to prepare targeted heterostructures is critical, since the number of possible configurations in the final compound increases rapidly as the number of constituents increases, from almost 60 000 with two constituents to over 130 million with three constituents and to over 35 billion with four constituents for 20 or fewer distinct layers in the unit cell. This general route for synthesizing specific multiple component heterostructures will accelerate the feedback loop in this growing research area, permitting theorists to assume specific structures in the search for enhanced properties and providing experimentalists with crystallographically aligned samples to test these predictions. C1 [Merrill, Devin R.; Sutherland, Duncan R.; Ditto, Jeffrey J.; Moore, Daniel B.; Falmbigl, Matthias; Johnson, David C.] 1253 Univ Oregon, Inst Mat Sci, Eugene, OR 97403 USA. [Merrill, Devin R.; Sutherland, Duncan R.; Ditto, Jeffrey J.; Moore, Daniel B.; Falmbigl, Matthias; Johnson, David C.] 1253 Univ Oregon, Dept Chem, Eugene, OR 97403 USA. [Medlin, Douglas L.] Sandia Natl Labs, Energy Nanomat Dept, Livermore, CA 94551 USA. RP Johnson, DC (reprint author), 1253 Univ Oregon, Inst Mat Sci, Eugene, OR 97403 USA.; Johnson, DC (reprint author), 1253 Univ Oregon, Dept Chem, Eugene, OR 97403 USA. EM davej@uoregon.edu FU National Science Foundation [DMR-1266217]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Collaborative Access Team (CAT); Environmental Molecular Sciences Laboratory; DOE's Office of Biological and Environmental Research at PNNL; DOE [DE-AC05-76RL01830] FX The authors acknowledge support from the National Science Foundation under grant DMR-1266217. DLM acknowledges support through Sandia National Laboratories, which 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. We also acknowledge support through the Collaborative Access Team (CAT): Pooled Resources for Electron Microscopy Informatics, Education and Research (PREMIER) Network Program through the Laboratory Directed Research and Development (LDRD) Program Chemical Imaging Initiative at Pacific Northwest National Laboratory (PNNL) and the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research at PNNL. PNNL is a multiprogram national laboratory operated by Battelle for DOE under Contract DE-AC05-76RL01830. NR 36 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 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2016 VL 8 IS 28 BP 13646 EP 13651 DI 10.1039/c6nr03406c PG 6 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DR6OL UT WOS:000380021100016 PM 27363315 ER PT S AU Blackford, EB Estepp, JR Piasecki, AM Bowers, MA Klosterman, SL AF Blackford, Ethan B. Estepp, Justin R. Piasecki, Alyssa M. Bowers, Margaret A. Klosterman, Samantha L. BE Cote, GL TI Long-range non-contact imaging photoplethysmography: Cardiac pulse wave sensing at a distance SO OPTICAL DIAGNOSTICS AND SENSING XVI: TOWARD POINT-OF-CARE DIAGNOSTICS SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Optical Diagnostics and Sensing XVI - Toward Point-of-Care Diagnostics CY FEB 15-16, 2016 CL San Francisco, CA SP SPIE DE imaging photoplethysmography (iPPG); non-contact photoplethysmography (ncPPG); pulse rate (PR); vital sign measurement; blind source separation (BSS); long range; camera; telephoto ID INDEPENDENT COMPONENT ANALYSIS; HEART-RATE; AMBIENT LIGHT AB Non-contact, imaging photoplethysmography uses photo-optical sensors to measure variations in light absorption, caused by blood volume pulsations, to assess cardiopulmonary parameters including pulse rate, pulse rate variability, and respiration rate. Recently, researchers have studied the applications and methodology of imaging photoplethysmography. Basic research has examined some of the variables affecting data quality and accuracy of imaging photoplethysmography including signal processing, imager parameters (e.g. frame rate and resolution), lighting conditions, subject motion, and subject skin tone. This technology may be beneficial for long term or continuous monitoring where contact measurements may be harmful (e.g. skin sensitivities) or where imperceptible or unobtrusive measurements are desirable. Using previously validated signal processing methods, we examined the effects of imager-to-subject distance on one-minute, windowed estimates of pulse rate. High-resolution video of 22, stationary participants was collected using an enthusiast-grade, mirrorless, digital camera equipped with a fully-manual, super-telephoto lens at distances of 25, 50, and 100 meters with simultaneous contact measurements of electrocardiography, and fingertip photoplethysmography. By comparison, previous studies have usually been conducted with imager-to-subject distances of up to only a few meters. Mean absolute error for one-minute, windowed, pulse rate estimates (compared to those derived from gold-standard electrocardiography) were 2.0, 4.1, and 10.9 beats per minute at distances of 25, 50, and 100 meters, respectively. Long-range imaging presents several unique challenges among which include decreased, observed light reflectance and smaller regions of interest. Nevertheless, these results demonstrate that accurate pulse rate measurements can be obtained from over long imager-to-participant distances given these constraints. C1 [Blackford, Ethan B.; Bowers, Margaret A.; Klosterman, Samantha L.] Ball Aerosp & Technol Corp, 2875 Presidential Dr, Fairborn, OH 45324 USA. [Estepp, Justin R.] Air Force Res Lab, 711th Human Performance Wing,2510 Fifth St, Wright Patterson AFB, OH 45433 USA. [Piasecki, Alyssa M.] Oak Ridge Inst Sci & Educ, Wright Patterson AFB, OH 45433 USA. RP Blackford, EB (reprint author), Ball Aerosp & Technol Corp, 2875 Presidential Dr, Fairborn, OH 45324 USA. EM Ethan.Blackford.ctr@us.af.mil; Justin.Estepp@us.af.mil NR 45 TC 0 Z9 0 U1 3 U2 3 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-62841-949-8 J9 PROC SPIE PY 2016 VL 9715 AR 971512 DI 10.1117/12.2208130 PG 17 WC Optics; Radiology, Nuclear Medicine & Medical Imaging SC Optics; Radiology, Nuclear Medicine & Medical Imaging GA BF0ZW UT WOS:000379998400030 ER PT B AU Cooper, CF Taylor, PA AF Cooper, Candice F. Taylor, Paul A. GP ASME TI VIRTUAL SIMULATION OF BLAST, BEHIND-ARMOR BLUNT TRAUMA, AND PROJECTILE PENETRATION LEADING TO INJURY OF LIFE-CRITICAL ORGANS IN THE HUMAN TORSO SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 3 LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME DE Torso; Blast; Personal Protective Equipment; Modeling & Simulation; Wound-Injury Mechanics ID NONPENETRATING BALLISTIC IMPACT; BRAIN-INJURY AB Light body armor development for the warfighter is based on trial-and-error testing of prototype designs against ballistic projectiles. Torso armor testing against blast is virtually nonexistent but necessary to ensure adequate mitigation against injury to the heart and lungs. In this paper, we discuss the development of a high-fidelity human torso model and the associated modeling & simulation (M&S) capabilities. Using this torso model, we demonstrate the advantage of virtual simulation in the investigation of wound injury as it relates to the warfighter experience. Here, we present the results of virtual simulations of blast loading and ballistic projectile impact to the torso with and without notional protective armor. Our intent here is to demonstrate the advantages of applying a modeling and simulation approach to the investigation of wound injury and relative merit assessments of protective body armor. C1 [Cooper, Candice F.; Taylor, Paul A.] Sandia Natl Labs, Terminal Ballist Technol, POB 5800, Albuquerque, NM 87185 USA. RP Cooper, CF (reprint author), Sandia Natl Labs, Terminal Ballist Technol, POB 5800, Albuquerque, NM 87185 USA. NR 16 TC 0 Z9 0 U1 1 U2 1 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5738-0 PY 2016 PG 10 WC Engineering, Mechanical SC Engineering GA BF0WR UT WOS:000379703100061 ER PT B AU Haniff, S Taylor, P Brundage, A Burnett, D Cooper, C Gullerud, A Terpsma, R AF Haniff, Shivonne Taylor, Paul Brundage, Aaron Burnett, Damon Cooper, Candice Gullerud, Arne Terpsma, Ryan GP ASME TI VIRTUAL SIMULATION OF THE EFFECTS OF INTRACRANIAL FLUID CAVITATION IN BLAST-INDUCED TRAUMATIC BRAIN INJURY SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 3 LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME DE TBI; microscale model; cavitation; virtual simulation; Tillotson-Brundage Equation-of-State AB A microscale model of the brain was developed in order to understand the details of intracranial fluid cavitation and the damage mechanisms associated with cavitation bubble collapse due to blast-induced traumatic brain injury (TBI). Our macroscale model predicted cavitation in regions of high concentration of cerebrospinal fluid (CSF) and blood. The results from this macroscale simulation directed the development of the microscale model of the superior sagittal sinus (SSS) region. The microscale model includes layers of scalp, skull, dura, superior sagittal sinus, falx, arachnoid, subarachnoid spacing, pia, and gray matter. We conducted numerical simulations to understand the effects of a blast load applied to the scalp with the pressure wave propagating through the layers and eventually causing the cavitation bubbles to collapse. Collapse of these bubbles creates spikes in pressure and von Mises stress downstream from the bubble locations. We investigate the influence of cavitation bubble size, compressive wave amplitude, and internal bubble pressure. The results indicate that these factors may contribute to a greater downstream pressure and von Mises stress which could lead to significant tissue damage. C1 [Haniff, Shivonne; Taylor, Paul; Brundage, Aaron; Burnett, Damon; Cooper, Candice; Gullerud, Arne; Terpsma, Ryan] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Haniff, S (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM shaniff@sandia.gov NR 15 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5738-0 PY 2016 PG 10 WC Engineering, Mechanical SC Engineering GA BF0WR UT WOS:000379703100062 ER PT B AU Momen, AM Kokou, E Bansal, P Gluesenkamp, KR Abdelaziz, O AF Momen, Ayyoub M. Kokou, Edem Bansal, Pradeep Gluesenkamp, Kyle R. Abdelaziz, Omar GP ASME TI PRELIMINARY INVESTIGATION OF NOVEL DIRECT CONTACT ULTRASONIC FABRIC DRYING SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 6A LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME AB Thermal evaporation of moisture from clothes is the main technique used in clothes dryers today. Most of the energy supplied is spent to provide the latent heat of evaporation of water (2.5MJ/kg). This paper presents a novel direct contact ultrasonic system to mechanically remove water from wet fabric. The vibrations from the transducers are transferred by direct contact to the water inside the narrow pores of the clothes. Breaking the capillary adhesion of moisture at the interface between air and water allows water to exit the clothes as cold mist. The cold mist also carries with it most impurities such as minerals or detergents. This cannot be achieved in thermal dryers where water evaporates and leaves the impurities behind. Mechanical extraction of water is expected to be more efficient since thermal processing is not required. The majority of the supplied energy is used to mechanically separate water from the fabric. Initial testing has revealed that it is possible to dry a 1 cm(2) piece of fabric from full saturation to a mere 0.4 % moisture content in just 14 seconds. C1 [Momen, Ayyoub M.; Bansal, Pradeep; Gluesenkamp, Kyle R.; Abdelaziz, Omar] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Kokou, Edem] CUNY Bronx Community Coll, Bronx, NY USA. RP Momen, AM (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. NR 10 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5743-4 PY 2016 AR V06AT07A026 PG 6 WC Engineering, Mechanical SC Engineering GA BF0WW UT WOS:000379703500026 ER PT B AU Rabha, SS Panday, R Breault, G Gopalan, B Tucker, J Rogers, W AF Rabha, Swapna S. Panday, Rupendranath Breault, Greggory Gopalan, Balaji Tucker, Jonathan Rogers, William GP ASME TI Carbon capture using amine-impregnated mesoporous sorbent in fixed and bubbling beds SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 6A LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME DE Carbon capture; NETL-32D; fixed bed; bubbling bed; carbon breakthrough ID DIOXIDE CAPTURE; CO2 CAPTURE; AMBIENT AIR; FLUE-GAS; ADSORBENT; ADSORPTION; REMOVAL; SILICA AB Capture of carbon dioxide gas from a flue gas mixture (N-2:CO2 = 80:20) using amine-impregnated mesoporous sorbent (NETL-32D) was investigated in a small scale batch unit at ambient temperature and pressure. The variation of local bed temperature at different axial location of the bed, pressure drop across the bed, time to carbon breakthrough and adsorption capacity as a function of moisture content, bed heights and flow rates under both fixed bed and bubbling bed conditions was reported. Further, a time difference between the time to reach the peak bed pressure drop and temperature from the carbon breakthrough was established. The present findings are designed to offer a valuable data set for validation of CFD models studying carbon capture devices. C1 [Rabha, Swapna S.; Panday, Rupendranath; Breault, Greggory; Gopalan, Balaji; Tucker, Jonathan; Rogers, William] Natl Energy Technol Lab, Morgantown, WV 26505 USA. [Rabha, Swapna S.; Tucker, Jonathan] Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37830 USA. [Panday, Rupendranath; Breault, Greggory] REM Engn Serv PLLC, Morgantown, WV USA. [Gopalan, Balaji] West Virginia Univ Res Corp, Morgantown, WV USA. RP Rabha, SS (reprint author), Natl Energy Technol Lab, Morgantown, WV 26505 USA.; Rabha, SS (reprint author), Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37830 USA. EM Swapna.Rabha@contr.netl.doe.gov; Pandayr@netl.doe.gov; Greggory.Breault@contr.netl.doe.gov; GOPALANB@netl.doe.gov; Jonathan.Tucker@contr.netl.doe.gov; William.Rogers@netl.doe.gov NR 26 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5743-4 PY 2016 AR V06AT07A021 PG 8 WC Engineering, Mechanical SC Engineering GA BF0WW UT WOS:000379703500021 ER PT B AU Barbier, C Wendel, M Felde, D Daugherty, MC AF Barbier, Charlotte Wendel, Mark Felde, David Daugherty, Michael C. GP ASME TI NUMERICAL AND EXPERIMENTAL INVESTIGATION OF THE FLOW IN THE SNS JET FLOW TARGET SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 7B LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME ID PRESSURE WAVES; MERCURY TARGET; MITIGATION; DAMAGE AB Computational Fluid Dynamic (CFD) numerical simulations were performed for the flow inside the Spallation Neutron Source jet-flow target vessel at Oak Ridge National Laboratory. Different flow rates and beam conditions were tested to cover all the functioning range of the target, but for brevity, only the nominal case with a mass flow rate of 185 kg/s and a beam power of 1.54MW is presented here. The heat deposition rate from the proton beam was computed using the general-purpose Monte Carlo radiation transport code MCNPX and the commercial CFD code ANSYS-CFX was used to determine the flow velocity in the mercury and the temperature fields in both the mercury and the stainless steel vessel. Boundary conditions, turbulence model and mesh effects are presented in depth. To validate the numerical approach, Particle Imagery Velocimetry (PIV) measurements on a water-loop setup with an acrylic jet flow target mock-up were performed and compared to the numerical simulations. It was found that a sustained wall jet was developed across the whole length of the vulnerable surface, C1 [Barbier, Charlotte; Wendel, Mark; Felde, David; Daugherty, Michael C.] ORNL, Oak Ridge, TN USA. RP Barbier, C (reprint author), ORNL, Oak Ridge, TN USA. NR 6 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5747-2 PY 2016 AR V07BT09A033 PG 8 WC Engineering, Mechanical SC Engineering GA BF0XF UT WOS:000379792000033 ER PT B AU Wells, BE Bamberger, JA Recknagle, KP Enderlin, CW Minette, MJ Holton, LK AF Wells, Beric E. Bamberger, Judith Ann Recknagle, Kurt P. Enderlin, Carl W. Minette, Michael J. Holton, Langdon K. GP ASME TI APPLYING HANFORD TANK MIXING DATA TO DEFINE PULSE JET MIXER OPERATION SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 7B LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME AB Pulse jet mixed (PJM) process vessels are being developed for storing, blending, and chemical processing of nuclear waste slurries at the Waste Treatment and Immobilization Plant (WTP) to be built at Hanford, Washington. These waste slurries exhibit variable process feed characteristics including Newtonian to non-Newtonian rheologies over a range of solids loadings. Waste feed to the WTP from the Hanford Tank Farms will be accomplished via the Waste Feed Delivery (WFD) system which includes million-gallon underground storage double-shell tanks (DSTs) with dual-opposed jet mixer pumps. Experience using WFD type jet mixer pumps to mobilize actual Hanford waste in DSTs may be used to establish design threshold criteria of interest to pulse jet mixed process vessel operation. C1 [Wells, Beric E.; Bamberger, Judith Ann; Recknagle, Kurt P.; Enderlin, Carl W.; Minette, Michael J.] Pacific Northwest Natl Lab, Richland, WA 99352 USA. [Holton, Langdon K.] US DOE, Richland, WA USA. RP Wells, BE (reprint author), Pacific Northwest Natl Lab, Richland, WA 99352 USA. NR 16 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5747-2 PY 2016 AR V07BT09A044 PG 8 WC Engineering, Mechanical SC Engineering GA BF0XF UT WOS:000379792000044 ER PT B AU Geoghegan, P Sharma, V AF Geoghegan, Patrick Sharma, Vishaldeep GP ASME TI NEUTRON IMAGING OF A TWO-PHASE REFRIGERANT FLOW SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 8B LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME ID PLATE HEAT-EXCHANGER; RADIOGRAPHY AB Void fraction remains a crucial parameter in understanding and characterizing two-phase flow. It appears as a key variable in both heat transfer and pressure drop correlations of two-phase flows, from the macro to micro-channel scale. Void fraction estimation dictates the sizing of both evaporating and condensing phase change heat exchangers, for example. In order to measure void fraction some invasive approach is necessary. Typically, visualization is achieved either downstream of the test section or on top by machining to expose the channel. Both approaches can lead to inaccuracies. The former assumes the flow will not be affected moving from the heat exchanger surface to the transparent section. The latter distorts the heat flow path. Neutron Imaging can provide a non-invasive measurement because metals such as Aluminum are essentially transparent to neutrons. Hence, if a refrigerant is selected that provides suitable neutron attenuation; steady-state void fraction measurements in two-phase flow are attainable in-situ without disturbing the fluid flow or heat flow path. Neutron Imaging has been used in the past to qualitatively describe the flow in heat exchangers in terms of maldistributions without providing void fraction data. This work is distinguished from previous efforts because the heat exchanger has been designed and the refrigerant selected to avail of neutron imaging. This work describes the experimental flow loop that enables a boiling two-phase flow; the heat exchanger test section and downstream transparent section are described. The flow loop controls the degree of subcooling and the refrigerant flowrate. Heating cartridges embedded in the test section are employed to control the heat input. Neutron-imaged steady-state void fraction measurements are captured and compared to representative high-speed videography captured at the visualization section. This allows a qualitative comparison between neutron imaged and traditional techniques. The measurements are also compared to correlations in the literature. Preliminary void fraction images from a macro-channel flow are presented, consisting of 1 channel, 4mm wide, 4mm high and 83.32mm long. Flow regime identification is examined. The experiments were conducted at the High Flux Isotope Reactor (HFIR) Cold Guide 1D neutron imaging facility at Oak Ridge National Laboratory, Oak Ridge, TN, USA. C1 [Geoghegan, Patrick; Sharma, Vishaldeep] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Geoghegan, P (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM geogheganpj@ornl.gov; sharmav@ornl.gov NR 7 TC 0 Z9 0 U1 2 U2 2 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5750-2 PY 2016 AR V08BT10A052 PG 5 WC Engineering, Mechanical SC Engineering GA BF0XH UT WOS:000379792700052 ER PT B AU Tencer, J AF Tencer, John GP ASME TI A COMPARISON OF ANGULAR DISCRETIZATION TECHNIQUES FOR THE RADIATIVE TRANSPORT EQUATION SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 8B LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME ID HEAT-TRANSFER; FORMULATION AB Two of the most popular deterministic radiation transport methods for treating the angular dependence of the radiative intensity for heat transfer: the discrete ordinates and simplified spherical harmonics approximations are compared. A problem with discontinuous boundary conditions is included to evaluate ray effects for discrete ordinates solutions. Mesh resolution studies are included to ensure adequate convergence and evaluate the effects of the contribution of false scattering. All solutions are generated using finite element spatial discretization. Where applicable, any stabilization used is included in the description of the approximation method or the statement of the governing equations. A previous paper by the author presented results for a set of 2D benchmark problems for the discrete ordinates method using the PN-TN quadrature of orders 4, 6, and 8 as well as the P1, M1, and SP3 approximations. This paper expands that work to include the Lathrop-Carlson level symmetric quadrature of order up to 20 as well as the Lebedev quadrature of order up to 76 and simplified spherical harmonics of odd orders from 1 to 15. Two 3D benchmark problems are considered here. The first is a canonical problem of a cube with a single hot wall. This case is used primarily to demonstrate the potentially unintuitive interaction between mesh resolution, quadrature order, and solution error. The second case is meant to be representative of a pool fire. The temperature and absorption coefficient distributions are defined analytically. In both cases, the relative error in the radiative flux or the radiative flux divergence within a volume is considered as the quantity of interest as these are the terms that enter into the energy equation. The spectral dependence of the optical properties and the intensity is neglected. C1 [Tencer, John] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Tencer, J (reprint author), Sandia Natl Labs, Albuquerque, NM 87185 USA. NR 22 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5750-2 PY 2016 AR V08BT10A034 PG 7 WC Engineering, Mechanical SC Engineering GA BF0XH UT WOS:000379792700034 ER PT B AU Littlewood, D Hillman, M Yreux, E Bishop, J Beckwith, F Chen, JS AF Littlewood, David Hillman, Mike Yreux, Edouard Bishop, Joseph Beckwith, Frank Chen, Jiun-Shyan GP ASME TI IMPLEMENTATION AND VERIFICATION OF RKPM IN THE SIERRA/SOLIDMECHANICS ANALYSIS CODE SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 9 LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME ID CONFORMING NODAL INTEGRATION; LARGE-DEFORMATION ANALYSIS; KERNEL PARTICLE METHODS; MESH-FREE METHODS; BOUNDARY; IMPACT AB The reproducing kernel particle method (RKPM) is a mesh free method for computational solid mechanics that can be tailored for an arbitrary order of completeness and smoothness. The primary advantage of RKPM relative to standard finite element (FE) approaches is its capacity to model large deformations, material damage, and fracture. Additionally, the use of a meshfree approach offers great flexibility in the domain discretization process and reduces the complexity of mesh modifications such as adaptive refinement. We present an overview of the RKPM implementation in the Sierra/SolidMechanics analysis code, with a focus on verification, validation, and software engineering for massively parallel computation. Key details include the processing of meshfree discretizations within a FE code, RKPM solution approximation and domain integration, stress update and calculation of internal force, and contact modeling. The accuracy and performance of RKPM are evaluated using a set of benchmark problems. Solution verification, mesh convergence, and parallel scalability are demonstrated using a simulation of wave propagation along the length of a bar. Initial model validation is achieved through simulation of a Taylor bar impact test. The RKPM approach is shown to be a viable alternative to standard FE techniques that provides additional flexibility to the analyst community. C1 [Littlewood, David; Bishop, Joseph] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Hillman, Mike; Yreux, Edouard; Beckwith, Frank; Chen, Jiun-Shyan] Univ Calif San Diego, La Jolla, CA 92093 USA. RP Littlewood, D (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM djlittl@sandia.gov NR 19 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5752-6 PY 2016 AR V009T12A014 PG 10 WC Engineering, Mechanical SC Engineering GA BF0XE UT WOS:000379791500014 ER PT S AU Laskin, A Gilles, MK Knopf, DA Wang, BB China, S AF Laskin, Alexander Gilles, Mary K. Knopf, Daniel A. Wang, Bingbing China, Swarup BE Bohn, PW Pemberton, JE TI Progress in the Analysis of Complex Atmospheric Particles SO ANNUAL REVIEW OF ANALYTICAL CHEMISTRY, VOL 9 SE Annual Review of Analytical Chemistry LA English DT Article; Book Chapter DE aerosol; atmospheric aging; chemical imaging; environmental interfaces; molecular-level; multiphase chemistry ID SEA-SPRAY AEROSOL; SECONDARY ORGANIC AEROSOL; IONIZATION-MASS-SPECTROMETRY; HETEROGENEOUS ICE NUCLEATION; CLOUD CONDENSATION NUCLEI; LIQUID PHASE-SEPARATION; ELECTRON-MICROSCOPY; PARTICULATE MATTER; CHEMICAL-ANALYSIS; DUST PARTICLES AB This article presents an overview of recent advances in field and laboratory studies of atmospheric particles formed in processes of environmental air-surface interactions. The overarching goal of these studies is to advance predictive understanding of atmospheric particle composition, particle chemistry during aging, and their environmental impacts. The diversity between chemical constituents and lateral heterogeneity within individual particles adds to the chemical complexity of particles and their surfaces. Once emitted, particles undergo transformation via atmospheric aging processes that further modify their complex composition. We highlight a range of modern analytical approaches that enable multimodal chemical characterization of particles with both molecular and lateral specificity. When combined, these approaches provide a comprehensive arsenal of tools for understanding the nature of particles at air-surface interactions and their reactivity and transformations with atmospheric aging. We discuss applications of these novel approaches in recent studies and highlight additional research areas to explore the environmental effects of air-surface interactions. C1 [Laskin, Alexander; Wang, Bingbing; China, Swarup] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. [Gilles, Mary K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Knopf, Daniel A.] SUNY Stony Brook, Inst Terr & Planetary Atmospheres, Sch Marine & Atmospher Sci, Stony Brook, NY 11794 USA. RP Laskin, A (reprint author), Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. EM alexander.laskin@pnnl.gov RI Laskin, Alexander/I-2574-2012 OI Laskin, Alexander/0000-0002-7836-8417 NR 159 TC 2 Z9 2 U1 18 U2 43 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 1936-1327 BN 978-0-8243-4409-2 J9 ANNU REV ANAL CHEM JI Annu. Rev. Anal. Chem. PY 2016 VL 9 BP 117 EP 143 DI 10.1146/annurev-anchem-071015-041521 PG 27 WC Chemistry, Analytical; Spectroscopy SC Chemistry; Spectroscopy GA BF0QS UT WOS:000379328100006 PM 27306308 ER PT S AU Mackelprang, R Saleska, SR Jacobsen, CS Jansson, JK Tas, N AF Mackelprang, Rachel Saleska, Scott R. Jacobsen, Carsten Suhr Jansson, Janet K. Tas, Neslihan BE Jeanloz, R Freeman, KH TI Permafrost Meta-Omics and Climate Change SO ANNUAL REVIEW OF EARTH AND PLANETARY SCIENCES, VOL 44 SE Annual Review of Earth and Planetary Sciences LA English DT Review; Book Chapter DE Arctic; global warming; bioinformatics; metagenomics; next-generation sequencing; microbiology ID COMPARISON PROJECT WETCHIMP; INTERNATIONAL POLAR YEAR; GLOBAL WETLAND EXTENT; ALASKAN BOREAL FOREST; HIGH ARCTIC SOILS; MICROBIAL COMMUNITIES; THAWING PERMAFROST; METHANE PRODUCTION; CARBON-CYCLE; BIOGEOCHEMISTRY MODEL AB Permanently frozen soil, or permafrost, covers a large portion of the Earth's terrestrial surface and represents a unique environment for cold-adapted microorganisms. As permafrost thaws, previously protected organic matter becomes available for microbial degradation. Microbes that decompose soil carbon produce carbon dioxide and other greenhouse gases, contributing substantially to climate change. Next-generation sequencing and other -omics technologies offer opportunities to discover the mechanisms by which microbial communities regulate the loss of carbon and the emission of greenhouse gases from thawing permafrost regions. Analysis of nucleic acids and proteins taken directly from permafrost-associated soils has provided new insights into microbial communities and their functions in Arctic environments that are increasingly impacted by climate change. In this article we review current information from various molecular -omics studies on permafrost microbial ecology and explore the relevance of these insights to our current understanding of the dynamics of permafrost loss due to climate change. C1 [Mackelprang, Rachel] Calif State Univ Northridge, Dept Biol, Northridge, CA 91330 USA. [Saleska, Scott R.] Univ Arizona, Dept Ecol & Evolutionary Biol, Tucson, AZ 85721 USA. [Jacobsen, Carsten Suhr] Aarhus Univ, Dept Environm Sci, DK-4000 Roskilde, Denmark. [Jacobsen, Carsten Suhr] Univ Copenhagen, Ctr Permafrost CENPERM, DK-1350 Copenhagen, Denmark. [Jansson, Janet K.] Pacific Northwest Natl Lab, Earth & Environm Sci Directorate, Richland, WA 99352 USA. [Tas, Neslihan] Lawrence Berkeley Natl Lab, Climate & Ecosyst Sci, Ecol Dept, Berkeley, CA 94720 USA. RP Mackelprang, R (reprint author), Calif State Univ Northridge, Dept Biol, Northridge, CA 91330 USA. EM rachel.mackelprang@csun.edu NR 140 TC 0 Z9 0 U1 34 U2 52 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 0084-6597 BN 978-0-8243-2044-7 J9 ANNU REV EARTH PL SC JI Annu. Rev. Earth Planet. Sci. PY 2016 VL 44 BP 439 EP 462 DI 10.1146/annurev-earth-060614-105126 PG 24 WC Astronomy & Astrophysics; Geosciences, Multidisciplinary SC Astronomy & Astrophysics; Geology GA BF0QT UT WOS:000379329700017 ER PT S AU Kristo, MJ Gaffney, AM Marks, N Knight, K Cassata, WS Hutcheon, ID AF Kristo, Michael J. Gaffney, Amy M. Marks, Naomi Knight, Kim Cassata, William S. Hutcheon, Ian D. BE Jeanloz, R Freeman, KH TI Nuclear Forensic Science: Analysis of Nuclear Material Out of Regulatory Control SO ANNUAL REVIEW OF EARTH AND PLANETARY SCIENCES, VOL 44 SE Annual Review of Earth and Planetary Sciences LA English DT Review; Book Chapter DE nuclear forensics; nuclear trafficking; radiochronometry; uranium ore concentrate ID HIGHLY ENRICHED URANIUM; PLASMA-MASS SPECTROMETRY; INFRARED REFLECTANCE SPECTROSCOPY; CONCENTRATES YELLOW CAKES; GAMMA-SPECTROMETRY; AGE-DETERMINATION; ISOTOPIC COMPOSITION; ORIGIN ASSESSMENT; BASIC CHARACTERIZATION; BEARING MATERIALS AB Nuclear forensic science seeks to identify the origin of nuclear materials found outside regulatory control. It is increasingly recognized as an integral part of a robust nuclear security program. This review highlights areas of active, evolving research in nuclear forensics, with a focus on analytical techniques commonly employed in Earth and planetary sciences. Applications of nuclear forensics to uranium ore concentrates (UOCs) are discussed first. UOCs have become an attractive target for nuclear forensic researchers because of the richness in impurities compared to materials produced later in the fuel cycle. The development of chronometric methods for age dating nuclear materials is then discussed, with an emphasis on improvements in accuracy that have been gained from measurements of multiple radioisotopic systems. Finally, papers that report on casework are reviewed, to provide a window into current scientific practice. C1 [Kristo, Michael J.; Gaffney, Amy M.; Marks, Naomi; Knight, Kim; Cassata, William S.; Hutcheon, Ian D.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Kristo, MJ (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. EM kristo2@llnl.gov; gaffney1@llnl.gov; marks23@llnl.gov; knight29@llnl.gov; cassata2@llnl.gov NR 93 TC 1 Z9 1 U1 15 U2 26 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 0084-6597 BN 978-0-8243-2044-7 J9 ANNU REV EARTH PL SC JI Annu. Rev. Earth Planet. Sci. PY 2016 VL 44 BP 555 EP 579 DI 10.1146/annurev-earth-060115-012309 PG 25 WC Astronomy & Astrophysics; Geosciences, Multidisciplinary SC Astronomy & Astrophysics; Geology GA BF0QT UT WOS:000379329700021 ER PT J AU Garimella, S Kristensen, TB Ignatius, K Welti, A Voigtlander, J Kulkarni, GR Sagan, F Kok, GL Dorsey, J Nichman, L Rothenberg, DA Rosch, M Kirchgassner, ACR Ladkin, R Wex, H Wilson, TW Ladino, LA Abbatt, JPD Stetzer, O Lohmann, U Stratmann, F Cziczo, DJ AF Garimella, Sarvesh Kristensen, Thomas Bjerring Ignatius, Karolina Welti, Andre Voigtlaender, Jens Kulkarni, Gourihar R. Sagan, Frank Kok, Gregory Lee Dorsey, James Nichman, Leonid Rothenberg, Daniel Alexander Rosch, Michael Kirchgassner, Amelie Catharina Ruth Ladkin, Russell Wex, Heike Wilson, Theodore W. Ladino, Luis Antonio Abbatt, Jon P. D. Stetzer, Olaf Lohmann, Ulrike Stratmann, Frank Cziczo, Daniel James TI The SPectrometer for Ice Nuclei (SPIN): an instrument to investigate ice nucleation SO ATMOSPHERIC MEASUREMENT TECHNIQUES LA English DT Article ID MINERAL DUST PARTICLES; FLOW DIFFUSION CHAMBER; CIRRUS CLOUD FORMATION; DENSITY-FUNCTION; DEPOSITION MODE; AEROSOLS; COUNTER; DISCRIMINATION; MECHANISMS; IMMERSION AB The SPectrometer for Ice Nuclei (SPIN) is a commercially available ice nucleating particle (INP) counter manufactured by Droplet Measurement Technologies in Boulder, CO. The SPIN is a continuous flow diffusion chamber with parallel plate geometry based on the Zurich Ice Nucleation Chamber and the Portable Ice Nucleation Chamber. This study presents a standard description for using the SPIN instrument and also highlights methods to analyze measurements in more advanced ways. It characterizes and describes the behavior of the SPIN chamber, reports data from laboratory measurements, and quantifies uncertainties associated with the measurements. Experiments with ammonium sulfate are used to investigate homogeneous freezing of deliquesced haze droplets and droplet breakthrough. Experiments with kaolinite, NX illite, and silver iodide are used to investigate heterogeneous ice nucleation. SPIN nucleation results are compared to those from the literature. A machine learning approach for analyzing depolarization data from the SPIN optical particle counter is also presented (as an advanced use). Overall, we report that the SPIN is able to reproduce previous INP counter measurements. C1 [Garimella, Sarvesh; Rothenberg, Daniel Alexander; Rosch, Michael; Cziczo, Daniel James] MIT, Dept Earth Atmospher & Planetary Sci, Cambridge, MA 02139 USA. [Kristensen, Thomas Bjerring; Ignatius, Karolina; Welti, Andre; Voigtlaender, Jens; Wex, Heike; Stratmann, Frank] Leibniz Inst Tropospher Res, Leipzig, Germany. [Kulkarni, Gourihar R.] Pacific Northwest Natl Lab, Richland, WA USA. [Sagan, Frank; Kok, Gregory Lee] Droplet Measurement Technol, Boulder, CO USA. [Dorsey, James; Nichman, Leonid] Univ Manchester, Sch Earth Atmospher & Environm Sci, Manchester, Lancs, England. [Kirchgassner, Amelie Catharina Ruth; Ladkin, Russell] British Antarctic Survey, Cambridge, England. [Wilson, Theodore W.] Univ Leeds, Sch Earth & Environm, Leeds, W Yorkshire, England. [Ladino, Luis Antonio; Abbatt, Jon P. D.] Univ Toronto, Dept Chem, Toronto, ON, Canada. [Stetzer, Olaf] V ZUG AG, Zurich, Switzerland. [Lohmann, Ulrike] Swiss Fed Inst Technol, Dept Environm Syst Sci, Zurich, Switzerland. RP Cziczo, DJ (reprint author), MIT, Dept Earth Atmospher & Planetary Sci, Cambridge, MA 02139 USA. EM djcziczo@mit.edu FU US Department of Energy, Office of Science, STTR program [DE-SC-0004258]; NASA [NNX13AO15G]; MIT Martin Family Society for Sustainability; German Federal Ministry of Education and Research (BMBF) through the CLOUD-12 project [01LK1222B]; EC Seventh Framework Programme (Marie Curie Initial Training Networks MC-ITN CLOUD-TRAIN) [316662]; Natural Environment Research Council [NE/K004417/1] FX The development of the SPIN instrument was supported by the US Department of Energy, Office of Science, STTR program, under award number DE-SC-0004258. S. Garimella and D. J. Cziczo would like to acknowledge NASA grant NNX13AO15G and the MIT Martin Family Society for Sustainability for funding. T. B. Kristensen and F. Stratmann gratefully acknowledge funding from the German Federal Ministry of Education and Research (BMBF) through the CLOUD-12 project (01LK1222B). K. Ignatius and L. Nichman gratefully acknowledge funding from the EC Seventh Framework Programme (Marie Curie Initial Training Networks MC-ITN CLOUD-TRAIN grant no. 316662). T. W. Wilson acknowledges funding from the Natural Environment Research Council (NE/K004417/1). The authors also thank Paul DeMott and other reviewers for the useful comments that have significantly improved the manuscript. NR 49 TC 0 Z9 0 U1 4 U2 5 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1867-1381 EI 1867-8548 J9 ATMOS MEAS TECH JI Atmos. Meas. Tech. PY 2016 VL 9 IS 7 BP 2781 EP 2795 DI 10.5194/amt-9-2781-2016 PG 15 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DQ7VY UT WOS:000379417200002 ER PT S AU Fiorino, ST Elmore, B Schmidt, J Matchefts, E Burley, JL AF Fiorino, Steven T. Elmore, Brannon Schmidt, Jaclyn Matchefts, Elizabeth Burley, Jarred L. BE Thomas, LM Spillar, EJ TI A Fast Calculating Two-Stream-Like Multiple Scattering Algorithm that Captures Azimuthal and Elevation Variations SO ATMOSPHERIC PROPAGATION XIII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Atmospheric Propagation XIII CY APR 20-21, 2016 CL Baltimore, MD SP SPIE DE multiple scattering; radiative transfer; diffuse energy; radiance; atmospheric effects; aerosols; clouds AB Properly accounting for multiple scattering effects can have important implications for remote sensing and possibly directed energy applications. For example, increasing path radiance can affect signal noise. This study describes the implementation of a fast-calculating two-stream-like multiple scattering algorithm that captures azimuthal and elevation variations into the Laser Environmental Effects Definition and Reference (LEEDR) atmospheric characterization and radiative transfer code. The multiple scattering algorithm fully solves for molecular, aerosol, cloud, and precipitation single-scatter layer effects with a Mie algorithm at every calculation point/layer rather than an interpolated value from a pre-calculated look-up-table. This top-down cumulative diffusivity method first considers the incident solar radiance contribution to a given layer accounting for solid angle and elevation, and it then measures the contribution of diffused energy from previous layers based on the transmission of the current level to produce a cumulative radiance that is reflected from a surface and measured at the aperture at the observer. Then a unique set of asymmetry and backscattering phase function parameter calculations are made which account for the radiance loss due to the molecular and aerosol constituent reflectivity within a level and allows for a more accurate characterization of diffuse layers that contribute to multiple scattered radiances in inhomogeneous atmospheres. The code logic is valid for spectral bands between 200 nm and radio wavelengths, and the accuracy is demonstrated by comparing the results from LEEDR to observed sky radiance data. C1 [Fiorino, Steven T.; Elmore, Brannon; Schmidt, Jaclyn; Matchefts, Elizabeth; Burley, Jarred L.] US Air Force, Inst Technol, Dept Engn Phys, 2950 Hobson Way, Wright Patterson AFB, OH 45433 USA. [Elmore, Brannon; Matchefts, Elizabeth] Oak Ridge Inst Sci & Educ, 1299 Bethel Valley Rd, Oak Ridge, TN 37380 USA. [Schmidt, Jaclyn] Appl Res Solut, 51 Plum St,Ste 240, Beavercreek, OH 45440 USA. RP Fiorino, ST (reprint author), US Air Force, Inst Technol, Dept Engn Phys, 2950 Hobson Way, Wright Patterson AFB, OH 45433 USA. EM steven.fiorino@afit.edu NR 10 TC 0 Z9 0 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0074-4 J9 PROC SPIE PY 2016 VL 9833 AR 983305 DI 10.1117/12.2223780 PG 14 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BF0ST UT WOS:000379405500004 ER PT S AU McCrae, JE Basu, S Fiorino, ST AF McCrae, Jack E., Jr. Basu, Santasri Fiorino, Steven T. BE Thomas, LM Spillar, EJ TI Estimation of Atmospheric Parameters from Time-Lapse Imagery SO ATMOSPHERIC PROPAGATION XIII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Atmospheric Propagation XIII CY APR 20-21, 2016 CL Baltimore, MD SP SPIE DE atmospheric propagation; image correlation; time-lapse imaging; Fried parameter; atmospheric coherence diameter; turbulence; imaging through turbulence; turbulence profiling ID GENERALIZED SCIDAR AB A time-lapse imaging experiment was conducted to estimate various atmospheric parameters for the imaging path. Atmospheric turbulence caused frame-to-frame shifts of the entire image as well as parts of the image. The statistics of these shifts encode information about the turbulence strength (as characterized by C-n(2), the refractive index structure function constant) along the optical path. The shift variance observed is simply proportional to the variance of the tilt of the optical field averaged over the area being tracked. By presuming this turbulence follows the Kolmogorov spectrum, weighting functions can be derived which relate the turbulence strength along the path to the shifts measured. These weighting functions peak at the camera and fall to zero at the object. The larger the area observed, the more quickly the weighting function decays. One parameter we would like to estimate is r(0) (the Fried parameter, or atmospheric coherence diameter.) The weighting functions derived for pixel sized or larger parts of the image all fall faster than the weighting function appropriate for estimating the spherical wave r(0). If we presume C-n(2) is constant along the path, then an estimate for r(0) can be obtained for each area tracked, but since the weighting function for r(0) differs substantially from that for every realizable tracked area, it can be expected this approach would yield a poor estimator. Instead, the weighting functions for a number of different patch sizes can be combined through the Moore-Penrose pseudo-inverse to create a new weighting function which yields the least-squares optimal linear combination of measurements for estimation of r(0). This approach is carried out, and it is observed that this approach is somewhat noisy because the pseudo-inverse assigns weights much greater than one to many of the observations. C1 [McCrae, Jack E., Jr.; Basu, Santasri; Fiorino, Steven T.] US Air Force, Inst Technol, Dept Engn Phys, 2950 Hobson Way, Wright Patterson AFB, OH 45433 USA. [Basu, Santasri] Oak Ridge Inst Sci & Educ, 1299 Bethel Valley Rd, Oak Ridge, TN 37380 USA. RP McCrae, JE (reprint author), US Air Force, Inst Technol, Dept Engn Phys, 2950 Hobson Way, Wright Patterson AFB, OH 45433 USA. EM jack.mccrae@afit.edu NR 12 TC 1 Z9 1 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0074-4 J9 PROC SPIE PY 2016 VL 9833 AR 983303 DI 10.1117/12.2223986 PG 8 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BF0ST UT WOS:000379405500002 ER PT J AU Fu, SF Zhu, CZ Shi, QR Du, D Lin, YH AF Fu, Shaofang Zhu, Chengzhou Shi, Qiurong Du, Dan Lin, Yuehe TI Enhanced electrocatalytic activities of three dimensional PtCu@Pt bimetallic alloy nanofoams for oxygen reduction reaction SO CATALYSIS SCIENCE & TECHNOLOGY LA English DT Article ID CORE-SHELL NANOPARTICLES; REDUCED GRAPHENE OXIDE; CATALYSTS; PD; NANOSTRUCTURES; SURFACES; NI; ELECTROOXIDATION; NANOCRYSTALS; ELECTRODES AB Finding an approach to synthesize low cost catalysts with high activity and improved durability is the main challenge for the commercialization of proton exchange membrane fuel cells. The electrocatalytic performance of Pt-based catalysts could be improved significantly by accurately controlling the particle size, morphology and composition. In this work, PtCu bimetallic nanofoams, composed of fused nanoparticles with similar to 3 nm in diameter, were synthesized using a one-step reduction method. After dealloying with nitric acid, the PtCu@Pt core-shell bimetallic nanofoams were 7-fold more active in terms of mass activity, 14 times more active on the basis of specific activity, and more durable for ORR than the commercial Pt/C catalyst, which hold great promise in fuel cell applications. C1 [Fu, Shaofang; Zhu, Chengzhou; Shi, Qiurong; Du, Dan; Lin, Yuehe] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. [Lin, Yuehe] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Zhu, CZ; Lin, YH (reprint author), Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA.; Lin, YH (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM chengzhou.zhu@wsu.edu; yuehe.lin@wsu.edu RI Zhu, Chengzhou/M-3566-2014; FU, SHAOFANG/D-2328-2016 OI FU, SHAOFANG/0000-0002-7871-6573 FU Washington State University, USA FX This work was supported by a start-up fund of the Washington State University, USA. We thank the Franceschi Microscopy & Image Center at the Washington State University for the TEM measurements. NR 47 TC 0 Z9 0 U1 9 U2 12 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2044-4753 EI 2044-4761 J9 CATAL SCI TECHNOL JI Catal. Sci. Technol. PY 2016 VL 6 IS 13 BP 5052 EP 5059 DI 10.1039/c5cy02288f PG 8 WC Chemistry, Physical SC Chemistry GA DP8FX UT WOS:000378734700045 ER PT J AU Kennedy, ZC Cardenas, AJP Corbey, JF Warner, MG AF Kennedy, Zachary C. Cardenas, Allan Jay P. Corbey, Jordan F. Warner, Marvin G. TI 2,6-Diiminopiperidin-1-ol: an overlooked motif relevant to uranyl and transition metal binding on poly(amidoxime) adsorbents SO CHEMICAL COMMUNICATIONS LA English DT Article ID SEAWATER; URANIUM; AMIDOXIME; COMPLEXATION; EXTRACTION; GLUTARIMIDEDIOXIME; SEQUESTRATION; RECOVERY; CU(II); IMINES AB Glutardiamidoxime, a structural motif on sorbents used in uranium extraction from seawater, was discovered to cyclize in situ at room temperature to 2,6-diimino-piperidin-1-ol in the presence of uranyl nitrate. The new diimino motif was also generated when exposed to competing transition metals Cu(II) and Ni(II). Multinuclear mu-O bridged U(VI), Cu(II), and Ni(II) complexes featuring bound diimino ligands were isolated. C1 [Kennedy, Zachary C.; Corbey, Jordan F.; Warner, Marvin G.] Pacific Northwest Natl Lab, Natl Secur Directorate, 902 Batelle Blvd, Richland, WA 99354 USA. [Cardenas, Allan Jay P.] Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, 902 Batelle Blvd, Richland, WA 99354 USA. RP Warner, MG (reprint author), Pacific Northwest Natl Lab, Natl Secur Directorate, 902 Batelle Blvd, Richland, WA 99354 USA. EM marvin.warner@pnnl.gov FU Fuel Cycle Research and Development Campaign/Fuel Resources Program, Office of Nuclear Energy within the U. S. Department of Energy FX This work was conducted at Pacific Northwest National Laboratory supported by the Fuel Cycle Research and Development Campaign/Fuel Resources Program, Office of Nuclear Energy within the U. S. Department of Energy. NR 28 TC 1 Z9 1 U1 3 U2 10 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 2016 VL 52 IS 57 BP 8802 EP 8805 DI 10.1039/c6cc02488b PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA DQ8SQ UT WOS:000379481800003 PM 27292161 ER PT J AU Ryan, JD Gagnon, KJ Teat, SJ McIntosh, RD AF Ryan, Jason D. Gagnon, Kevin J. Teat, Simon J. McIntosh, Ruaraidh D. TI Flexible macrocycles as versatile supports for catalytically active metal clusters SO CHEMICAL COMMUNICATIONS LA English DT Article ID OXO SURFACE; COMPLEXES; TITANIUM; POLYMERIZATION; CALIXARENES; CATALYSIS; LIGANDS; LACTIDE; CAVITY AB Here we present three structurally diverse clusters stabilised by the same macrocyclic polyphenol; t-butylcalix[8]arene. This work demonstrates the range of conformations the flexible ligand is capable of adopting, highlighting its versatility in metal coordination. In addition, a Ti complex displays activity for the ring-opening polymerisation of lactide. C1 [Ryan, Jason D.; McIntosh, Ruaraidh D.] Heriot Watt Univ, Inst Chem Sci, Edinburgh EH14 4AS, Midlothian, Scotland. [Gagnon, Kevin J.; Teat, Simon J.] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd,MS 6R2100, Berkeley, CA 94720 USA. RP McIntosh, RD (reprint author), Heriot Watt Univ, Inst Chem Sci, Edinburgh EH14 4AS, Midlothian, Scotland. EM R.McIntosh@hw.ac.uk RI McIntosh, Ruaraidh/F-9750-2011 OI McIntosh, Ruaraidh/0000-0002-7563-5655 FU Heriot-Watt University; U.S. Department of Energy [DE-AC02-05CH11231] FX We are grateful to acknowledge financial support from Heriot-Watt University and assistance from the EPSRC UK National Mass Spectrometry Facility at Swansea University. 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 28 TC 1 Z9 1 U1 1 U2 2 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 2016 VL 52 IS 58 BP 9071 EP 9073 DI 10.1039/c6cc00478d PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA DQ8AJ UT WOS:000379431000022 PM 26892948 ER PT J AU Egbert, JD O'Hagan, M Wiedner, ES Bullock, RM Piro, NA Kassel, WS Mock, MT AF Egbert, Jonathan D. O'Hagan, Molly Wiedner, Eric S. Bullock, R. Morris Piro, Nicholas A. Kassel, W. Scott Mock, Michael T. TI Putting chromium on the map for N-2 reduction: production of hydrazine and ammonia. A study of cis-M(N-2)(2) (M = Cr, Mo, W) bis(diphosphine) complexes SO CHEMICAL COMMUNICATIONS LA English DT Article ID PENDANT AMINES; PHOSPHORUS MACROCYCLE; MOLECULAR-STRUCTURES; CATALYTIC-REDUCTION; DINITROGEN COMPLEX; MOLYBDENUM; TUNGSTEN; REACTIVITY; PROTONATION; CRYSTAL AB The first complete structurally and spectroscopically characterized series of isostructural Group 6 N-2 complexes is reported. Protonolysis experiments on cis-[M(N-2)(2)((PNPEt)-N-Et-P-R)(2)] (M = Cr, Mo, W; R = 2,6-difluorobenzyl) reveal that only Cr affords N2H5+ and NH4+ from the reduction of the N-2 ligands. C1 [Egbert, Jonathan D.; O'Hagan, Molly; Wiedner, Eric S.; Bullock, R. Morris; Mock, Michael T.] Pacific Northwest Natl Lab, Ctr Mol Electrocatalysis, POB 999,K2-57, Richland, WA 99352 USA. [Piro, Nicholas A.; Kassel, W. Scott] Villanova Univ, Dept Chem, Villanova, PA 19085 USA. RP Mock, MT (reprint author), Pacific Northwest Natl Lab, Ctr Mol Electrocatalysis, POB 999,K2-57, Richland, WA 99352 USA. EM michael.mock@pnnl.gov RI Bullock, R. Morris/L-6802-2016; OI Bullock, R. Morris/0000-0001-6306-4851; Wiedner, Eric/0000-0002-7202-9676 FU Center for Molecular Electrocatalysis, an Energy Frontier Research Center - U.S. Department of Energy (U. S. DOE), Office of Science, Office of Basic Energy Sciences FX This work was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy (U. S. DOE), Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory is operated by Battelle for the U. S. DOE. NR 34 TC 2 Z9 2 U1 5 U2 5 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 2016 VL 52 IS 60 BP 9343 EP 9346 DI 10.1039/c6cc03449g PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA DR4OY UT WOS:000379882200003 PM 27331373 ER PT S AU Feinstein, DL Akpa, BS Ayee, MA Boullerne, AI Braun, D Brodsky, SV Gidalevitz, D Hauck, Z Kalinin, S Kowal, K Kuzmenko, I Lis, K Marangoni, N Martynowycz, MW Rubinstein, I van Breemen, R Ware, K Weinberg, G AF Feinstein, Douglas L. Akpa, Belinda S. Ayee, Manuela A. Boullerne, Anne I. Braun, David Brodsky, Sergey V. Gidalevitz, David Hauck, Zane Kalinin, Sergey Kowal, Kathy Kuzmenko, Ivan Lis, Kinga Marangoni, Natalia Martynowycz, Michael W. Rubinstein, Israel van Breemen, Richard Ware, Kyle Weinberg, Guy BE Laskin, JD TI The emerging threat of superwarfarins: history, detection, mechanisms, and countermeasures SO COUNTERMEASURES AGAINST CHEMICAL THREATS SE Annals of the New York Academy of Sciences LA English DT Article; Book Chapter DE superwarfarins; brodifacoum; HPLC; lipid membrane; neuropathology; nephrotoxicity; intralipid ID WARFARIN-RELATED NEPHROPATHY; VITAMIN-K CYCLE; ANTICOAGULANT RODENTICIDES; NERVOUS-SYSTEM; LIQUID-CHROMATOGRAPHY; MEMBRANE PERMEATION; TYROSINE KINASES; LIPID EMULSION; RESISTANT RATS; LIVER-TISSUE AB Superwarfarins were developed following the emergence of warfarin resistance in rodents. Compared to warfarin, superwarfarins have much longer half-lives and stronger affinity to vitamin K epoxide reductase and therefore can cause death in warfarin-resistant rodents. By the mid-1970s, the superwarfarins brodifacoum and difenacoum were the most widely used rodenticides throughout the world. Unfortunately, increased use was accompanied by a rise in accidental poisonings, reaching >16,000 per year in the United States. Risk of exposure has become a concern since large quantities, up to hundreds of kilograms of rodent bait, are applied by aerial dispersion over regions with rodent infestations. Reports of intentional use of superwarfarins in civilian and military scenarios raise the specter of larger incidents or mass casualties. Unlike warfarin overdose, for which 1-2 days of treatment with vitamin K is effective, treatment of superwarfarin poisoning with vitamin K is limited by extremely high cost and can require daily treatment for a year or longer. Furthermore, superwarfarins have actions that are independent of their anticoagulant effects, including both vitamin K-dependent and -independent effects, which are not mitigated by vitamin K therapy. In this review, we summarize superwarfarin development, biology and pathophysiology, their threat as weapons, and possible therapeutic approaches. C1 [Feinstein, Douglas L.; Boullerne, Anne I.; Braun, David; Kalinin, Sergey; Kowal, Kathy; Lis, Kinga; Marangoni, Natalia; Rubinstein, Israel; van Breemen, Richard; Weinberg, Guy] Univ Illinois, Dept Anesthesiol, 835 South Wolcott St,MC513,Room E720, Chicago, IL 60612 USA. [Feinstein, Douglas L.; Boullerne, Anne I.; Weinberg, Guy] Jesse Brown VA Med Ctr, Chicago, IL USA. [Akpa, Belinda S.] N Carolina State Univ, Dept Mol Biomed Sci, Raleigh, NC 27695 USA. [Ayee, Manuela A.; Rubinstein, Israel] Univ Illinois, Dept Med, 835 South Wolcott St,Room E720, Chicago, IL 60612 USA. [Brodsky, Sergey V.; Ware, Kyle] Ohio State Univ, Dept Pathol, Columbus, OH 43210 USA. [Gidalevitz, David; Martynowycz, Michael W.] IIT, Dept Phys, Chicago, IL 60616 USA. [Gidalevitz, David; Martynowycz, Michael W.] IIT, Ctr Mol Study Condensed Soft Matter, Chicago, IL 60616 USA. [Hauck, Zane] Univ Illinois, Dept Med Chem & Pharmacognosy, 835 South Wolcott St,Room E720, Chicago, IL 60612 USA. [Kuzmenko, Ivan; Martynowycz, Michael W.] Argonne Natl Lab, Xray Sci Div, Lemont, IL USA. RP Feinstein, DL (reprint author), Univ Illinois, Dept Anesthesiol, 835 South Wolcott St,MC513,Room E720, Chicago, IL 60612 USA. EM dlfeins@uic.edu RI Akpa, Belinda/K-7060-2012; OI Ayee, Manuela/0000-0001-8459-7745 FU NINDS NIH HHS [U01 NS083457] NR 86 TC 0 Z9 0 U1 4 U2 5 PU BLACKWELL SCIENCE PUBL PI OXFORD PA OSNEY MEAD, OXFORD OX2 0EL, ENGLAND SN 0077-8923 J9 ANN NY ACAD SCI JI Ann.NY Acad.Sci. PY 2016 VL 1374 BP 111 EP 122 DI 10.1111/nyas.13085 PG 12 WC Toxicology SC Toxicology GA BF0TS UT WOS:000379428500013 PM 27244102 ER PT J AU Ivanov, AS Bryantsev, VS AF Ivanov, Alexander S. Bryantsev, Vyacheslav S. TI Assessing ligand selectivity for uranium over vanadium ions to aid in the discovery of superior adsorbents for extraction of UO22+ from seawater SO DALTON TRANSACTIONS LA English DT Article ID DENSITY-FUNCTIONAL THEORY; POLYMERIC ADSORBENT; AQUEOUS-SOLUTION; SEA-WATER; AMIDOXIME; URANYL; RECOVERY; COMPLEXATION; ADSORPTION; STABILITY AB Uranium is used as the basic fuel for nuclear power plants, which generate significant amounts of electricity and have life cycle carbon emissions that are as low as renewable energy sources. However, the extraction of this valuable energy commodity from the ground remains controversial, mainly because of environmental and health impacts. Alternatively, seawater offers an enormous uranium resource that may be tapped at minimal environmental cost. Nowadays, amidoxime polymers are the most widely utilized sorbent materials for large-scale extraction of uranium from seawater, but they are not perfectly selective for uranyl, UO22+. In particular, the competition between UO22+ and VO2+/VO2+ cations poses a significant challenge to the efficient mining of UO22+. Thus, screening and rational design of more selective ligands must be accomplished. One of the key components in achieving this goal is the establishment of computational techniques capable of assessing ligand selectivity trends. Here, we report an approach based on quantum chemical calculations that achieves high accuracy in reproducing experimental aqueous stability constants for VO2+/VO2+ complexes with ten different oxygen donor ligands. The predictive power of the developed computational protocol is demonstrated for amidoxime-type ligands, providing greater insights into new design strategies for the development of the next generation of adsorbents with high selectivity toward UO22+ over VO2+/VO2+ ions. Importantly, the results of calculations suggest that alkylation of amidoxime moieties present in poly(acrylamidoxime) sorbents can be a potential route to better discrimination between the uranyl and competing vanadium ions in seawater. C1 [Ivanov, Alexander S.; Bryantsev, Vyacheslav S.] Oak Ridge Natl Lab, Div Chem Sci, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. RP Bryantsev, VS (reprint author), Oak Ridge Natl Lab, Div Chem Sci, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM bryantsevv@ornl.gov RI Ivanov, Alexander/K-4769-2014; Bryantsev, Vyacheslav/M-5111-2016 OI Ivanov, Alexander/0000-0002-8193-6673; Bryantsev, Vyacheslav/0000-0002-6501-6594 FU U.S. Department of Energy, Office of Nuclear Energy [DE-AC05-00OR22725]; Oak Ridge National Laboratory; U.S. Department of Energy [DE-AC05-00OR22725] FX This research was sponsored by the U.S. Department of Energy, Office of Nuclear Energy under Contract DE-AC05-00OR22725 with Oak Ridge National Laboratory, managed by UT-Battelle, LLC. This manuscript has been authored by UT-Battelle, LLC under Contract DE-AC05-00OR22725 with the U.S. Department of Energy. NR 52 TC 1 Z9 1 U1 6 U2 13 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 2016 VL 45 IS 26 BP 10744 EP 10751 DI 10.1039/c6dt01752e PG 8 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DQ6YM UT WOS:000379352900029 PM 27285397 ER PT J AU Dombrowski, JP Johnson, GR Bell, AT Tilley, TD AF Dombrowski, James P. Johnson, Gregory R. Bell, Alexis T. Tilley, T. Don TI Ga[OSi((OBu)-Bu-t)(3)](3)center dot THF, a thermolytic molecular precursor for high surface area gallium-containing silica materials of controlled dispersion and stoichiometry SO DALTON TRANSACTIONS LA English DT Article ID HETEROGENEOUS CATALYSTS; TRIS(TERT-BUTOXY)SILOXY COMPLEXES; ALUMINOSILICATE MATERIALS; BENZYL-CHLORIDE; SINGLE-SITE; SOL-GEL; OXIDE; ALUMINUM; MCM-41; ACID AB The molecular precursor tris[(tri-tert-butoxy)siloxy]gallium, as the tetrahydrofuran adduct Ga[OSi(OtBu)(3)](3)center dot THF (1), was synthesized via the salt metathesis reaction of gallium trichloride with NaOSi((OBu)-Bu-t)(3). This complex serves as a model for isolated gallium in a silica framework. Complex 1 decomposes thermally in hydrocarbon solvent, eliminating isobutylene, water, and tert-butanol to generate high surface area gallium-containing silica at low temperatures. When thermal decomposition was performed in the presence of P-123 Pluronic as a templating agent the generated material displayed uniform vermicular pores. Textural mesoporosity was evident in untemplated material. Co-thermolysis of 1 with HOSi ((OBu)-Bu-t)(3) in the presence of P-123 Pluronic led to materials with Ga : Si ratios ranging from 1 : 3 to 1 : 50, denoted UCB1-GaSi3, UCB1-GaSi10, UCB1-GaSi20 and UCB1-GaSi50. After calcination at 500 degrees C these materials exhibited decreasing surface areas and broadening pore distributions with increasing silicon content, indicating a loss of template effects. The position and dispersion of the gallium in UCB1-GaSi materials was investigated using Ga-71 MAS-NMR, powder XRD, and STEM/EDS elemental mapping. The results indicate a high degree of gallium dispersion in all samples, with gallium oxide clusters or oligomers present at higher gallium content. C1 [Dombrowski, James P.; Tilley, T. Don] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Johnson, Gregory R.; Bell, Alexis T.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Dombrowski, James P.; Bell, Alexis T.; Tilley, T. Don] Lawrence Berkeley Lab, Chem Sci Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Tilley, TD (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Bell, AT (reprint author), Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.; Bell, AT; Tilley, TD (reprint author), Lawrence Berkeley Lab, Chem Sci Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM tdtilley@berkeley.edu FU Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; National Institutes of Health [S10-RR027172]; UC Berkeley College of Chemistry NMR facility [SRR023679A, 1S10RR016634-01] FX Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. We gratefully acknowledge the support of the Director, Office of Energy Research, Office of Basic Energy Sciences, Chemical Sciences Division, of the U.S. Department of Energy (DOE) under Contract DE-AC02-05CH11231. We acknowledge the National Institutes of Health for funding the UC Berkeley CheXray X-ray crystallographic facility under Grant No. S10-RR027172 and the UC Berkeley College of Chemistry NMR facility under Grant No. SRR023679A and 1S10RR016634-01. We acknowledge Neelay Phadke, Dr. Truman C. Wambach and Andy L. Nguyen for helpful discussions. The authors would also like to acknowledge Micah Ziegler for assistance with crystal structure analysis. NR 47 TC 2 Z9 2 U1 6 U2 7 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 2016 VL 45 IS 27 BP 11025 EP 11034 DI 10.1039/c6dt01676f PG 10 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DR0JM UT WOS:000379593800020 PM 27312519 ER PT J AU Paschinger, W Rogl, G Grytsiv, A Michor, H Heinrich, PR Muller, H Puchegger, S Klobes, B Hermann, RP Reinecker, M Eisenmenger-Sitter, C Broz, P Bauer, E Giester, G Zehetbauer, M Rogl, PF AF Paschinger, W. Rogl, G. Grytsiv, A. Michor, H. Heinrich, P. R. Mueller, H. Puchegger, S. Klobes, B. Hermann, R. P. Reinecker, M. Eisenmenger-Sitter, Ch. Broz, P. Bauer, E. Giester, G. Zehetbauer, M. Rogl, P. F. TI Ba-filled Ni-Sb-Sn based skutterudites with anomalously high lattice thermal conductivity SO DALTON TRANSACTIONS LA English DT Article ID SEVERE PLASTIC-DEFORMATION; HIGH-PRESSURE TORSION; HALF-HEUSLER ALLOYS; THERMOELECTRIC PROPERTIES; MECHANICAL-PROPERTIES; PHYSICAL-PROPERTIES; ELECTRICAL-RESISTIVITY; ELECTRONIC-STRUCTURE; PHASE-EQUILIBRIA; STAGE-IV AB Novel filled skutterudites BayNi4Sb12-xSnx (y(max) = 0.93) have been prepared by arc melting followed by annealing at 250, 350 and 450 degrees C up to 30 days in vacuum-sealed quartz vials. Extension of the homogeneity region, solidus temperatures and structural investigations were performed for the skutterudite phase in the ternary Ni-Sn-Sb and in the quaternary Ba-Ni-Sb-Sn systems. Phase equilibria in the Ni-Sn-Sb system at 450 degrees C were established by means of Electron Probe Microanalysis (EPMA) and X-ray Powder Diffraction (XPD). With rather small cages Ni-4(Sb,Sn)(12), the Ba-Ni-Sn-Sb skutterudite system is perfectly suited to study the influence of filler atoms on the phonon thermal conductivity. Single-phase samples with the composition Ni4Sb8.2Sn3.8, Ba0.42Ni4Sb8.2Sn3.8 and Ba0.92Ni4Sb6.7Sn5.3 were used to measure their physical properties, i.e. temperature dependent electrical resistivity, Seebeck coefficient and thermal conductivity. The resistivity data demonstrate a crossover from metallic to semiconducting behaviour. The corresponding gap width was extracted from the maxima in the Seebeck coefficient data as a function of temperature. Single crystal X-ray structure analyses at 100, 200 and 300 K revealed the thermal expansion coefficients as well as Einstein and Debye temperatures for Ba0.73Ni4Sb8.1Sn3.9 and Ba0.95Ni4Sb6.1Sn5.9. These data were in accordance with the Debye temperatures obtained from the specific heat (4.4 K < T < 140 K) and Mossbauer spectroscopy (10 K < T < 290 K). Rather small atom displacement parameters for the Ba filler atoms indicate a severe reduction in the "rattling behaviour" consistent with the high levels of lattice thermal conductivity. The elastic moduli, collected from Resonant Ultrasonic Spectroscopy ranged from 100 GPa for Ni4Sb8.2Sn3.8 to 116 GPa for Ba0.92Ni4Sb6.7Sn5.3. The thermal expansion coefficients were 11.8 x 10(-6) K-1 for Ni4Sb8.2Sn3.8 and 13.8 x 10(-6) K-1 for Ba0.92Ni4Sb6.7Sn5.3. The room temperature Vickers hardness values vary within the range from 2.6 GPa to 4.7 GPa. Severe plastic deformation via high-pressure torsion was used to introduce nanostructuring; however, the physical properties before and after HPT showed no significant effect on the materials thermoelectric behaviour. C1 [Paschinger, W.; Rogl, G.; Grytsiv, A.; Rogl, P. F.] Univ Vienna, Inst Mat Chem & Res, Wahringer Str 42, A-1090 Vienna, Austria. [Rogl, G.; Grytsiv, A.; Bauer, E.; Rogl, P. F.] Christian Doppler Lab Thermoelect, Vienna, Austria. [Rogl, G.; Grytsiv, A.; Michor, H.; Heinrich, P. R.; Mueller, H.; Eisenmenger-Sitter, Ch.; Bauer, E.] TU Wien, Inst Solid State Phys, Wiedner Hauptstr 8, A-1040 Vienna, Austria. [Paschinger, W.; Puchegger, S.; Reinecker, M.; Zehetbauer, M.] Univ Vienna, Fac Phys, Boltzmanngasse 5, A-1090 Vienna, Austria. [Klobes, B.; Hermann, R. P.] Forschungszentrum Julich, JCNS, D-52425 Julich, Germany. [Klobes, B.; Hermann, R. P.] Forschungszentrum Julich, PGI, JARA FIT, D-52425 Julich, Germany. [Hermann, R. P.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Broz, P.] Masaryk Univ, Dept Chem, Fac Sci, Kotlarska 267-2, Brno 61137, Czech Republic. [Giester, G.] Univ Vienna, Inst Mineral & Crystallog, Althanstr 14 UZA 2, A-1090 Vienna, Austria. [Klobes, B.] Gesell Anlagen Reakt Sicherheit GRS gGmbH, Schwertnergasse 1, D-50667 Cologne, Germany. RP Paschinger, W (reprint author), Univ Vienna, Inst Mat Chem & Res, Wahringer Str 42, A-1090 Vienna, Austria. EM werner.paschinger@univie.ac.at RI Hermann, Raphael/F-6257-2013; OI Hermann, Raphael/0000-0002-6138-5624; Andriy, Grytsiv/0000-0002-1806-9992; Michor, Herwig/0000-0003-1642-5946 FU Austrian FWF [P224380-N20]; German Research Society (DFG) [SPP 1386]; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division FX This study was funded by the Austrian FWF as part of the project no. P224380-N20. Financial support by the German Research Society (DFG) within the framework of priority program SPP 1386 is acknowledged (BK). RPH acknowledges support from the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. NR 92 TC 0 Z9 0 U1 3 U2 10 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 2016 VL 45 IS 27 BP 11071 EP 11100 DI 10.1039/c6dt01298a PG 30 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DR0JM UT WOS:000379593800025 PM 27328131 ER PT J AU Chouyyok, W Pittman, JW Warner, MG Nell, KM Clubb, DC Gill, GA Addleman, RS AF Chouyyok, Wilaiwan Pittman, Jonathan W. Warner, Marvin G. Nell, Kara M. Clubb, Donald C. Gill, Gary A. Addleman, R. Shane TI Surface functionalized nanostructured ceramic sorbents for the effective collection and recovery of uranium from seawater SO DALTON TRANSACTIONS LA English DT Article ID SELF-ASSEMBLED MONOLAYERS; MESOPOROUS SUPPORTS; POLYMERIC ADSORBENT; ACTINIDE SEQUESTRATION; ENVIRONMENTAL-SAMPLES; NANOPOROUS SORBENTS; EXTRACTION; PRECONCENTRATION; ADSORPTION; CARBONATE AB The ability to collect uranium from seawater offers the potential for a nearly limitless fuel supply for nuclear energy. We evaluated the use of functionalized nanostructured sorbents for the collection and recovery of uranium from seawater. Extraction of trace minerals from seawater and brines is challenging due to the high ionic strength of seawater, low mineral concentrations, and fouling of surfaces over time. We demonstrate that rationally assembled sorbent materials that integrate high affinity surface chemistry and high surface area nanostructures into an application relevant micro/macro structure enables collection performance that far exceeds typical sorbent materials. High surface area nanostructured silica with surface chemistries composed of phosphonic acid, phosphonates, 3,4 hydroxypyridinone, and EDTA showed superior performance for uranium collection. A few phosphorous-based commercial resins, specifically Diphonix and Ln Resin, also performed well. We demonstrate an effective and environmentally benign method of stripping the uranium from the high affinity sorbents using inexpensive nontoxic carbonate solutions. The cyclic use of preferred sorbents and acidic reconditioning of materials was shown to improve performance. Composite thin films composed of the nanostructured sorbents and a porous polymer binder are shown to have excellent kinetics and good capacity while providing an effective processing configuration for trace mineral recovery from solutions. Initial work using the composite thin films shows significant improvements in processing capacity over the previously reported sorbent materials. C1 [Chouyyok, Wilaiwan; Pittman, Jonathan W.; Warner, Marvin G.; Nell, Kara M.; Clubb, Donald C.; Addleman, R. Shane] Pacific Northwest Natl Lab, Richland, WA 99352 USA. [Nell, Kara M.] Univ Oregon, Eugene, OR 97403 USA. [Gill, Gary A.] Pacific Northwest Natl Lab, Marine Sci Lab, Sequim, WA 98383 USA. RP Addleman, RS (reprint author), Pacific Northwest Natl Lab, Richland, WA 99352 USA. EM raymond.addleman@pnnl.gov FU Pacific Northwest National Laboratory (PNNL) Laboratory-Directed Research & Development (LDRD) Program; U.S. Department of Energy [DE-AC05-76RL01830] FX The authors gratefully acknowledge the support of Pacific Northwest National Laboratory (PNNL) Laboratory-Directed Research & Development (LDRD) Program. The authors thank Dr Dan Palo, Dr George Bonheyo, Dr Christopher Barrett for their support and input. PNNL is operated for the U.S. DOE by Battelle Memorial Institute. The content is solely the responsibility of the authors and does not necessarily represent the official views of the DOE, PNNL or Battelle. Notice: This manuscript has been authored by Battelle Memorial Institute under contract no. DE-AC05-76RL01830 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, worldwide license to publish or reproduce the published form of the manuscript, or allow others to do so, for United States Government purposes. NR 66 TC 2 Z9 2 U1 2 U2 9 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 2016 VL 45 IS 28 BP 11312 EP 11325 DI 10.1039/c6dt01318j PG 14 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DR0BO UT WOS:000379573200013 PM 27184739 ER PT J AU Lukens, WW Speldrich, M Yang, P Duignan, TJ Autschbach, J Kogerler, P AF Lukens, W. W. Speldrich, M. Yang, P. Duignan, T. J. Autschbach, J. Koegerler, P. TI The roles of 4f-and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study SO DALTON TRANSACTIONS LA English DT Article ID TRIS(ETA-5-CYCLOPENTADIENYL) ACTINIDE COMPLEXES; RAY-ABSORPTION SPECTROSCOPY; SEGMENTED CONTRACTION SCHEME; PSEUDOPOTENTIAL BASIS-SETS; F-ELEMENTS; ORGANOMETALLIC COMPLEXES; ELECTRONIC-STRUCTURES; PARAMETRIC ANALYSIS; MAGNETIC-PROPERTIES; SPLITTING PATTERN AB The electronic structures of 4f(3)/5f(3) Cp '' M-3 and Cp ''' M-3 center dot alkylisocyanide complexes, where Cp ''' is 1,3-bis-(trimethylsilyl) cyclopentadienyl, are explored with a focus on the splitting of the f-orbitals, which provides information about the strengths of the metal-ligand interactions. While the f-orbital splitting in many lanthanide complexes has been reported in detail, experimental determination of the f-orbital splitting in actinide complexes remains rare in systems other than halide and oxide compounds, since the experimental approach, crystal field analysis, is generally significantly more difficult for actinide complexes than for lanthanide complexes. In this study, a set of analogous neodymium(III) and uranium(III) tris-cyclopentadienyl complexes and their isocyanide adducts was characterized by electron paramagnetic resonance (EPR) spectroscopy and magnetic susceptibility. The crystal field model was parameterized by combined fitting of EPR and susceptibility data, yielding an accurate description of f-orbital splitting. The isocyanide derivatives were also studied using density functional theory, resulting in f-orbital splitting that is consistent with crystal field fitting, and by multi-reference wavefunction calculations that support the electronic structure analysis derived from the crystal-field calculations. The results highlight that the 5f-orbitals, but not the 4f-orbitals, are significantly involved in bonding to the isocyanide ligands. The main interaction between isocyanide ligand and the metal center is a s-bond, with additional 5f to pi* donation for the uranium complexes. While interaction with the isocyanide p*-orbitals lowers the energies of the 5f(xz2) and 5f(yz2)-orbitals, spin-orbit coupling greatly reduces the population of 5f(xz2) and 5f(yz2) in the ground state. C1 [Lukens, W. W.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Speldrich, M.; Koegerler, P.] Rhein Westfal TH Aachen, Inst Inorgan Chem, Aachen, Germany. [Yang, P.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM USA. [Duignan, T. J.; Autschbach, J.] SUNY Buffalo, Dept Chem, Buffalo, NY USA. [Koegerler, P.] Forschungszentrum Julich, JARA FIT, D-52425 Julich, Germany. [Koegerler, P.] Forschungszentrum Julich, PGI 6, D-52425 Julich, Germany. RP Lukens, WW (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.; Speldrich, M (reprint author), Rhein Westfal TH Aachen, Inst Inorgan Chem, Aachen, Germany.; Yang, P (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM USA.; Autschbach, J (reprint author), SUNY Buffalo, Dept Chem, Buffalo, NY USA. EM wwlukens@lbl.gov; manfred.speldrich@ac.rwth-aachen.de; pyang@lanl.gov; jochena@buffalo.edu RI Speldrich, Manfred/P-3615-2016; Autschbach, Jochen/S-5472-2016; Kogerler, Paul/H-5866-2013; OI Speldrich, Manfred/0000-0002-8626-6410; Autschbach, Jochen/0000-0001-9392-877X; Kogerler, Paul/0000-0001-7831-3953; Yang, Ping/0000-0003-4726-2860 FU U.S. DOE BER; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Biosciences, and Geosciences Division (CSGB), Heavy Element Chemistry Program; Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]; Los Alamos National Laboratory [DE-AC52-06NA25396]; ACalNet program (DAAD (German Academic Exchange Service)); ERC StG [308051 - MOLSPINTRON]; U.S. Department of Energy, Office of Basic Energy Sciences, Healey Element Chemistry program [DE-SC0001136] FX The authors thank Prof. Richard A. Andersen for guidance on synthesis and for many discussions on the role of f-orbitals in bonding. We thank Norman M. Edelstein and Nicola Magnani for helpful discussions on crystal field modeling. The DFT calculations were performed using the Molecular Science Computing (MSC) Facilities in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the U.S. DOE BER and located at Pacific Northwest National Laboratory. Portions of this work (Lukens and Yang) were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Biosciences, and Geosciences Division (CSGB), Heavy Element Chemistry Program and were performed at Lawrence Berkeley National Laboratory under contract No. DE-AC02-05CH11231 and at Los Alamos National Laboratory under contract No. DE-AC52-06NA25396 (operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy). Portions of this work were supported by the ACalNet program (DAAD (German Academic Exchange Service)) and by ERC StG 308051 - MOLSPINTRON. The CAS calculations were carried out by TD and JA at the University at Buffalo Center for Computational Research. JA and TD acknowledge support from the U.S. Department of Energy, Office of Basic Energy Sciences, Healey Element Chemistry program, under grant DE-SC0001136 (formerly DE-FG02-09ER16066), and Dr Frederic Gendron for assistance with the computations. NR 80 TC 1 Z9 1 U1 16 U2 25 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 2016 VL 45 IS 28 BP 11508 EP 11521 DI 10.1039/c6dt00634e PG 14 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DR0BO UT WOS:000379573200030 PM 27349178 ER PT J AU Kravitz, B MacMartin, DG Wang, HL Rasch, PJ AF Kravitz, Ben MacMartin, Douglas G. Wang, Hailong Rasch, Philip J. TI Geoengineering as a design problem SO EARTH SYSTEM DYNAMICS LA English DT Article ID INTERCOMPARISON PROJECT GEOMIP; CLIMATE-CHANGE; SEA-ICE; HYDROLOGICAL CYCLE; MODEL; PERSPECTIVE; RESPONSES; IMPACTS; BALANCE; MONSOON AB Understanding the climate impacts of solar geoengineering is essential for evaluating its benefits and risks. Most previous simulations have prescribed a particular strategy and evaluated its modeled effects. Here we turn this approach around by first choosing example climate objectives and then designing a strategy to meet those objectives in climate models. There are four essential criteria for designing a strategy: (i) an explicit specification of the objectives, (ii) defining what climate forcing agents to modify so the objectives are met, (iii) a method for managing uncertainties, and (iv) independent verification of the strategy in an evaluation model. We demonstrate this design perspective through two multi-objective examples. First, changes in Arctic temperature and the position of tropical precipitation due to CO2 increases are offset by adjusting high-latitude insolation in each hemisphere independently. Second, three different latitude-dependent patterns of insolation are modified to offset CO2-induced changes in global mean temperature, interhemispheric temperature asymmetry, and the Equator-to-pole temperature gradient. In both examples, the 'design' and 'evaluation' models are state-of-the-art fully coupled atmosphere-ocean general circulation models. C1 [Kravitz, Ben; Wang, Hailong; Rasch, Philip J.] Pacific Northwest Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99354 USA. [MacMartin, Douglas G.] CALTECH, Dept Comp & Math Sci, Pasadena, CA 91125 USA. [MacMartin, Douglas G.] Cornell Univ, Sibley Sch Mech & Aerosp Engn, Ithaca, NY 14853 USA. RP Kravitz, B (reprint author), Pacific Northwest Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99354 USA. EM ben.kravitz@pnnl.gov RI Wang, Hailong/B-8061-2010 OI Wang, Hailong/0000-0002-1994-4402 FU NASA High-End Computing (HEC) Program through the NASA Center for Climate Simulation (NCCS) at Goddard Space Flight Center; US Department of Energy by Battelle Memorial Institute [DE-AC05-76RL01830] FX We thank the reviewers and the editor for thorough comments that greatly improved the manuscript. The Pacific Northwest National Laboratory is operated for the US Department of Energy by Battelle Memorial Institute under contract DE-AC05-76RL01830. CESM simulations were performed using PNNL institutional computing resources. GISS ModelE2 simulations were supported by the NASA High-End Computing (HEC) Program through the NASA Center for Climate Simulation (NCCS) at Goddard Space Flight Center. NR 51 TC 6 Z9 6 U1 7 U2 11 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 2190-4979 EI 2190-4987 J9 EARTH SYST DYNAM JI Earth Syst. Dynam. PY 2016 VL 7 IS 2 BP 469 EP 497 DI 10.5194/esd-7-469-2016 PG 29 WC Geosciences, Multidisciplinary SC Geology GA DQ7YR UT WOS:000379425700011 ER PT J AU Yang, Y Zhang, W Yang, F Brown, DE Ren, Y Lee, S Zeng, DH Gao, Q Zhang, X AF Yang, Ying Zhang, Wen Yang, Feng Brown, Dennis E. Ren, Yang Lee, Sungsik Zeng, Dehong Gao, Qiang Zhang, Xin TI Versatile nickel-tungsten bimetallics/carbon nanofiber catalysts for direct conversion of cellulose to ethylene glycol SO GREEN CHEMISTRY LA English DT Article ID METAL-ORGANIC FRAMEWORK; CARBON MATERIALS; CHEMICALS; EXAFS AB We herein propose a novel synthetic methodology for a series of nickel-tungsten bimetallics/carbon nanofiber catalysts (Ni, 0.37-2.08 wt%; W, 0.01-0.06 wt%) in situ fabricated by pyrolysis (950 degrees C) of Ni, W and Zn-containing metal organic framework (Ni0.6-x-W-x-ZnBTC, x = 0-0.6) fibers. The resulting catalysts (Ni0.6-x-W-x/CNF) have uniform particles (ca. 68 nm), evenly dispersed onto the hierarchically porous carbon nanofibers formed simultaneously. All of the Ni0.6-x-W-x/CNF catalysts prove to be highly active towards direct conversion of cellulose to ethylene glycol (EG). A large productivity ranging from 15.3 to 70.8 mol(EG) h(-1) g(W)(-1) is shown, two orders of magnitude higher than those by using other W-based catalysts reported. C1 [Yang, Ying; Zhang, Wen; Yang, Feng; Zeng, Dehong; Gao, Qiang; Zhang, Xin] China Univ Petr, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China. [Brown, Dennis E.] Northern Illinois Univ, Dept Phys, De Kalb, IL 60115 USA. [Ren, Yang; Lee, Sungsik] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 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, 21173269, 51571211]; Beijing Natural Science Foundation [2152025]; Science Foundation of China University of Petroleum, Beijing [2462013YJRC018]; U.S. DOE [DE-AC02-06CH11357] FX The authors gratefully acknowledge financial support from the National Natural Science Foundation of China (21303229, 21173269, 51571211), Beijing Natural Science Foundation (2152025), and the Science Foundation of China University of Petroleum, Beijing (2462013YJRC018). 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 27 TC 3 Z9 3 U1 14 U2 19 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 2016 VL 18 IS 14 BP 3949 EP 3955 DI 10.1039/c6gc00703a PG 7 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA DQ8DB UT WOS:000379438200006 ER PT J AU Liszka, MJ Kang, A Konda, NVSNM Tran, K Gladden, JM Singh, S Keasling, JD Scown, CD Lee, TS Simmons, BA Sale, KL AF Liszka, Michael J. Kang, Aram Konda, N. V. S. N. Murthy Tran, Kim Gladden, John M. Singh, Seema Keasling, Jay D. Scown, Corinne D. Lee, Taek Soon Simmons, Blake A. Sale, Kenneth L. TI Switchable ionic liquids based on di-carboxylic acids for one-pot conversion of biomass to an advanced biofuel SO GREEN CHEMISTRY LA English DT Article ID CORN STOVER; ENZYMATIC SACCHARIFICATION; WATER MIXTURES; DILUTE-ACID; RICE STRAW; PRETREATMENT; SWITCHGRASS; CHOLINIUM; RECOVERY; LIGNIN AB Certain ionic liquids have recently been developed as effective solvents for biomass pretreatment, but their adoption has been limited due to availability, production costs, and inhibitory effects on conventional enzymes and microorganisms. We describe here a novel class of ionic liquids based on di-carboxylic acids that have high pretreatment efficiency and are compatible with both commercial enzyme mixtures and microbial fermentation host organisms. This system takes advantage of the two ionization states of di-carboxylic acids to switch from a basic solution that pretreats biomass effectively to an acidic solution with conditions favorable for cellulases and back again for the next round of pretreatment. Lab-scale reactions show 90% conversion of lignocellulosic biomass to fermentable sugars using commercial enzyme mixtures in a one-pot process. We then demonstrate E. coli fermentation of the resulting crude hydrolysate to produce isopentenol without removal of the ionic liquid or inhibitors prior to fermentation. This new process yields high biomass conversion and eliminates several technical and economic problems associated with current ionic liquid-based processes. Our preliminary techno-economic analysis (TEA) suggests biorefineries designed to use these switchable ILs can reduce the minimum selling price (MSP) of their biofuel by more than $1 gal(-1) relative to biorefineries utilizing traditional ILs (e.g., [C(2)C(1)Im]-[OAc]) that have been shown to be very effective at pretreatment but inhibit downstream saccharification and fermentation processes, requiring extensive washing of the pretreated biomass. C1 [Liszka, Michael J.; Kang, Aram; Konda, N. V. S. N. Murthy; Tran, Kim; Gladden, John M.; Singh, Seema; Keasling, Jay D.; Scown, Corinne D.; Lee, Taek Soon; Simmons, Blake A.; Sale, Kenneth L.] Joint Bioenergy Inst, 5885 Hollis St, Emeryville, CA 94608 USA. [Liszka, Michael J.; Tran, Kim; Gladden, John M.; Singh, Seema; Simmons, Blake A.; Sale, Kenneth L.] Sandia Natl Labs, Livermore, CA 94550 USA. [Kang, Aram; Konda, N. V. S. N. Murthy; Keasling, Jay D.; Scown, Corinne D.; Lee, Taek Soon] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. RP Sale, KL (reprint author), Joint Bioenergy Inst, 5885 Hollis St, Emeryville, CA 94608 USA.; Sale, KL (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA. EM klsale@sandia.gov FU U. S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231] FX We thank Novozymes for their generous donation of Ctec2 and Htec2 enzymes. This work was part of the DOE Joint BioEnergy Institute (http://www.jbei.org) 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 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. NR 43 TC 2 Z9 2 U1 28 U2 32 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 2016 VL 18 IS 14 BP 4012 EP 4021 DI 10.1039/c6gc00657d PG 10 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA DQ8DB UT WOS:000379438200014 ER PT J AU Wang, A Balsara, NP Bell, AT AF Wang, Alex Balsara, Nitash P. Bell, Alexis T. TI Pervaporation-assisted catalytic conversion of xylose to furfural SO GREEN CHEMISTRY LA English DT Article ID BLOCK-COPOLYMER MEMBRANES; AQUEOUS-SOLUTION; BIOMASS; DEHYDRATION; SEPARATION; RECOVERY; PLATFORM; FERMENTATION; TECHNOLOGIES; HYDROLYSATE AB Furfural produced from the biomass-derived xylose may serve as a platform molecule for sustainable fuel production. The Bronsted acid-catalyzed dehydration of xylose to furfural is plagued by side reactions that form a set of soluble and insoluble degradation products, collectively known as humins, which reduce the yield of furfural. The formation of humins can be minimized by removal of furfural, either by steam stripping or by liquid-liquid extraction (LLE). However, both these techniques are very costly. The goal of this study was to demonstrate the feasibility of using pervaporation, a membrane process, to remove furfural as it is produced. A laboratory-scale reactor/membrane system was designed, built, and tested for this purpose and its performance for furfural production was compared with that achieved by carrying out the reaction with and without furfural extraction by LLE. Furfural production assisted by pervaporation (with a commercially available membrane or a triblock copolymer membrane) or LLE produced comparable amounts of furfural, and more than could be achieved by reaction without extraction. A model of the reaction kinetics and the rate of furfural extraction was fit to the pervaporation- and LLE-assisted furfural production data and was used to predict the performances of these processes at near-complete xylose conversion. Pervaporation is shown to have two advantages over LLE: pervaporation extracts a greater fraction of the furfural produced and the furfural concentration in the permeate phase is significantly higher than that present in the extractant phase obtained by LLE. It is noted that further improvement in the separation of furfural from the aqueous phase where it is produced can be achieved by using a more-permeable, thinner pervaporation membrane of larger area, and by operating the membrane at the reaction temperature. C1 [Wang, Alex; Balsara, Nitash P.; Bell, Alexis T.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Wang, Alex; Balsara, Nitash P.; Bell, Alexis T.] Univ Calif Berkeley, Energy Biosci Inst, Berkeley, CA 94704 USA. [Balsara, Nitash P.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Balsara, Nitash P.] Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. RP Balsara, NP (reprint author), Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.; Balsara, NP (reprint author), Univ Calif Berkeley, Energy Biosci Inst, Berkeley, CA 94704 USA.; Balsara, NP (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Balsara, NP (reprint author), Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. EM nbalsara@berkeley.edu; alexbell@berkeley.edu OI Bell, Alexis/0000-0002-5738-4645 FU Energy Biosciences Institute, University of California at Berkeley [OO3J04, OO7G03] FX This work was supported by the Energy Biosciences Institute, University of California at Berkeley (Grant numbers OO3J04 and OO7G03). The authors thank Dr. Chunxia Costeux and Dow Chemical for donating the sample of Amberlyst 70 ion-exchange resin and Ying Lin Louie for her assistance in obtaining GC-MS data. NR 43 TC 0 Z9 0 U1 4 U2 12 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 2016 VL 18 IS 14 BP 4073 EP 4085 DI 10.1039/c6gc00581k PG 13 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA DQ8DB UT WOS:000379438200020 ER PT B AU Hopkins, JB Lee, H Fang, NX Spadaccini, CM AF Hopkins, Jonathan B. Lee, Howon Fang, Nicholas X. Spadaccini, Christopher M. GP ASME TI POLYTOPE SECTOR-BASED SYNTHESIS AND ANALYSIS OF MICROARCHITECTURED MATERIALS WITH TUNABLE THERMAL CONDUCTIVITY AND EXPANSION SO INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, 2015, VOL 2B LA English DT Proceedings Paper CT ASME International Design Engineering Technical Conferences and Computers and Information in Engineering Conference CY AUG 02-05, 2015 CL Boston, MA SP ASME, Design Engn Div, ASME, Comp & Informat Engn Div DE Microarchitectured materials; cellular materials; thermal expansion; thermal conductivity; analytical optimization ID TOPOLOGY OPTIMIZATION; HEAT-TRANSFER; DESIGN AB The aim of this paper is to (1) introduce an approach, called Polytope Sector-based Synthesis, for synthesizing 2D or 3D microstructural architectures that exhibit a desired bulk property directionality (e.g., isotropic, cubic, orthotropic, etc.), and (2) provide general analytical methods that can be used to rapidly optimize the geometric parameters of these architectures such that they achieve a desired combination of bulk thermal conductivity and thermal expansion properties. Although the methods introduced can be applied to general beam-based microstructural architectures, we demonstrate their utility in the context of an architecture that can be tuned to achieve a large range of extreme thermal expansion coefficients positive, zero, and negative. The material property-combination region that can be achieved by this architecture is determined within an Ashby-material-property plot. of thermal expansion vs. thermal conductivity using the analytical methods introduced. Both 2D and 3D versions of the design have been fabricated using projection micro-stereolithography. C1 [Hopkins, Jonathan B.] Univ Calif Los Angeles, Mech & Aerosp Engn, Los Angeles, CA 90095 USA. [Lee, Howon] Rutgers State Univ, Mech & Aerosp Engn, Piscataway, NJ USA. [Fang, Nicholas X.] MIT, Mech Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Spadaccini, Christopher M.] Lawrence Livermore Natl Lab, Mat Engn Div, Livermore, CA USA. RP Hopkins, JB (reprint author), Univ Calif Los Angeles, Mech & Aerosp Engn, Los Angeles, CA 90095 USA. EM hopkins@seas.ucla.edu; howon.lee@rutgers.edu; nicfang@mit.edu; spadaccini2@llnl.gov NR 29 TC 0 Z9 0 U1 1 U2 1 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5708-3 PY 2016 AR V02BT03A006 PG 13 WC Engineering, Industrial; Engineering, Mechanical; Operations Research & Management Science SC Engineering; Operations Research & Management Science GA BF0YB UT WOS:000379883800006 ER PT B AU Hopkins, JB Shaw, LA Weisgraber, TH Farquar, GR Harvey, CD Spadaccini, CM AF Hopkins, Jonathan B. Shaw, Lucas A. Weisgraber, Todd H. Farquar, George R. Harvey, Christopher D. Spadaccini, Christopher M. GP ASME TI ORGANIZING CELLS WITHIN NON-PERIODIC MICROARCHITECTURED MATERIALS THAT ACHIEVE GRADED THERMAL EXPANSIONS SO INTERNATIONAL DESIGN ENGINEERING TECHNICAL CONFERENCES AND COMPUTERS AND INFORMATION IN ENGINEERING CONFERENCE, 2015, VOL 2B LA English DT Proceedings Paper CT ASME International Design Engineering Technical Conferences and Computers and Information in Engineering Conference CY AUG 02-05, 2015 CL Boston, MA SP ASME, Design Engn Div, ASME, Comp & Informat Engn Div DE Graded microarchitectured materials; graded cellular materials; non-periodic unit cells; thermal expansion; Young's modulus; analytical optimization ID 2-DIMENSIONAL CELLULAR SOLIDS; TOPOLOGY OPTIMIZATION; COMPOSITE-MATERIALS; DESIGN; MICROSTRUCTURE; COEFFICIENTS; STRESSES AB The aim of this paper is to introduce an approach for optimally organizing a variety of different unit cell designs within a large lattice such that the bulk behavior of the lattice exhibits a desired Young's modulus with a graded change in thermal expansion over its geometry. This lattice, called a graded microarchitectured material, can be sandwiched between two other materials with different thermal expansion coefficients to accommodate their different expansions or contractions caused by changing temperature while achieving a desired uniform stiffness. First, this paper provides the theory necessary to calculate the thermal expansion and Young's modulus of large multi-material lattices that consist of periodic (i.e., repeating) unit cells of the same design. Then it introduces the theory for calculating the graded thermal expansions of a large multi material lattice that consists of non periodic unit cells of different designs. An approach is then provided for optimally designing and organizing different unit cells within a lattice such that both of its ends achieve the same thermal expansion as the two materials between which the lattice is sandwiched. A MATLAB tool is used to generate images of the undeformed and deformed lattices to verify their behavior and various examples are provided as case studies. The theory provided is also verified and validated using finite element analysis and experimentation. C1 [Hopkins, Jonathan B.; Shaw, Lucas A.] Univ Calif Los Angeles, Mech & Aerosp Engn, Los Angeles, CA 90095 USA. [Weisgraber, Todd H.; Farquar, George R.; Harvey, Christopher D.; Spadaccini, Christopher M.] Lawrence Livermore Natl Lab, Mat Engn Div, Livermore, CA USA. RP Hopkins, JB (reprint author), Univ Calif Los Angeles, Mech & Aerosp Engn, Los Angeles, CA 90095 USA. EM hopkins@seas.ucla.edu; lukeshaw@ucla.edu; weisgraber2@llnl.gov; gfarquar@llnl.gov; harvey1@llnl.gov; spadaccini2@llnl.gov NR 27 TC 0 Z9 0 U1 1 U2 1 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5708-3 PY 2016 AR V02BT03A005 PG 11 WC Engineering, Industrial; Engineering, Mechanical; Operations Research & Management Science SC Engineering; Operations Research & Management Science GA BF0YB UT WOS:000379883800005 ER PT J AU Goueguel, CL Jain, JC McIntyre, DL Carson, CG Edenborn, HM AF Goueguel, Christian L. Jain, Jinesh C. McIntyre, Dustin L. Carson, Cantwell G. Edenborn, Harry M. TI In situ measurements of calcium carbonate dissolution under rising CO2 pressure using underwater laser-induced breakdown spectroscopy SO JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY LA English DT Article ID AQUEOUS-SOLUTIONS; METAL-IONS; SEQUESTRATION; LIBS AB In the present study, we applied underwater laser-induced breakdown spectroscopy (underwater LIBS) for rapid in situ measurements of calcium carbonate (CaCO3) dissolution as a function of CO2 pressure (pCO(2)). A pulsed Nd:YAG laser at 1064 nm was used to produce gaseous plasma in the fluid surrounding a pressed pellet of CaCO3 powder. The ensuing plasma emission was spectrally analyzed, and the intensity of the calcium emission line at 422.67 nm was used to monitor Ca2+ cation released to the water. Barium emission line at 455.40 nm was simultaneously recorded as an internal standard to calibrate calcium signal intensity. The study shows that relatively strong and well-resolved spectral lines of both Ca2+ and Ba2+ cations can be obtained in CO2-saturated water. More importantly, the results show that underwater LIBS is capable of performing quantitative analysis at elevated pCO(2), with an estimated Ca2+ detection limit of about 9 ppm over 50-350 bar. In the solution with the initially added CaCO3 pellet, the concentration of Ca2+ increases by a factor of 2 as pCO(2) increases from 50 to 150 bar and remains nearly constant when pCO(2) is further increased up to 350 bar. Finally, our study provides evidence that underwater LIBS could be a useful tool to investigate/monitor carbonate dissolution (at low ppm levels) in various geochemical applications. C1 [Goueguel, Christian L.; Carson, Cantwell G.; Edenborn, Harry M.] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. [Jain, Jinesh C.] AECOM Technol Corp, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. [McIntyre, Dustin L.] US DOE, Natl Energy Technol Lab, Morgantown, WV 26507 USA. RP Goueguel, CL (reprint author), US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. EM christian.goueguel@netl.doe.gov FU National Energy Technology Laboratory, U.S. Department of Energy FX The authors thank Herve K. Sanghapi from the Institute for Clean Energy Technology at Mississippi State University for his assistance in collecting the data, and Jonathan W. Lekse from the National Energy Technology Laboratory for assisting with preparation of calcium carbonate pellets. This project was supported in part by an appointment to the Research Participation Program at the National Energy Technology Laboratory, U.S. Department of Energy, administered by the Oak Ridge Institute for Science and Education. NR 12 TC 0 Z9 0 U1 6 U2 7 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0267-9477 EI 1364-5544 J9 J ANAL ATOM SPECTROM JI J. Anal. At. Spectrom. PY 2016 VL 31 IS 7 BP 1374 EP 1380 DI 10.1039/c6ja00086j PG 7 WC Chemistry, Analytical; Spectroscopy SC Chemistry; Spectroscopy GA DQ8XF UT WOS:000379494300002 ER PT J AU Tarolli, JG Naes, BE Garcia, BJ Fischer, AE Willingham, D AF Tarolli, Jay G. Naes, Benjamin E. Garcia, Benjamin J. Fischer, Ashley E. Willingham, David TI High resolution isotopic analysis of U-bearing particles via fusion of SIMS and EDS images SO JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY LA English DT Article ID ION MASS-SPECTROMETRY; NUCLEAR SAFEGUARDS; TOF-SIMS; PROBE; SEM AB Image fusion of secondary ion mass spectrometry (SIMS) images and X-ray elemental maps from energy-dispersive spectroscopy (EDS) was performed to facilitate the isolation and re-analysis of isotopically unique U-bearing particles where the highest precision SIMS measurements are required. Image registration, image fusion and particle micromanipulation were performed on a subset of SIMS images obtained from a large area pre-screen of a particle distribution from a sample containing a mixture of several certified reference materials (CRM) U129A, U015, U150, U500 and U850, as well as a standard reference material (SRM) 8704 (Buffalo River Sediment) to simulate particles collected on swipes during routine inspections of declared uranium enrichment facilities by the International Atomic Energy Agency (IAEA). In total, fourteen particles, ranging in size from 5-15 mm, were isolated and re-analyzed by SIMS in multi-collector mode identifying nine particles of CRM U129A, one of U150, one of U500 and three of U850. These identifications were made based on the measured isotopic composition which was accurate to a few percent of the certified value and which proved to be consistent with the respective National Institute of Standards and Technology (NIST) certified atom percent values for U-234, U-235, U-236 and U-238 for the (c)orresponding CRMs. This work represents the first use of image fusion for nuclear safeguards application, resulting in improved accuracy and precision of isotope ratio measurements for U-bearing particles. Implementation of image fusion is essential for the identification of particles of interest that fall below the spatial resolution of the SIMS images. C1 [Tarolli, Jay G.; Naes, Benjamin E.; Garcia, Benjamin J.; Fischer, Ashley E.; Willingham, David] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Tarolli, JG (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM jay.tarolli@pnnl.gov OI Willingham, David/0000-0002-7166-8994 NR 35 TC 0 Z9 0 U1 6 U2 7 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0267-9477 EI 1364-5544 J9 J ANAL ATOM SPECTROM JI J. Anal. At. Spectrom. PY 2016 VL 31 IS 7 BP 1472 EP 1479 DI 10.1039/c6ja00149a PG 8 WC Chemistry, Analytical; Spectroscopy SC Chemistry; Spectroscopy GA DQ8XF UT WOS:000379494300013 ER PT J AU Li, MM Liu, YT Ni, W Liu, F Feng, HR Zhang, YM Liu, TT Zhang, HT Wan, XJ Kan, B Zhang, Q Russell, TP Chen, YS AF Li, Miaomiao Liu, Yongtao Ni, Wang Liu, Feng Feng, Huanran Zhang, Yamin Liu, Tingting Zhang, Hongtao Wan, Xiangjian Kan, Bin Zhang, Qian Russell, Thomas P. Chen, Yongsheng TI A simple small molecule as an acceptor for fullerene-free organic solar cells with efficiency near 8% SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID OPEN-CIRCUIT VOLTAGE; ELECTRON-ACCEPTORS; 10-PERCENT EFFICIENCY; PHOTOVOLTAICS; MORPHOLOGY; MOIETIES AB A simple small molecule acceptor named DICTF, with fluorene as the central block and 2-(2,3-dihydro-3-oxo-1H-inden-1-ylidene) propanedinitrile as the end-capping groups, has been designed for fullerene-free organic solar cells. The new molecule was synthesized from widely available and inexpensive commercial materials in only three steps with a high overall yield of similar to 60%. Fullerene-free organic solar cells with DICTF as the acceptor material provide a high PCE of 7.93%. C1 [Li, Miaomiao; Liu, Yongtao; Feng, Huanran; Zhang, Yamin; Liu, Tingting; Zhang, Hongtao; Wan, Xiangjian; Kan, Bin; Chen, Yongsheng] Nankai Univ, State Key Lab, Tianjin 300071, Peoples R China. [Li, Miaomiao; Liu, Yongtao; Feng, Huanran; Zhang, Yamin; Liu, Tingting; Zhang, Hongtao; Wan, Xiangjian; Kan, Bin; Chen, Yongsheng] Nankai Univ, Inst Elementoorgan Chem, Collaborat Innovat Ctr Chem Sci & Engn Tianjin, Sch Mat Sci & Engn, Tianjin 300071, Peoples R China. [Li, Miaomiao; Liu, Yongtao; Ni, Wang; Feng, Huanran; Zhang, Yamin; Zhang, Hongtao; Wan, Xiangjian; Zhang, Qian; Chen, Yongsheng] Nankai Univ, Key Lab Funct Polymer Mat, Tianjin 300071, Peoples R China. [Li, Miaomiao; Liu, Yongtao; Ni, Wang; Feng, Huanran; Zhang, Yamin; Zhang, Hongtao; Wan, Xiangjian; Zhang, Qian; Chen, Yongsheng] Nankai Univ, Ctr Nanoscale Sci & Technol, Inst Polymer Chem, Coll Chem, Tianjin 300071, Peoples R China. [Liu, Feng; Russell, Thomas P.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Russell, Thomas P.] Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA. RP Zhang, HT; Chen, YS (reprint author), Nankai Univ, State Key Lab, Tianjin 300071, Peoples R China.; Zhang, HT; Chen, YS (reprint author), Nankai Univ, Inst Elementoorgan Chem, Collaborat Innovat Ctr Chem Sci & Engn Tianjin, Sch Mat Sci & Engn, Tianjin 300071, Peoples R China.; Zhang, HT; Chen, YS (reprint author), Nankai Univ, Key Lab Funct Polymer Mat, Tianjin 300071, Peoples R China.; Zhang, HT; Chen, YS (reprint author), Nankai Univ, Ctr Nanoscale Sci & Technol, Inst Polymer Chem, Coll Chem, Tianjin 300071, Peoples R China. EM htzhang@nankai.edu.cn; yschen99@nankai.edu.cn RI Zhang, Hongtao/O-8232-2016; Liu, Feng/J-4361-2014 OI Liu, Feng/0000-0002-5572-8512 FU MoST [2014CB643502]; NSFC [51373078, 51422304, 91433101]; PCSIRT [IRT1257]; Tianjin city [13RCGFGX01121]; Polymer-Based Materials for Harvesting Solar Energy (PhaSE), an Energy Frontier Research Center - U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0001087] FX The authors gratefully acknowledge the financial support from MoST (2014CB643502), NSFC (51373078, 51422304 and 91433101), PCSIRT (IRT1257) and Tianjin city (13RCGFGX01121). TPR and FL were supported by Polymer-Based Materials for Harvesting Solar Energy (PhaSE), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Basic Energy Sciences under award number DE-SC0001087. NR 38 TC 8 Z9 8 U1 17 U2 24 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 27 BP 10409 EP 10413 DI 10.1039/c6ta04358e PG 5 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DQ8WX UT WOS:000379493500004 ER PT J AU Li, SX Liu, WQ Li, CZ Liu, F Zhang, YZ Shi, MM Chen, HZ Russell, TP AF Li, Shuixing Liu, Wenqing Li, Chang-Zhi Liu, Feng Zhang, Yingzhu Shi, Minmin Chen, Hongzheng Russell, Thomas P. TI A simple perylene diimide derivative with a highly twisted geometry as an electron acceptor for efficient organic solar cells SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID NON-FULLERENE-ACCEPTOR; POWER CONVERSION EFFICIENCY; SMALL-MOLECULE ACCEPTOR; POLYMER; PERFORMANCE; PHOTOVOLTAICS; DONOR; SEMICONDUCTORS; CHAINS AB Perylene diimide (PDI), which features intense absorption, a low-lying energy level, and high electron mobility, is a promising building block for electron acceptors in organic solar cells (OSCs). However, this planar molecule has a strong tendency to form large aggregates during film formation which strongly limits its OSC performance. Herein, we report a new and simple PDI derivative, B(PDI)(3), in which a central benzene unit is employed to connect three PDI arms. This compact arrangement of sterically bulky PDI moieties leads to a twisted molecular geometry of the resultant structure. This suppresses the strong crystallization tendency of PDI chromophores, owing to the broken molecular coplanarity and symmetry. Therefore, B(PDI) 3 is applied as a non-fullerene acceptor in OSCs, providing a good power conversion efficiency of 5.65% when blended with the PTB7-Th donor. C1 [Li, Shuixing; Liu, Wenqing; Li, Chang-Zhi; Zhang, Yingzhu; Shi, Minmin; Chen, Hongzheng] Zhejiang Univ, MOE Key Lab Macromol Synth & Functionalizat, State Key Lab Silicon Mat, Dept Polymer Sci & Engn, Hangzhou 310027, Zhejiang, Peoples R China. [Liu, Feng] Shanghai Jiao Tong Univ, Dept Phys & Astron, Shanghai 200240, Peoples R China. [Liu, Feng] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Russell, Thomas P.] Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA. RP Shi, MM; Chen, HZ (reprint author), Zhejiang Univ, MOE Key Lab Macromol Synth & Functionalizat, State Key Lab Silicon Mat, Dept Polymer Sci & Engn, Hangzhou 310027, Zhejiang, Peoples R China.; Liu, F (reprint author), Shanghai Jiao Tong Univ, Dept Phys & Astron, Shanghai 200240, Peoples R China.; Liu, F (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM fengliu82@sjtu.edu.cn; minminshi@zju.edu.cn; hzchen@zju.edu.cn RI Liu, Feng/J-4361-2014 OI Liu, Feng/0000-0002-5572-8512 FU National Natural Science Foundation of China [21474088, 51561145001]; Zhejiang Province Natural Science Foundation [LR13E030001]; Joint NSFC-ISF Research Program; Israel Science Foundation [51561145001]; U.S. Office of Naval Research [N00014-15-1-2244]; DOE, Office of Science, and Office of Basic Energy Sciences FX M. Shi and H. Chen would like to gratefully acknowledge the financial support from the National Natural Science Foundation of China (No. 21474088) and the Zhejiang Province Natural Science Foundation (No. LR13E030001). This work is also supported by the Joint NSFC-ISF Research Program, jointly funded by the National Natural Science Foundation of China and the Israel Science Foundation (No. 51561145001). FL and TPR 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 52 TC 18 Z9 18 U1 16 U2 27 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 27 BP 10659 EP 10665 DI 10.1039/c6ta04232e PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DQ8WX UT WOS:000379493500035 ER PT J AU Gorai, P Toberer, ES Stevanovic, V AF Gorai, Prashun Toberer, Eric S. Stevanovic, Vladan TI Computational identification of promising thermoelectric materials among known quasi-2D binary compounds SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID METAL DICHALCOGENIDES; THERMAL-CONDUCTIVITY; SEMICONDUCTORS; PERFORMANCE; DESIGN; SNSE AB Quasi low-dimensional structures are abundant among known thermoelectric materials, primarily because of their low lattice thermal conductivities. In this work, we have computationally assessed the potential of 427 known binary quasi-2D structures in 272 different chemistries for thermoelectric performance. To assess the thermoelectric performance, we employ an improved version of our previously developed descriptor for thermoelectric performance [Yan et al., Energy Environ. Sci., 2015, 8, 983]. The improvement is in the explicit treatment of van der Waals interactions in quasi-2D materials, which leads to significantly better predictions of their crystal structures and lattice thermal conductivities. The improved methodology correctly identifies known binary quasi-2D thermoelectric materials such as Sb2Te3, Bi2Te3, SnSe, SnS, InSe, and In2Se3. As a result, we propose candidate quasi-2D binary materials, a number of which have not been previously considered for thermoelectric applications. C1 [Gorai, Prashun; Toberer, Eric S.; Stevanovic, Vladan] Colorado Sch Mines, Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Stevanovic, V (reprint author), Colorado Sch Mines, Natl Renewable Energy Lab, Golden, CO 80401 USA. EM Vladan.Stevanovic@nrel.gov FU NSF DMR program [1334713]; US Department of Energy [DE-AC36-08GO28308]; NREL's LDRD program [06591403]; Department of Energy's Office of Energy Efficiency and Renewable Energy; NREL FX We acknowledge support from the NSF DMR program, grant no. 1334713. This work was supported in part by the US Department of Energy under contract No. DE-AC36-08GO28308 to NREL and through NREL's LDRD program under grant No. 06591403. The research was performed using computational resources sponsored by the Department of Energy's Office of Energy Efficiency and Renewable Energy and located at the NREL. NR 37 TC 4 Z9 4 U1 27 U2 37 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 28 BP 11110 EP 11116 DI 10.1039/c6ta04121c PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DQ8PH UT WOS:000379473100043 ER PT J AU Provino, A Smetana, V Paudyal, D Gschneidner, KA Mudring, AV Pecharsky, VK Manfrinetti, P Putti, M AF Provino, Alessia Smetana, Volodymyr Paudyal, Durga Gschneidner, Karl A., Jr. Mudring, Anja-Verena Pecharsky, Vitalij K. Manfrinetti, Pietro Putti, Marina TI Gd3Ni2 and Gd3CoxNi2-x: magnetism and unexpected Co/Ni crystallographic ordering SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Article ID CRYSTAL-STRUCTURE; REFRIGERATION; SYSTEMS; DY3NI2; PHASE; GD AB The crystal structure, composition and physical properties of Gd3Ni2, which was earlier reported to exist in the Gd-Ni system without any details of its structure and properties, have been determined. This rare earth binary compound is a high-temperature phase: it forms via a peritectic reaction at 988 K (715 degrees C) and decomposes below approximate to 923 K (650 degrees C). The compound can be retained at room temperature as a metastable phase by quenching after high temperature annealing. Gd3Ni2 crystallizes in the monoclinic Dy3Ni2 structure type [mS20, C2/m (No. 12), Z = 4; with lattice parameters a = 13.418(3) angstrom, b = 3.720(1) angstrom, c = 9.640(2) angstrom, beta = 106.250(3)degrees]. Ni can be substituted by Co up to 50% (i.e. up to and including Gd3CoNi) with no change in the structural prototype; the substitution of Co for Ni stabilizes the R3CoxNi2-x phases down to room temperature. The crystal structure, magnetic properties and magnetocaloric effect (MCE) have been investigated for both Gd3Ni2 and the related Gd3CoxNi2-x solid solution alloys (0 <= x <= 1). The crystal structure of the Gd3CoNi is a ternary ordered derivative of the monoclinic Dy3Ni2-type, where Co fully occupies only one of the two 4i Wyckoff sites available for the transition metal. To the best of our knowledge, this is the first example of an intermetallic phase showing ordered site occupations by the chemically quite similar elements Co and Ni. All compounds show long range ferromagnetic ordering, with T-C progressively increasing from 147 K (for Gd3Ni2) to 176 K (for Gd3CoNi) as a cubic function of the Co content. Evidence of Co contributing to the magnetic interactions in these compounds has been found. First-principles total energy calculations predicted the ordered occupation of Co and Ni at the crystallographic sites of Gd3CoNi, which was later confirmed by single crystal X-ray diffraction. The increased conduction electronic state (3d) exchange splitting at the Fermi level supports the experimentally observed enhanced Curie temperature in Gd3CoNi compared to Gd3Ni2. C1 [Provino, Alessia; Smetana, Volodymyr; Paudyal, Durga; Gschneidner, Karl A., Jr.; Mudring, Anja-Verena; Pecharsky, Vitalij K.; Manfrinetti, Pietro] Iowa State Univ, Div Mat Sci & Engn, US Dept Energy, Ames Lab, Ames, IA 50011 USA. [Provino, Alessia; Manfrinetti, Pietro] Univ Genoa, Dept Chem, Via Dodecaneso 31, I-16146 Genoa, Italy. [Provino, Alessia; Manfrinetti, Pietro; Putti, Marina] Inst SPIN CNR, Corso Perrone 24, I-16152 Genoa, Italy. [Smetana, Volodymyr; Gschneidner, Karl A., Jr.; Mudring, Anja-Verena; Pecharsky, Vitalij K.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. [Putti, Marina] Univ Genoa, Dept Phys, Via Dodecaneso 33, I-16146 Genoa, Italy. RP Provino, A (reprint author), Iowa State Univ, Div Mat Sci & Engn, US Dept Energy, Ames Lab, Ames, IA 50011 USA.; Provino, A (reprint author), Univ Genoa, Dept Chem, Via Dodecaneso 31, I-16146 Genoa, Italy.; Provino, A (reprint author), Inst SPIN CNR, Corso Perrone 24, I-16152 Genoa, Italy. EM alessia.provino@spin.cnr.it RI Putti, Marina/N-2844-2014; Smetana, Volodymyr/C-1340-2015 OI Putti, Marina/0000-0002-4529-1708; FU US Department of Energy (DOE), Office of Science, Basic Energy Sciences Programs, Materials Science and Engineering Division; US DOE [DE-AC02-07CH11358] FX This work was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences Programs, Materials Science and Engineering Division. The phase identification, phase characterization and analysis of thermal stability of the compounds were performed at the Department of Chemistry (University of Genova). The structural determination, physical property measurements and theoretical calculations were carried out at the Ames Laboratory, which is operated for the US DOE by Iowa State University under contract No. DE-AC02-07CH11358. NR 47 TC 0 Z9 0 U1 3 U2 7 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 2016 VL 4 IS 25 BP 6078 EP 6089 DI 10.1039/c6tc01035k PG 12 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DP8AF UT WOS:000378719600023 ER PT J AU Bevelhimer, MS Deng, ZD Scherelis, C AF Bevelhimer, Mark S. Deng, Z. Daniel Scherelis, Constantin TI Characterizing large river sounds: Providing context for understanding the environmental effects of noise produced by hydrokinetic turbines SO JOURNAL OF THE ACOUSTICAL SOCIETY OF AMERICA LA English DT Article ID AMBIENT NOISE; SHIP NOISE; FISH; COMMUNICATION; DESIGN; IMPACT AB Underwater noise associated with the installation and operation of hydrokinetic turbines in rivers and tidal zones presents a potential environmental concern for fish and marine mammals. Comparing the spectral quality of sounds emitted by hydrokinetic turbines to natural and other anthropogenic sound sources is an initial step at understanding potential environmental impacts. Underwater recordings were obtained from passing vessels and natural underwater sound sources in static and flowing waters. Static water measurements were taken in a lake with minimal background noise. Flowing water measurements were taken at a previously proposed deployment site for hydrokinetic turbines on the Mississippi River, where sounds created by flowing water are part of all measurements, both natural ambient and anthropogenic sources. Vessel sizes ranged from a small fishing boat with 60 hp outboard motor to an 18-unit barge train being pushed upstream by tugboat. As expected, large vessels with large engines created the highest sound levels, which were, on average, 40 dB greater than the sound created by an operating hydrokinetic turbine. A comparison of sound levels from the same sources at different distances using both spherical and cylindrical sound attenuation functions suggests that spherical model results more closely approximate observed sound attenuation. C1 [Bevelhimer, Mark S.; Scherelis, Constantin] Oak Ridge Natl Lab, Div Environm Sci, POB 2008, Oak Ridge, TN 37831 USA. [Deng, Z. Daniel] Pacific Northwest Natl Lab, Energy & Environm Directorate, POB 999,MSIN K9-33, Richland, WA 99354 USA. [Scherelis, Constantin] Univ Maine, Sch Marine Sci, 5741 Libby Hall,Room 219, Orono, ME 04469 USA. RP Bevelhimer, MS (reprint author), Oak Ridge Natl Lab, Div Environm Sci, POB 2008, Oak Ridge, TN 37831 USA. EM bevelhimerms@ornl.gov RI Deng, Daniel/A-9536-2011 OI Deng, Daniel/0000-0002-8300-8766 FU United States Department of Energy's (DOE) Office of Energy Efficiency and Renewable Energy, Water Power Program; U.S. Department of Energy [DE-AC05-00OR22725] FX Max Cange helped collect field recordings. Scientific Solutions Inc. and Ocean Renewable Power Company provided the sound recording of the TidGen turbine. Colleagues at the Pacific Northwest National Laboratory provided the sound recording equipment and sound analysis software. Jocelyn Brown-Saracino, Samantha Bickel, and Glenn Cada provided valuable comments on an early draft of this manuscript. This research was supported by the United States Department of Energy's (DOE) Office of Energy Efficiency and Renewable Energy, Water Power Program. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. NR 45 TC 0 Z9 0 U1 8 U2 13 PU ACOUSTICAL SOC AMER AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 0001-4966 EI 1520-8524 J9 J ACOUST SOC AM JI J. Acoust. Soc. Am. PD JAN PY 2016 VL 139 IS 1 BP 85 EP 92 DI 10.1121/1.4939120 PG 8 WC Acoustics; Audiology & Speech-Language Pathology SC Acoustics; Audiology & Speech-Language Pathology GA DQ9ZO UT WOS:000379568000011 PM 26827007 ER PT J AU Iddir, H Bareno, J Benedek, R AF Iddir, Hakim Bareno, Javier Benedek, Roy TI Stability of Li- and Mn-Rich Layered-Oxide Cathodes within the First-Charge Voltage Plateau SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID LITHIUM-ION BATTERIES; REVERSIBLE OXYGEN PARTICIPATION; X-RAY-DIFFRACTION; STRUCTURAL TRANSFORMATION; ELECTRON-MICROSCOPY; REDOX PROCESSES; LOCAL-STRUCTURE; ENERGY DENSITY; ANIONIC REDOX; CAPACITY AB Li and Mn rich layered oxides xLi(2)MnO(3)center dot(1-x)LiMO2 enable high capacity and energy density Li-ion batteries, but undergo structural transformations during the first charge that degrade their performance, and result in Voltage Fade upon cycling. First-principles density-functional-theory simulations reveal atomic transformations that occur in the bulk during the first charge. The simulations and experiment (particularly XRD) show that the O and Mn sublattices remain intact during the early part of the voltage plateau, and significant transformations occur only well into the voltage plateau, with perhaps close to half of the Li in the Li2MnO3 domains removed. That Voltage Fade is actually observed experimentally for a first charge with only minimal activation (extending only slightly beyond the onset of the voltage plateau) may be a consequence of surface and interface instabilities. Implications for the achievement of high energy-density, low-fade battery operation are discussed. (C) 2016 The Electrochemical Society. All rights reserved. C1 [Iddir, Hakim; Bareno, Javier; Benedek, Roy] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Benedek, R (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM benedek@anl.gov FU Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; Applied Battery Research Program of the Office of Vehicle Technologies, U.S. Department of Energy; [DE-AC02-06CH11357] FX We are grateful to Zonghai Chen, and others in the Argonne Battery Department, for helpful discussions. The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. Computer time allocations at the Fusion Computer Facility, Argonne National Laboratory and at EMSL Pacific Northwest National Laboratory are gratefully acknowledged. 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. This work was supported by the Applied Battery Research Program of the Office of Vehicle Technologies, U.S. Department of Energy. NR 42 TC 1 Z9 1 U1 6 U2 15 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2016 VL 163 IS 8 BP A1784 EP A1789 DI 10.1149/2.0011609jes PG 6 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA DR1TO UT WOS:000379688000040 ER PT J AU Kim, SU Perdue, B Apblett, CA Srinivasan, V AF Kim, Sun Ung Perdue, Brian Apblett, Christopher A. Srinivasan, Venkat TI Understanding Performance Limitations to Enable High Performance Magnesium-Ion Batteries SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID RECHARGEABLE MG BATTERIES; CRYSTAL-STRUCTURE; CHEVREL PHASES; ELECTROLYTE-SOLUTIONS; ENERGY-STORAGE; INSERTION CELL; MGXMO6T8 T; LITHIUM; INTERCALATION; DEPOSITION AB A mathematical model was developed to investigate the performance limiting factors of Mg-ion battery with a Chevrel phase (MgxMo6S8) cathode and a Mg metal anode. The model was validated using experimental data from the literature [Cheng et al., Chem. Mater., 26, 4904 (2014)]. Two electrochemical reactions of the Chevrel phase with significantly different kinetics and solid diffusion were included in the porous electrode model, which captured the physics sufficiently well to generate charge curves of five rates (0.1C-2C) for two different particle sizes. Limitation analysis indicated that the solid diffusion and kinetics in the higher-voltage plateau limit the capacity and increase the overpotential in the Cheng et al.'s thin (20-mu m) electrodes. The model reveals that the performance of the cells with reasonable thickness would also be subject to electrolyte-phase limitations. The simulation also suggested that the polarization losses on discharge will be lower than that on charge, because of the differences in the kinetics and solid diffusion between the two reactions of the Chevrel phase. (C) The Author(s) 2016. Published by ECS. This is an open access article distributed under the terms of the Creative Commons Attribution 4.0 License (CC BY, http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse of the work in any medium, provided the original work is properly cited. All rights reserved. C1 [Kim, Sun Ung; Perdue, Brian; Apblett, Christopher A.; Srinivasan, Venkat] Argonne Natl Lab, Joint Ctr Energy Storage Res, 9700 S Cass Ave, Argonne, IL 60439 USA. [Kim, Sun Ung; Srinivasan, Venkat] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Perdue, Brian; Apblett, Christopher A.] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87106 USA. RP Srinivasan, V (reprint author), Argonne Natl Lab, Joint Ctr Energy Storage Res, 9700 S Cass Ave, Argonne, IL 60439 USA.; Srinivasan, V (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM Vsrinivasan@lbl.gov FU Joint Center for Energy Storage Research, an Energy Innovation Hub - U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES); U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported as part of the Joint Center for Energy Storage Research, an Energy Innovation Hub funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES). 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. Authors appreciate Cheng et al. at the Pacific Northwest National Laboratory for providing the data for the analysis. NR 47 TC 0 Z9 0 U1 17 U2 28 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2016 VL 163 IS 8 BP A1535 EP A1542 DI 10.1149/2.0321608jes PG 8 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA DR1TO UT WOS:000379688000007 ER PT J AU Pan, BF Huang, JH Sa, NY Brombosz, SM Vaughey, JT Zhang, L Burrell, AK Zhang, ZC Liao, C AF Pan, Baofei Huang, Jinhua Sa, Niya Brombosz, Scott M. Vaughey, John T. Zhang, Lu Burrell, Anthony K. Zhang, Zhengcheng Liao, Chen TI MgCl2: The Key Ingredient to Improve Chloride Containing Electrolytes for Rechargeable Magnesium-Ion Batteries SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID STABILITY; WINDOW; MG2+ AB The effect of MgCl2 on a series of chloride containing magnesium electrolytes was investigated. In the presence of extra MgCl2, the electrochemical properties of Grignard reagents (RMgCl, R = Ph, Et, iPr) were significantly improved, and the advantage of MgCl2 was further demonstrated in Mg-Mo6S8 rechargeable batteries with improved capacities and much smaller over-potentials. MgCl2 was then further proven to be a powerful reagent to improve the performance of well-established strong Lewis acid derived magnesium electrolytes including the "all-phenyl" complex (APC) and alkoxide-based magnesium electrolytes. The results suggest that MgCl2 salt is a very important species to benefit all chloride containing electrolytes for rechargeable magnesium-ion batteries. (C) 2016 The Electrochemical Society. All rights reserved. C1 [Pan, Baofei; Huang, Jinhua; Sa, Niya; Vaughey, John T.; Zhang, Lu; Burrell, Anthony K.; Zhang, Zhengcheng; Liao, Chen] Argonne Natl Lab, Chem Sci & Engn Div, Joint Ctr Energy Storage Res, 9700 S Cass Ave, Argonne, IL 60439 USA. [Brombosz, Scott M.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Pan, BF (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Joint Ctr Energy Storage Res, 9700 S Cass Ave, Argonne, IL 60439 USA. EM panb@anl.gov; liaoc@anl.gov RI SA, NIYA/E-8521-2017 FU Joint Center for Energy Storage Research, an Energy Innovation Hub - U.S. Department of Energy, Office of Science, Basic Energy Sciences; [DE-AC02-06CH11357] FX This work was supported as part of the Joint Center for Energy Storage Research, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences. The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract no. DE-AC02-06CH11357. The electron microscopy was accomplished at the Electron Microscopy Center at Argonne National Laboratory. NR 19 TC 3 Z9 3 U1 15 U2 22 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2016 VL 163 IS 8 BP A1672 EP A1677 DI 10.1149/2.0821608jes PG 6 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA DR1TO UT WOS:000379688000025 ER PT J AU Reinholz, EL Roberts, SA Apblett, CA Lechman, JB Schunk, PR AF Reinholz, Emilee L. Roberts, Scott A. Apblett, Christopher A. Lechman, Jeremy B. Schunk, P. Randall TI Composition and Manufacturing Effects on Electrical Conductivity of Li/FeS2 Thermal Battery Cathodes SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID MICRO-COMPUTED TOMOGRAPHY; ELECTRODE PERFORMANCE; FINITE-ELEMENT; PYRITE FES2; FUEL-CELL; FLUID AB Electrical conductivity is key to the performance of thermal battery cathodes. In this work we present the effects of manufacturing and processing conditions on the electrical conductivity of Li/FeS2 thermal battery cathodes. We use finite element simulations to compute the conductivity of three-dimensional microcomputed tomography cathode microstructures and compare results to experimental impedance spectroscopy measurements. A regression analysis reveals a predictive relationship between composition, processing conditions, and electrical conductivity; a trend which is largely erased after thermally-induced deformation. The trend applies to both experimental and simulation results, although is not as apparent in simulations. This research is a step toward a more fundamental understanding of the effects of processing and composition on thermal battery component microstructure, properties, and performance. (C) The Author(s) 2016. Published by ECS. This is an open access article distributed under the terms of the Creative Commons Attribution Non-Commercial No Derivatives 4.0 License (CC BY-NC-ND, http://creativecommons.org/licenses/by-nc-nd/4.0/),which permits non-commercial reuse, distribution, and reproduction in any medium, provided the original work is not changed in any way and is properly cited. For permission for commercial reuse, please email: oa@electrochem.org. All rights reserved. C1 [Reinholz, Emilee L.; Roberts, Scott A.; Apblett, Christopher A.; Lechman, Jeremy B.; Schunk, P. Randall] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Reinholz, Emilee L.; Schunk, P. Randall] Univ New Mexico, Albuquerque, NM 87185 USA. RP Reinholz, EL (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.; Reinholz, EL (reprint author), Univ New Mexico, Albuquerque, NM 87185 USA. EM elreinh@sandia.gov RI Roberts, Scott/C-1158-2009 OI Roberts, Scott/0000-0002-4196-6771 FU U.S. Department of Energy's National Nuclear Security Administration [DEAC04-94AL85000] 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 DEAC04-94AL85000. NR 31 TC 1 Z9 1 U1 5 U2 11 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2016 VL 163 IS 8 BP A1723 EP A1729 DI 10.1149/2.1191608jes PG 7 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA DR1TO UT WOS:000379688000032 ER PT J AU Tornheim, A Trask, SE Zhang, ZC AF Tornheim, Adam Trask, Stephen E. Zhang, Zhengcheng TI Evaluation of Electrolyte Oxidation Stability on Charged LiNi0.5Co0.2Mn0.3O2 Cathode Surface through Potentiostatic Holds SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID LITHIUM-ION BATTERIES; MANGANESE OXIDE CATHODE; INTERFACE SEI FILM; HIGH-VOLTAGE; ELECTROCHEMICAL PERFORMANCE; LINI0.5MN1.5O4 CATHODES; CELLS; SPECTROSCOPY; TEMPERATURE; CARBONATE AB The electrolyte oxidation rate was measured at 4.6 V vs. Li+/Li for a NCM/LTO full cell at temperatures ranging from room temperature to 55 degrees C. A large (similar to 2.5) N/P ratio was used in electrode fabrication to enable a stable reference in the Li4Ti5O12 electrode for both cycling and the potentiostatic hold regimes. LTO was used to prevent electrolyte reduction from contributing to the signal, as well as providing a stable impedance. For the alkyl carbonate electrolyte used, oxidation rate at room temperature to 45 degrees C approximately ranged from 1-2 mu A, as measured during the terminal 4.2 hours of a 60 hour potentiostatic hold. Many cells aged at 55 degrees C indicated increasing, unstable currents. Upon the completion of the hold, the cells were cycled to evaluate the effect of the hold and analyzed with AC impedance spectroscopy. Higher temperatures during the potentiostatic hold led to lower capacities during post-aging cycling, as well as higher impedance as measured with EIS. (C) 2016 The Electrochemical Society. All rights reserved. C1 [Tornheim, Adam; Trask, Stephen E.; Zhang, Zhengcheng] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Zhang, ZC (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM zzhang@anl.gov FU Vehicle Technologies Program, Hybrid and Electric Systems, David Howell and Peter Faguy at the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy; DOE Office of Vehicle Technologies [DE-AC02-06CH11357] FX Support from the Vehicle Technologies Program, Hybrid and Electric Systems, David Howell and Peter Faguy at the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, is gratefully acknowledged. This work was performed under the auspices of the DOE Office of Vehicle Technologies, under Contract No. DE-AC02-06CH11357. The electrodes in this study were fabricated in the Cell Analysis, Modeling, and Prototyping (CAMP) Facility's cell fabrication dry room lab utilizing pilot scale semi-automated equipment. NR 42 TC 0 Z9 0 U1 9 U2 14 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2016 VL 163 IS 8 BP A1717 EP A1722 DI 10.1149/2.1051608jes PG 6 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA DR1TO UT WOS:000379688000031 ER PT J AU Gandomi, YA Edmundson, MD Busby, FC Mench, MM AF Gandomi, Yasser Ashraf Edmundson, M. D. Busby, F. C. Mench, Matthew M. TI Water Management in Polymer Electrolyte Fuel Cells through Asymmetric Thermal and Mass Transport Engineering of the Micro-Porous Layers SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID REDOX FLOW BATTERY; MICROPOROUS LAYER; ELECTROOSMOTIC DRAG; CONTACT RESISTANCE; INSERTION CELL; MEMBRANE; MODEL; DIFFUSION; PEMFCS; CONDUCTIVITY AB For polymer electrolyte fuel cells (PEFCs) operating at very high current, prevention of anode dry-out through enhanced back flux of water and restriction of evaporation is required. In this work, back flux of water to the anode is engineered using an asymmetric anode and cathode micro-porous layer (MPL) configuration. Extensive experimental tests have been conducted to study the impact of thermal and mass transport resistances on the net water flux coefficient for extremes of wet and dry operating conditions. The net water drag co-efficient was measured in the range of -0.17 to +0.18 depending on the operating conditions and material configurations. A simplified model has also been developed to investigate the effect of temperature gradient on the net water drag coefficient. It is shown that with an asymmetric configuration, the net flux of water can be reversed under certain conditions, greatly enhancing high current density performance. For wet operating conditions, the cell configuration with asymmetric mass transport resistance can be utilized to tailor the back flux of water. For dry operating conditions, the thermal resistance is the key controlling parameter to affect the net water drag. (C) The Author(s) 2016. Published by ECS. This is an open access article distributed under the terms of the Creative Commons Attribution Non-Commercial No Derivatives 4.0 License (CC BY-NC-ND, http://creativecommons.org/licenses/by-nc-nd/4.0/), which permits non-commercial reuse, distribution, and reproduction in any medium, provided the original work is not changed in any way and is properly cited. For permission for commercial reuse, please email: oa@electrochem.org. All rights reserved. C1 [Gandomi, Yasser Ashraf; Mench, Matthew M.] Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Electrochem Energy Storage & Convers Lab, Knoxville, TN 37996 USA. [Edmundson, M. D.; Busby, F. C.] WL Gore & Assoc Inc, Elkton, MD 21921 USA. [Mench, Matthew M.] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA. RP Mench, MM (reprint author), Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Electrochem Energy Storage & Convers Lab, Knoxville, TN 37996 USA.; Mench, MM (reprint author), Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA. EM mmench@utk.edu FU Department of Energy (DOE) [DE-FC36-086018052]; University of Tennessee FX The Authors thank for the financial support for this work from the Department of Energy (DOE), project number: DE-FC36-086018052 "Manufacturing of Low-cost, Durable Membrane Electrode Assemblies Engineered for Rapid Conditioning".; Yasser Ashraf Gandomi would also like to acknowledge University of Tennessee for providing a Chancellors Graduate Fellowship. The authors also thank W. L. Gore for providing the materials and Dr. A. K. Srouji and M. P. Manahan for their useful discussions. NR 53 TC 1 Z9 1 U1 5 U2 5 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2016 VL 163 IS 8 BP F933 EP F944 DI 10.1149/2.1331608jes PG 12 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA DR1TO UT WOS:000379688000112 ER PT J AU Li, N Demkowicz, M Mara, N Wang, YQ Misra, A AF Li, Nan Demkowicz, Michael Mara, Nathan Wang, Yongqiang Misra, Amit TI Hardening due to Interfacial He Bubbles in Nanolayered Composites SO MATERIALS RESEARCH LETTERS LA English DT Article DE Interfacial He bubbles; dislocation slip transmission; interface shear resistance ID RADIATION-DAMAGE; HELIUM; METALS; DISLOCATION; IRRADIATION; MULTILAYERS; MECHANISMS; EMBRITTLEMENT; NUCLEATION; MIGRATION AB A series of helium (He) implantations with varying energies and doses were used to introduce bubbles into interfaces in Cu/Mo, Cu/V and Cu/Nb nanolayered composites. Micro-pillar compression testing revealed that the interfacial He bubbles give rise to modest hardening as compared to those in grain interiors. The flow stress enhancement is proportional to the strength of the un-implanted sample. We discuss the influence of the structure of the interfacial dislocation network, the shear resistance of the interfaces, and atomic-level interface steps on hardening. Interfaces with higher density of misfit dislocation intersections and lower shear resistance tend to provide greater hardening. C1 [Li, Nan; Mara, Nathan] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Demkowicz, Michael] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Wang, Yongqiang] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. [Mara, Nathan] Los Alamos Natl Lab, Inst Mat Sci, Los Alamos, NM 87545 USA. [Misra, Amit] Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA. RP Li, N (reprint author), Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. EM nanli@lanl.gov RI Li, Nan /F-8459-2010; OI Li, Nan /0000-0002-8248-9027; Mara, Nathan/0000-0002-9135-4693 FU Center for Materials at Irradiation and Mechanical Extremes, an Energy Frontier Research Center - US Department of Energy, Office of Science, Office of Basic Energy Sciences [2008LANL1026]; Los Alamos National Laboratory Directed Research and Development project [20150567ER]; U.S. Department of Energy (DOE) Office of Science [DE-AC52-06NA25396] FX This work was sponsored by the Center for Materials at Irradiation and Mechanical Extremes, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number 2008LANL1026. N.L. and Y.Q.W. are also grateful for the partial support provided by Los Alamos National Laboratory Directed Research and Development project 20150567ER. Micro-pillar compression was performed at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Los Alamos National Laboratory (Contract DE-AC52-06NA25396). The authors thank J.K. Baldwin for sputter deposition. NR 56 TC 0 Z9 0 U1 6 U2 9 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 2166-3831 J9 MATER RES LETT JI Mater. Res. Lett. PY 2016 VL 4 IS 2 BP 75 EP 82 DI 10.1080/21663831.2015.1110730 PG 8 WC Materials Science, Multidisciplinary SC Materials Science GA DQ8ZH UT WOS:000379499700002 ER PT J AU Muntifering, B Blair, SJ Gong, C Dunn, A Dingreville, R Qu, JM Hattar, K AF Muntifering, Brittany Blair, Sarah Jane Gong, Cajer Dunn, Aaron Dingreville, Remi Qu, Jianmin Hattar, Khalid TI Cavity Evolution at Grain Boundaries as a Function of Radiation Damage and Thermal Conditions in Nanocrystalline Nickel SO MATERIALS RESEARCH LETTERS LA English DT Article DE In situ TEM; Radiation; Helium Implantation; Cavity Evolution; Nanocrystalline Nickel ID NANOSTRUCTURED FERRITIC ALLOYS; NEUTRON-IRRADIATED NICKEL; SITU ION IRRADIATION; VOID FORMATION; HELIUM BUBBLES; DEGREES-C; IMPLANTATION; FISSION; GROWTH; COPPER AB Enhanced radiation tolerance of nanostructured metals is attributed to the high density of interfaces that can absorb radiation-induced defects. Here, cavity evolution mechanisms during cascade damage, helium implantation, and annealing of nanocrystalline nickel are characterized via in situ transmission electron microscopy (TEM). Films subjected to self-ion irradiation followed by helium implantation developed evenly distributed cavity structures, whereas films exposed in the reversed order developed cavities preferentially distributed along grain boundaries. Post-irradiation annealing and orientation mapping demonstrated uniform cavity growth in the nanocrystalline structure, and cavities spanning multiple grains. These mechanisms suggest limited ability to reduce swelling, despite the stability of the nanostructure. C1 [Muntifering, Brittany; Blair, Sarah Jane; Gong, Cajer; Dunn, Aaron; Dingreville, Remi; Hattar, Khalid] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Muntifering, Brittany; Qu, Jianmin] Northwestern Univ, Dept Civil & Environm Engn, Evanston, IL 60208 USA. [Blair, Sarah Jane] Univ New Mexico, Dept Chem Engn, Albuquerque, NM 87131 USA. [Gong, Cajer] Carnegie Mellon Univ, Dept Mat Sci & Engn, Pittsburgh, PA 15213 USA. [Dunn, Aaron] George W Woodruff Sch Mech Engn, Georgia Inst Technol, UMI Georgia Tech CNRS 2958, F-57070 Metz, France. [Qu, Jianmin] Tufts Univ, Sch Engn, Medford, MA 02155 USA. RP Hattar, K (reprint author), Sandia Natl Labs, Albuquerque, NM 87185 USA. EM khattar@sandia.gov OI Dingreville, Remi/0000-0003-1613-695X FU US Department of Energy's Nuclear Energy University Program [DE-NE0000678]; NSF; U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES); U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work is primarily supported by the US Department of Energy's Nuclear Energy University Program [DE-NE0000678]. SJB was supported through NSF-Funded STEP Program at the University of New Mexico. Work by CG and KH was partially supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES). 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 32 TC 0 Z9 0 U1 6 U2 7 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 2166-3831 J9 MATER RES LETT JI Mater. Res. Lett. PY 2016 VL 4 IS 2 BP 96 EP 103 DI 10.1080/21663831.2015.1121165 PG 8 WC Materials Science, Multidisciplinary SC Materials Science GA DQ8ZH UT WOS:000379499700005 ER PT J AU Blaby-Haas, CE Castruita, M Fitz-Gibbon, ST Kropat, J Merchant, SS AF Blaby-Haas, Crysten E. Castruita, Madeli Fitz-Gibbon, Sorel T. Kropat, Janette Merchant, Sabeeha S. TI Ni induces the CRR1-dependent regulon revealing overlap and distinction between hypoxia and Cu deficiency responses in Chlamydomonas reinhardtii SO METALLOMICS LA English DT Article; Proceedings Paper CT International Symposium on Metallomics CY SEP 09-12, 2015 CL Beijing, PEOPLES R CHINA ID GENE-EXPRESSION; COPPER-DEFICIENCY; TRANSCRIPTIONAL REGULATION; METAL HOMEOSTASIS; CADMIUM TOXICITY; IRON; NICKEL; HYDROXYLASES; PROTEIN; STRESS AB The selectivity of metal sensors for a single metal ion is critical for cellular metal homeostasis. A suite of metal-responsive regulators is required to maintain a prescribed balance of metal ions ensuring that each apoprotein binds the correct metal. However, there are cases when non-essential metals ions disrupt proper metal sensing. An analysis of the Ni-responsive transcriptome of the green alga Chlamydomonas reinhardtii reveals that Ni artificially turns on the CRR1-dependent Cu-response regulon. Since this regulon also responds to hypoxia, a combinatorial transcriptome analysis was leveraged to gain insight into the mechanisms by which Ni interferes with the homeostatic regulation of Cu and oxygen status. Based on parallels with the effect of Ni on the hypoxic response in animals, we propose that a possible link between Cu, oxygen and Ni sensing is an as yet uncharacterized prolyl hydroxylase that regulates a co-activator of CRR1. This analysis also identified transcriptional responses to the pharmacological activation of the Cu-deficiency regulon. Although the Ni-responsive CRR1 regulon is composed of 56 genes (defined as the primary response), 259 transcripts responded to Ni treatment only when a copy of the wild-type CRR1 gene was present. The genome-wide impact of CRR1 target genes on the transcriptome was also evident from the 210 transcripts that were at least 2-fold higher in the crr1 strain, where the abundance of many CRR1 targets was suppressed. Additionally, we identified 120 transcripts that responded to Ni independent of CRR1 function. The putative functions of the proteins encoded by these transcripts suggest that high Ni results in protein damage. C1 [Blaby-Haas, Crysten E.; Castruita, Madeli; Fitz-Gibbon, Sorel T.; Kropat, Janette; Merchant, Sabeeha S.] Univ Calif Los Angeles, Dept Chem & Biochem, 607 Charles E Young Dr East, Los Angeles, CA 90095 USA. [Fitz-Gibbon, Sorel T.] Univ Calif Los Angeles, Dept Mol Cell & Dev Biol, Los Angeles, CA 90095 USA. [Merchant, Sabeeha S.] Univ Calif Los Angeles, Inst Genom & Prote, 611 Charles E Young Dr East, Los Angeles, CA 90095 USA. RP Blaby-Haas, CE; Merchant, SS (reprint author), Univ Calif Los Angeles, Dept Chem & Biochem, 607 Charles E Young Dr East, Los Angeles, CA 90095 USA.; Merchant, SS (reprint author), Univ Calif Los Angeles, Inst Genom & Prote, 611 Charles E Young Dr East, Los Angeles, CA 90095 USA.; Blaby-Haas, CE (reprint author), Brookhaven Natl Lab, Dept Biol, 50 Bell Ave,Bldg 463, Upton, NY 11973 USA. EM cblaby@bnl.gov; merchant@chem.ucla.edu OI Blaby, Crysten/0000-0002-1583-1291 FU National Institutes of Health (NIH) [GM092473, GM42143]; Individual Kirschstein National Research Service Award [GM100753]; Office of Biological and Environmental Research of the Department of Energy FX This work was supported by the National Institutes of Health (NIH) (GM092473 (for RNA-Seq analysis) and GM42143 to SSM). CB-H acknowledges support from an Individual Kirschstein National Research Service Award (GM100753) and the Office of Biological and Environmental Research of the Department of Energy. NR 54 TC 0 Z9 0 U1 0 U2 1 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1756-5901 EI 1756-591X J9 METALLOMICS JI Metallomics PY 2016 VL 8 IS 7 BP 679 EP 691 DI 10.1039/c6mt00063k PG 13 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA DR0BF UT WOS:000379572300007 PM 27172123 ER PT J AU Simonson, T Roux, B AF Simonson, Thomas Roux, Benoit TI Concepts and protocols for electrostatic free energies SO MOLECULAR SIMULATION LA English DT Article DE Free energy simulation; Coulomb potential; molecular dynamics; Ewald summation; dielectric relaxation ID MOLECULAR-DYNAMICS SIMULATIONS; PERIODIC BOUNDARY-CONDITIONS; IMPLICIT SOLVENT MODELS; FINITE-SIZE CORRECTIONS; ENZYME ACTIVE-SITE; REORGANIZATION ENERGY; COMPUTER-SIMULATIONS; POISSON-BOLTZMANN; CHARGED MOLECULES; IONIC HYDRATION AB Electrostatic free energies play an essential role in numerous biomolecular processes occurring in solution. Difficulties arise when the long-range Coulomb interaction is computed for idealised infinite simulation models with periodic boundary conditions. To maintain a neutral simulation box and a finite per-box energy, a neutralising charge density or 'gellium' is commonly used, leading to amean box potential that is constrained to be rigorously equal to zero at all times. Thus, in considering quantities such as ion solvation free energy, the potential drop to move from solvent into the usual, gas phase reference state is missing. In fact, for an infinite molecular system, the electrostatic potential itself is not uniquely defined, but takes the form of an infinite series that is only conditionally convergent. This leads to several possible computational conventions that give different values for the potential and field, all mathematically valid. For experimentally measurable quantities, however, unique results are obtained when sufficiently large simulation boxes are utilised. These concepts are detailed, as well as a fundamental, linear response theoretical framework that provides qualitative understanding of the physical processes involved, especially dielectric relaxation of the environment in response to a new solute charge. Illustrative applications to ligand binding and biomolecular electron transfer are described. C1 [Simonson, Thomas] Ecole Polytech, CNRS, UMR7654, Biochim Lab, Palaiseau, France. [Roux, Benoit] Univ Chicago, Dept Biochem & Mol Biol, 920 E 58Th St, Chicago, IL 60637 USA. [Roux, Benoit] Argonne Natl Lab, Biosci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Simonson, T (reprint author), Ecole Polytech, CNRS, UMR7654, Biochim Lab, Palaiseau, France.; Roux, B (reprint author), Univ Chicago, Dept Biochem & Mol Biol, 920 E 58Th St, Chicago, IL 60637 USA.; Roux, B (reprint author), Argonne Natl Lab, Biosci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM thomas.simonson@polytechnique.fr; roux@uchicago.edu FU National Science Foundation [MCB-1517221] FX This work was supported by [grant number MCB-1517221] from the National Science Foundation (B.R.). NR 89 TC 3 Z9 3 U1 6 U2 11 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 0892-7022 EI 1029-0435 J9 MOL SIMULAT JI Mol. Simul. PY 2016 VL 42 IS 13 SI SI BP 1090 EP 1101 DI 10.1080/08927022.2015.1121544 PG 12 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA DQ9SX UT WOS:000379550700006 ER PT J AU Gamborino, D del-Castillo-Negrete, D Martinell, JJ AF Gamborino, Diana del-Castillo-Negrete, Diego Martinell, Julio J. TI Multi-scale statistical analysis of coronal solar activity SO NONLINEAR PROCESSES IN GEOPHYSICS LA English DT Article ID SPATIOTEMPORAL ANALYSIS; TEMPERATURE; DECOMPOSITION; FIELDS; FLARES AB Multi-filter images from the solar corona are used to obtain temperature maps that are analyzed using techniques based on proper orthogonal decomposition (POD) in order to extract dynamical and structural information at various scales. Exploring active regions before and after a solar flare and comparing them with quiet regions, we show that the multi-scale behavior presents distinct statistical properties for each case that can be used to characterize the level of activity in a region. Information about the nature of heat transport is also to be extracted from the analysis. C1 [Gamborino, Diana; Martinell, Julio J.] Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, A Postal 70-543, Mexico City, DF, Mexico. [del-Castillo-Negrete, Diego] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Martinell, JJ (reprint author), Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, A Postal 70-543, Mexico City, DF, Mexico. EM martinel@nucleares.unam.mx OI Martinell, Julio J/0000-0002-2728-220X; del-Castillo-Negrete, Diego/0000-0001-7183-801X FU DGAPA-UNAM project [IN109115]; CONACyT project [152905]; Oak Ridge National Laboratory for US Department of Energy [DE-AC05-00OR22725] FX We thank Alejandro Lara for his assistance with the use of SolarSoft and IDL. We acknowledge the use of a SolarSoft package developed by M. Aschwanden to obtain temperature maps. This work was partially supported by the DGAPA-UNAM IN109115 and CONACyT 152905 projects. Diego del-Castillo-Negrete acknowledges support from the Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. NR 32 TC 0 Z9 0 U1 2 U2 3 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1023-5809 J9 NONLINEAR PROC GEOPH JI Nonlinear Process Geophys. PY 2016 VL 23 IS 4 BP 175 EP 188 DI 10.5194/npg-23-175-2016 PG 14 WC Geochemistry & Geophysics; Meteorology & Atmospheric Sciences SC Geochemistry & Geophysics; Meteorology & Atmospheric Sciences GA DQ7ZP UT WOS:000379428800002 ER PT J AU Jesche, A Fix, M Kreyssig, A Meier, WR Canfield, PC AF Jesche, A. Fix, M. Kreyssig, A. Meier, W. R. Canfield, P. C. TI X-Ray diffraction on large single crystals using a powder diffractometer SO PHILOSOPHICAL MAGAZINE LA English DT Article DE X-Ray diffraction; single crystal; lattice parameter determination; powder diffractometer ID SILICON AB Information on the lattice parameter of single crystals with known crystallographic structure allows for estimations of sample quality and composition. In many cases, it is sufficient to determine one lattice parameter or the lattice spacing along a certain, high-symmetry direction, e.g. in order to determine the composition in a substitution series by taking advantage of Vegard's rule. Here we present a guide to accurate measurements of single crystals with dimensions ranging from 200m up to several millimetres using a standard powder diffractometer in Bragg-Brentano geometry. The correction of the error introduced by the sample height and the optimisation of the alignment are discussed in detail. In particular for single crystals with a plate-like habit, the described procedure allows for measurement of the lattice spacings normal to the plates with high accuracy on a timescale of minutes. C1 [Jesche, A.; Fix, M.] Univ Augsburg, Inst Phys, Ctr Elect Correlat & Magnetism, Augsburg, Germany. [Jesche, A.; Kreyssig, A.; Meier, W. R.; Canfield, P. C.] Iowa State Univ, Ames Lab, Ames, IA USA. [Kreyssig, A.; Meier, W. R.; Canfield, P. C.] Iowa State Univ, Dept Phys & Astron, Ames, IA USA. RP Jesche, A (reprint author), Univ Augsburg, Inst Phys, Ctr Elect Correlat & Magnetism, Augsburg, Germany.; Jesche, A (reprint author), Iowa State Univ, Ames Lab, Ames, IA USA. EM anton.jesche@physik.uni-augsburg.de FU Deutsche Forschungsgemeinschaft [JE 748/1-1]; U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering; U.S. Department of Energy [DE-AC02-07CH11358] FX This work was supported by the Deutsche Forschungsgemeinschaft through the Emmy-Noether program [grant number JE 748/1-1]; the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering; the research was performed at the Ames Laboratory. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University [contract number DE-AC02-07CH11358]. NR 12 TC 2 Z9 2 U1 6 U2 7 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 2016 VL 96 IS 20 BP 2115 EP 2124 DI 10.1080/14786435.2016.1192725 PG 10 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA DR4CZ UT WOS:000379850400003 ER PT B AU Elliott, AM Momen, AM Benedict, M Kiggans, J AF Elliott, Amelia M. Momen, Ayyoub Mehdizadeh Benedict, Michael Kiggans, James GP ASME TI EXPERIMENTAL STUDY OF THE MAXIMUM RESOLUTION AND PACKING DENSITY ACHIEVABLE IN SINTERED AND NON-SINTERED BINDER-JET 3D PRINTED STEEL MICROCHANNELS SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 2A LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME AB Developing high-resolution 3D printed metallic microchannels is a challenge especially when there is an essential need for high packing density of the primary metal. While high packing density could be achieved by heating the structure to the' sintering temperature, some heat sensitive applications require other strategies to improve the packing density of primary metal. In this study the goal is to develop microchannels with high green (bound) or pack densities on the scale of 100-300 microns which have a robust mechanical structure. Binder-jet 3D printing is an additive manufacturing process in which droplets of binder are deposited via inkjet into a bed of powder. By repeatedly spreading thin layers of powder and depositing binder into the appropriate 2D profiles, complex 3D objects can be created one layer at time. Microchannels with features on the order of 500 microns were fabricated via binder jetting of steel powder and then sintered and/or infiltrated with a secondary material. The droplet volume of the inkjet-deposited binder was varied along with the print orientation. The resolution of the process, the subsequent features sizes of the microchannels, and the overall microchannel quality were studied as a function of droplet volume, orientation, and infiltration level. C1 [Elliott, Amelia M.; Momen, Ayyoub Mehdizadeh; Kiggans, James] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Benedict, Michael] Gen Elect Appliances, Louisville, KY USA. RP Elliott, AM (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RI kiggans, james/E-1588-2017 OI kiggans, james/0000-0001-5056-665X NR 14 TC 0 Z9 0 U1 7 U2 10 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5735-9 PY 2016 AR UNSP V02AT02A019 PG 5 WC Engineering, Mechanical SC Engineering GA BF0WP UT WOS:000379702900019 ER PT B AU Siahpush, A O'Brien, J Crepeau, J AF Siahpush, Ali O'Brien, James Crepeau, John GP ASME TI SIMPLE HEAT TRANSFER EXPERIMENT TO EVALUATE THE SOLID/LIQUID PHASE CHANGE THERMAL ENERGY STORAGE SYSTEM SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 5 LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME AB A detailed experimental freezing study, designed for undergraduate students, has been carried out to evaluate the heat transfer performance of a solid/liquid phase-change thermal energy storage system. The test vessel system, experimental procedure and results, and analytical solutions are discussed. The phase-change material (PCM) is contained in a vertically oriented test cylinder that is cooled at its outside boundary, resulting in radially inward freezing. Detailed quantitative time-dependent volumetric temperature distributions and freeze-front motion and shape data were experimentally obtained. To fully understand the behavior of the eicosane, four freezing tests were performed with different temperature set points as low as 10 degrees C. In the analysis, results of a test in which molten eicosane, initially at 50 degrees C, was solidified and brought to a fmal temperature of 10 degrees C are presented. In the freezing case study, a mathematical model based on a one-dimensional analysis, which considered heat conduction as the only mode of heat transfer was developed. The phase-change medium, 99% pure eicosane (C20H42) was chosen as the PCM. Eicosane is desirable because its fusion temperature is just slightly higher than ambient temperature (36.5 degrees C), which is convenient for phase-change experimentation. Low-temperature heating can be used to melt the PCM and ambient-temperature cooling can be used to re-freeze it. To evaluate the inward radius of fusion, several analytical and experimental approaches were considered. These approaches were (1) experimental method; (2) conduction model; (3) integral method; and (4) cumulative heat transfer method. Comparison of these methods reveals excellent agreement. In most cases, the heat transfer estimated from the freezing-front analysis was slightly higher than the heat transfer evaluated from the time-series data. The largest discrepancy occurs at fifty minutes into the experiment (10.7%). C1 [Siahpush, Ali] Southern Utah Univ, Cedar City, UT 84720 USA. [O'Brien, James] Idaho Natl Lab, Idaho Falls, ID USA. [Crepeau, John] Univ ID, Moscow, ID USA. [Siahpush, Ali] Ferris State Univ, Big Rapids, MI USA. RP Siahpush, A (reprint author), Southern Utah Univ, Cedar City, UT 84720 USA. EM alisiahpush@suu.edu; james.obrien@inl.gov; crepeau@uidaho.edu NR 16 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5742-7 PY 2016 AR V005T05A025 PG 8 WC Engineering, Mechanical SC Engineering GA BF0WX UT WOS:000379703600025 ER PT B AU Akbas, S Martinez-Quiroga, V Aydogan, F Ougouag, AM Allison, C AF Akbas, Sabahattin Martinez-Quiroga, Victor Aydogan, Fatih Ougouag, Abderrafi M. Allison, Chris GP ASME TI SURVEY OF COUPLING SCHEMES IN TRADITIONAL COUPLED NEUTRONICS AND THERMAL-HYDRAULICS CODES SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 6B LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME ID SAFETY SYSTEM CODES; BWR TURBINE TRIP; VALIDATION; EQUATIONS; IMPLEMENTATION; RELAP5/PARCS; KINETICS; FEATURES AB The design and the analysis of nuclear power plants (NPPs) require computational codes to predict the behavior of the NPP nuclear components and other systems (i.e., reactor core, primary coolant system, emergency core cooling system, etc.). Coupled calculations are essential to the conduct of deterministic safety assessments. Inasmuch as the physical phenomena that govern the performance of a nuclear reactor are always present simultaneously, ideally computational modeling of a nuclear reactor should include coupled codes that represent all of the active physical phenomena. Such multi-physics codes are under development at several institutions and are expected to become operational in the future. However, in the interim, integrated codes that incorporate modeling capabilities for two to three physical phenomena will remain useful. For example, in the conduct of safety analyses, of paramount importance are codes that couple neutronics and thermal-hydraulics, especially transient codes. Other code systems of importance to safety analyses are those that couple primary system thermal-hydraulics to fission product chemistry, neutronics to fuel performance, containment behavior and structural mechanics to thermal-hydraulics, etc. This paper surveys the methods used traditionally in the coupling of neutronic and thermal-hydraulics codes. The neutron kinetics codes are used for computing the space-time evolution of the neutron flux and, hence, of the power distribution. The thermal-hydraulics codes, which compute mass, momentum and energy transfers, model the coolant flow and the temperature distribution. These codes can be used to compute the neutronic behavior and the thermal hydraulic states separately. However, the need to account with fidelity for the dynamic feedback between the two sets of properties (via temperature and density effects on the cross section inputs into the neutronics codes) and the requirement to model realistically the transient response of nuclear power plants and to assess the associated emergency systems and procedures imply the necessity of modeling the neutronic and thermal-hydraulics simultaneously within. a coupled code system. The focus of this paper is a comparison of the methods by which the coupling between neutron kinetics and thermal-hydraulics treatments has been traditionally achieved in various code systems. As discussed in the last section, the modern approaches to multi-physics code development are beyond the scope of this paper. From the field of the most commonly used coupled neutron kinetic-thermal-hydraulics codes, this study selected for comparison the coupled codes RELAP5-3D (NESTLE), TRACE/PARCS, RELAP5/PARCS, ATHLET/DYN3D, RELAP5/SCDAPSIM/MOD4.0/NESTLE. The choice was inspired by how widespread the use of the codes is, but was limited by time availability. Thus, the selection of codes is not to be construed as exhaustive, nor is there any implication of priority about the methods used by the various codes. These codes were developed by a variety of institutions (universities, research centers, and laboratories) geographically located away from each other. Each of the research group that developed these coupled code systems used its own combination of initial codes as well as different methods and assumptions in the coupling process. For instance, all these neutron kinetics codes solve the few-groups neutron diffusion equations. However, the data they use may be based on different lattice physics codes. The neutronics solvers may use different methods, ranging from point kinetics method (in some versions of RELAP5) to nodal expansion methods (NEM), to semi-analytic nodal methods, to the analytic nodal method (ANM). Similarly, the thermal hydraulics codes use several different approaches: different number of coolant fields, homogenous equilibrium model, separate flow model, different numbers of conservation equations, etc. Therefore, not only the physical models but also the assumptions of the coupled codes and coupling techniques vary significantly. This paper compares coupled codes qualitatively and quantitatively. The results of this study are being used both to guide the selection of appropriate coupled codes and to identify further developments into coupled codes. C1 [Akbas, Sabahattin; Aydogan, Fatih] Univ Idaho, Ctr Adv Studies, Idaho Falls, ID 83402 USA. [Akbas, Sabahattin] Bozok Univ, Sci & Technol Applicat & Res Ctr, Yozgat, Turkey. [Martinez-Quiroga, Victor; Allison, Chris] Innovat Syst Software, Idaho Falls, ID USA. [Ougouag, Abderrafi M.] Idaho Natl Lab, Idaho Falls, ID USA. RP Akbas, S (reprint author), Univ Idaho, Ctr Adv Studies, Idaho Falls, ID 83402 USA. NR 74 TC 0 Z9 0 U1 1 U2 1 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5744-1 PY 2016 AR V06BT07A027 PG 18 WC Engineering, Mechanical SC Engineering GA BF0WU UT WOS:000379703400027 ER PT B AU Hawkes, GL Sterbentz, JW Pham, BT AF Hawkes, Grant L. Sterbentz, James W. Pham, Binh T. GP ASME TI SENSITIVITY EVALUATION OF THE AGR 3-4 EXPERIMENT THERMAL MODEL IRRADIATED IN THE ADVANCED TEST REACTOR SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 6B LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME AB A temperature sensitivity evaluation has been performed on a thermal model for the AGR-3/4 fuel experiment on an individual capsule. The experiment was irradiated in the Advanced Test Reactor (ATR) at the Idaho National Laboratory (INL). Four TRISO fuel irradiation experiments are planned for the Advanced Gas Reactor (AGR) Fuel Development and. Qualification Program which supports the development of the Very High Temperature Gas-cooled Reactor under the Next Generation Nuclear Plant project. AGR-3/4 is the third TRISO-particle fuel test of the four planned and is intended to test tri-structural-isotropic (TRISO)-coated, low-enriched uranium oxy-carbide fuel. The AGR-3/4 test was specifically designed to assess fission product transport through various graphite materials. The AGR-3/4 irradiation test in the ATR started in December 2011 and finished in April 2014. Forty-eight (48) TRISO-particle fueled compacts were inserted into 12 separate capsules for the experiment (four compacts per capsule). The purpose of this analysis was to assess the sensitivity of input variables for the capsule thermal model. A series of cases were compared to a base case by varying different input parameters into the ABAQUS finite element thermal model. These input parameters were varied by +/- 10% to show the temperature sensitivity to each parameter. The most sensitive parameter was the compact heat rates, followed by the outer control gap distance and neon gas fraction. Thermal conductivity of the compacts and thermal conductivity of the various graphite layers vary with fast neutron fluence and exhibited moderate sensitivity. The least sensitive parameters were the emissivities of the stainless steel and graphite, along with gamma heat rate in the non-fueled components. Separate sensitivity calculations were performed varying with fast neutron fluence, showing a general temperature rise with an increase in fast neutron fluence. This is a result of the control gas gap becoming larger due to the graphite shrinkage with neutron damage. A smaller sensitivity is due to the thermal conductivity of the fuel compacts with fast neutron fluence. Heat rates and fast neutron fluence were input from a detailed physics analysis using the Monte Carlo N-Particle (MCNP) code. Individual heat rates for each non-fuel component were input as well. A steady-state thermal analysis was performed for each sensitivity calculation. ATR outer shim control cylinders and neck shim rods along with driver fuel power and fuel depletion were incorporated into the physics heat rate calculations. Surface-to-surface radiation heat transfer along with conduction heat transfer through the gas mixture of helium-neon (used for temperature control) was used in the sensitivity calculations. C1 [Hawkes, Grant L.; Sterbentz, James W.; Pham, Binh T.] Idaho Natl Lab, Idaho Falls, ID 83402 USA. RP Hawkes, GL (reprint author), Idaho Natl Lab, Idaho Falls, ID 83402 USA. NR 13 TC 0 Z9 0 U1 1 U2 1 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5744-1 PY 2016 AR V06BT07A032 PG 10 WC Engineering, Mechanical SC Engineering GA BF0WU UT WOS:000379703400032 ER PT B AU Martinez-Quiroga, V Akbas, S Aydogan, F Ougouag, AM Allison, C AF Martinez-Quiroga, Victor Akbas, Sabahattin Aydogan, Fatih Ougouag, Abderrafi M. Allison, Chris GP ASME TI COUPLING OF RELAP5-SCDAP MOD4.0 AND NEUTRONIC CODES SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 6B LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME DE Nuclear Engineering; Severe Accident; Thermal-Hydraulics; Neutronics; Recriticality; Coupling AB High-fidelity and accurate nuclear system codes play a key role in the design and analysis of complex nuclear power plants, which consist of multiple subsystems, such as the reactor core (and its fuel, burnable poisons, control elements, etc.), the reactor internal structures, the vessel, and the energy conversion subsystem and beyond to grid demand. Most commonly the interplay between these various subsystems is modeled using coupled codes, each of which represents one of the subsystems. And the most common direct coupling is that of thermal hydraulics and neutronics codes. The subject of this paper is the coupling of codes that model not only thermal-hydraulics and neutronics, but also structural components damage. Furthermore; the neutronic component is not limited to the sole core solver. The coupled code system encompasses thermal-hydraulics, material performance of the fuel, neutronic solver, and neutronic data preparation. Thus, this paper presents a framework for coupling RELAP5/SCDAPSIM/MOD4.0 with a suite of neutron kinetics codes that includes NESTLE, DRAGON and a version of the ENDF library. The version of the RELAP5/SCDAPSIM/MOD4.0 code used in this work is one developed by Innovate System Software (ISS) as part of the international SCDAP Development and Training Program (SDTP) for best-estimate analysis to model reactor transients including severe accident phenomena. This RELAP5/SCDAPSIM/MOD4.0 code version is also capable of predicting nuclear fuel performance. It uses nodal power distributions to calculate mechanical and thermal parameters such as heat-up, oxidation and meltdown of fuel rods and control rods, the ballooning and rupture of fuel rod cladding, the release of fission products from fuel rods, and the disintegration of fuel rods into porous debris and molten material. On the neutronics side, this work uses the NESTLE and DRAGON codes. NESTLE is a multi-dimensional static and kinetic neutronic code developed at North Carolina State University. It solves up to four energy groups neutron diffusion equations utilizing the Nodal Expansion Method (NEM) in Cartesian or hexagonal geometry. The DRAGON code, developed at Ecole Polytechnique de Montreal, performs lattice physics calculations based on the neutron transport equation and is capable of using very fine energy group structures. In this work, we have developed a coupling approach to exchange data among the various modules. In the coupling process, the generated nuclear data (in fine multigroup energy structure) are collapsed down into two- or four-group energy structures for use in NESTLE. The neutron kinetics and thermal-hydraulics modules are coupled at each time step by using the cross-section data. The power distribution results of the neutronic calculations are transmitted to the thermal hydraulics code. The spatial distribution of coolant density and the fuel-moderator temperature, which result from the thermal hydraulic calculations, are transmitted back to the neutron kinetics codes and then the loop is closed using new neutronics results. Details of the actual data transfers will be described in the full length paper. C1 [Martinez-Quiroga, Victor; Allison, Chris] Innovat Syst Software, Idaho Falls, ID USA. [Akbas, Sabahattin; Aydogan, Fatih] Univ Idaho, Ctr Adv Studies, Idaho Falls, ID USA. [Akbas, Sabahattin] Bozok Univ, Sci & Technol Applicat & Res Ctr, Yozgat, Turkey. [Ougouag, Abderrafi M.] Idaho Natl Lab, Idaho Falls, ID USA. RP Martinez-Quiroga, V (reprint author), Innovat Syst Software, Idaho Falls, ID USA. NR 12 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5744-1 PY 2016 AR V06BT07A028 PG 8 WC Engineering, Mechanical SC Engineering GA BF0WU UT WOS:000379703400028 ER PT B AU Mohamed, W Roh, HS AF Mohamed, Walid Roh, Hee Seok GP ASME TI INFLUENCE OF MATERIALS PROPERTIES ON THE IRRADIATION BEHAVIOR OF U-10MO MONOLITHIC MINI-PLATES SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 6B LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME DE Monolithic Fuel Plate; U10Mo; Irradiation; Material Properties; Finite Element Analysis AB The DOE/NNSA Conversion [1] Program in the US aims to minimize the use of high enrichment uranium in civilian applications. This initiative is being approached by converting research and test reactors from the use of highly enriched uranium (HEU) to. low enrichment uranium (LEU, <20% 235U) with high density of uranium to achieve stable operation of converted reactors. Among variety of fuel materials investigated to serve in the conversion process, U-Mo based alloys have shown stable and acceptable swelling response under typical operation conditions of research and test reactors. For the conversion of high performance research reactors, a large number of irradiation experiments were conducted to evaluate the mechanical behavior of the U-10Mo monolithic mini-plate; however, it is difficult to investigate all design and operation variables with potential impact on the irradiation behavior of the fuel experimentally. Thus, this study performed Finite Element Analyses (FEA) on a 3-D monolithic plate by changing material properties of components. The material properties considered in this study included thermal, mechanical, and irradiation specific properties of the fuel, cladding, and liner. Among FEA results, higher Young's modulus of cladding material caused a significant decrease in all stress values in the three sections of the monolithic mini-plate. On the other hand, variation in the Young's modulus of Zr-liner showed the minimal effect on the overall mechanical response of the monolithic mini-plate. Results showed that increasing the yield stress of the cladding material directly caused a increase in the maximum stress observed in the cladding section by almost 40 %. Considering the thermal properties of materials in the monolithic plate, maximum and minimum stress in fuel foil were found to either increase or decrease in proportional with the coefficient of thermal expansion of the fuel material. However, variation in the coefficient of thermal expansion in the cladding section caused a remarkable increase in peak stresses in the fuel foil. While mechanical and thermal properties of the foil, liner, and cladding sections are known, other irradiation-dependent properties such as coefficient of irradiation creep of U-10Mo are not firmly determined to date. The mechanical response of L1P756 is being simulated with different values of the coefficient of irradiation creep and the observed "bulging" in the plate will be compared to available post-irradiation measurements. Thus, it will be possible to determine an accurate value of irradiation creep coefficient of U-10Mo which in turn would allow predicting its mechanical behavior under different irradiation conditions. C1 [Mohamed, Walid; Roh, Hee Seok] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Mohamed, W (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM wmohamed@anl.gov NR 8 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5744-1 PY 2016 AR V06BT07A030 PG 14 WC Engineering, Mechanical SC Engineering GA BF0WU UT WOS:000379703400030 ER PT B AU Odukomaiya, A Momen, AM Abu-Heiba, A Gluesenkamp, K Abdelaziz, O Graham, S AF Odukomaiya, Adewale Momen, Ayyoub M. Abu-Heiba, Ahmad Gluesenkamp, Kyle Abdelaziz, Omar Graham, Samuel GP ASME TI TRANSIENT THERMOFLUIDS ANALYSIS OF A GROUND-LEVEL INTEGRATED DIVERSE ENERGY STORAGE (GLIDES) SYSTEM SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 6B LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME ID CONVECTION AB In this work, a novel Ground-Level Integrated Diverse Energy Storage (GLIDES) system which can store energy via input of electricity or heat and deliver dispatchable electricity is presented [1]. The proposed system is low-cost and hybridizes compressed air and pumped-storage approaches that will allow for the off-peak storage of intermittent renewable energy for use during peak times. A detailed control-volume energy analysis of the system is carried out, yielding a set of coupled differential equations which are discretized using a finite difference scheme and used to model the transient response during charging and discharging. The energy analysis includes coupled heat transfer and pressure drop analysis used to predict system losses for more accurate round trip efficiency (RTE) calculations and specific energy density (ED) predictions. Preliminary analysis of the current prototype indicates an electric-to-electric RTEE of 66% (corresponding to shaft-to-shaft mechanical RTEM of 78%) and ED of 2.5 MJ/m(3) of air, given initial air volume and pressure of 2 m(3) and 70 bar. The electric power output ranges from a max of 2.5 kW to a min of 1.2 kW and the output current ranges from a max of approximately 21 amps to approximately 10 amps at 120 V, 60 Hz dispatchable electricity, over a period of approximately 50 minutes. Additionally, it is shown that heat transfer enhancement to the point of a 5-fold increase in air heat transfer rates results in a near 5% improvement in RTEE (70% considering all compOnent losses). Additional component efficiency improvements and efficiency gains due to system scale-up could see higher achievable RTEs. C1 [Odukomaiya, Adewale; Graham, Samuel] Georgia Inst Technol, Atlanta, GA 30332 USA. [Momen, Ayyoub M.; Abu-Heiba, Ahmad; Gluesenkamp, Kyle; Abdelaziz, Omar] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Odukomaiya, A (reprint author), Georgia Inst Technol, Atlanta, GA 30332 USA. NR 22 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5744-1 PY 2016 AR V06BT07A038 PG 9 WC Engineering, Mechanical SC Engineering GA BF0WU UT WOS:000379703400038 ER PT B AU Ozaltun, H AF Ozaltun, Hakan GP ASME TI THE EFFECTS OF FABRICATION INDUCED RESIDUAL STRESS-STRAIN STATES ON THE IRRADIATION PERFORMANCE OF MONOLITHIC MINI-PLATES SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 6B LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME DE Monolithic Fuel Plates; Residual Stresses; Irradiation ID MO ALLOY FUEL AB Effects of initial stress-strain states on irradiation performance of monolithic fuel plates were studied. The monolithic fuel plates consist of a high density low enrichment U-Mo fuel that is encapsulated in an Aluminum cladding. Because the fabrication involves multiple stages, there are concerns, if the irradiation performance of the plates is affected by the pre-irradiation stress-strain states. To investigate these concerns, a representative plate was evaluated for distinct initial stress strain states. First, the foil preparation stage by co-rolling process was simulated. For this, a scaled version of the process was simulated to calculate the stress-strain profiles. These profiles were then used to incorporate initial states for the HIP process. Additional HIP simulations were also considered to evaluate the cases with stress-free foils prior HIP bonding. For the simulation of HIP process with initially stress-free co-rolled foils, several bonding temperatures were considered. Finally, the irradiation processes were simulated for all cases with distinct pre-irradiation stress-strain states. The stress-strain fields from the fabrication process were used to incorporate the initial states for the irradiation simulations. The resulted distortions, stress-strain fields and temperature profiles were extracted at the selected locations. Finally, a comparative evaluation was made to determine the sensitivity of the plate's performance to the pre-irradiation stress-strain states. The irradiation simulations have revealed that the fabrication stresses in the fuel would be relieved relatilvely fast in reactor. The fuel foil would be essentially stress-free during irradiation. The stresses however, would develop at the shutdown stage. For the cladding material, the stresses continue to increase and additional plastic strains are generated as a result of fuel swelling. The study indicated that the stress-strain fields of the plates during irradiation are not affected by the initial stress state of the plates. C1 [Ozaltun, Hakan] Idaho Natl Lab, Idaho Falls, ID 83402 USA. RP Ozaltun, H (reprint author), Idaho Natl Lab, Idaho Falls, ID 83402 USA. EM hakan.ozaltun@inl.gov NR 15 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5744-1 PY 2016 AR V06BT07A029 PG 10 WC Engineering, Mechanical SC Engineering GA BF0WU UT WOS:000379703400029 ER PT B AU Duignan, MR Reigel, MM Imrich, KJ Restivo, ML Fowley, MD AF Duignan, Mark R. Reigel, Marissa M. Imrich, Kenneth J. Restivo, Michael L. Fowley, Mark D. GP ASME TI WEAR LOCATIONS IN STAINLESS STEEL PIPE FITTINGS FROM THE TURBULENT FLOW OF A LIQUID-SOLID SLURRY SO PROCEEDINGS OF THE ASME INTERNATIONAL MECHANICAL ENGINEERING CONGRESS AND EXPOSITION, 2015, VOL 7A LA English DT Proceedings Paper CT ASME International Mechanical Engineering Congress and Exposition (IMECE2015) CY NOV 13-19, 2015 CL Houston, TX SP ASME ID EROSION PREDICTION; VELOCITY; WATER; BEND; PARTICLES; BEHAVIOR; ANGLE AB The United States Depallnlent of Energy (DOE) is building a Waste Treatment Plant (WTP) at the DOE Hanford Site in the state of Washington to process stored radioactive wastes for long-term storage and disposal. The Savannah River National Laboratory (SRNL) is helping resolve technical concerns with the WTP, which are related to piping erosion/corrosion (wear). SRNL is assisting in the design of a flow loop to obtain long term wear rates that will use prototypic simulant chemistry, operating conditions, and materials. The challenge is to accurately measure slurry wear to a pipe wall thickness tolerance of 47 microns/year anywhere in the test flow loop in a timely manner. A first step in such a test is to secure knowledge of high wear locations so that highly sensitive measurement techniques can be incorporated and properly located. Literature exists to help locate such wear locations in pipe and pipe fittings but most of the information deals with slurry flows that have significantly different velocities, different flows steams, e.g., steam, gas-liquid-solids, or made from different materials. To better estimate these high wear rate locations under the WTP conditions a separate pre-test flow loop was constructed and operated. This loop is referred to as the paint loop because it was internally coated with paint, which wears faster than the steel pipe, when a solids-laden slurry is circulated. The test flow conditions were a slurry velocity of 4 m/s in a 0.0762 -m (3-inch) Schedule 40 pipe system, resulting in Reynolds number just above 3 x 10(5), i.e., turbulent flow at a temperature of 25 degrees C. The slurry was a mixture of water and sand, d(50) similar to 199 microns. This paper describes the test paint loop, its operation, and indicates the. high slurry wear locations, as well as a comparison of those locations to existing literature sources. C1 [Duignan, Mark R.; Reigel, Marissa M.; Imrich, Kenneth J.; Restivo, Michael L.; Fowley, Mark D.] Savannah River Nucl Solut, Savannah River Natl Lab, Aiken, SC 29801 USA. RP Duignan, MR (reprint author), Savannah River Nucl Solut, Savannah River Natl Lab, Aiken, SC 29801 USA. NR 44 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5746-5 PY 2016 AR V07AT09A009 PG 11 WC Engineering, Mechanical SC Engineering GA BF0WT UT WOS:000379703300009 ER PT J AU Kim, B Chiu, CY Kang, SJ Kim, KS Lee, GH Chen, Z Ahn, S Yager, KG Ciston, J Nuckolls, C Schiros, T AF Kim, B. Chiu, C. -Y. Kang, S. J. Kim, K. S. Lee, G. -H. Chen, Z. Ahn, S. Yager, K. G. Ciston, J. Nuckolls, C. Schiros, T. TI Vertically grown nanowire crystals of dibenzotetrathienocoronene (DBTTC) on large-area graphene SO RSC ADVANCES LA English DT Article ID EPITAXIAL-GROWTH; ELECTRONIC-STRUCTURE; MONOLAYER GRAPHENE; SURFACE; HETEROSTRUCTURES; ORIENTATION; TEMPLATE; FILMS AB We demonstrate controlled growth of vertical organic crystal nanowires on single layer graphene. Using Scanning Electron Microscopy (SEM), high-resolution transmission electron microscopy (TEM), and Grazing Incidence X-ray Diffraction (GIXD), we probe the microstructure and morphology of dibenzotetrathienocoronene (DBTTC) nanowires epitaxially grown on graphene. The investigation is performed at both the ensemble and single nanowire level, and as a function of growth parameters, providing insight of and control over the formation mechanism. The size, density and height of the nanowires can be tuned via growth conditions, opening new avenues for tailoring three-dimensional (3-D) nanostructured architectures for organic electronics with improved functional performance. C1 [Kim, B.] New Jersey City Univ, Dept Chem, Jersey City, NJ 07305 USA. [Chiu, C. -Y.] PPG Ind Inc, Monroeville Chem Ctr, Monroeville, PA 15146 USA. [Kang, S. J.] Ulsan Natl Inst Sci & Technol, Sch Energy & Chem Engn, Ulsan 608798, South Korea. [Kim, K. S.] Sejong Univ, Dept Phys, Seoul 05006, South Korea. [Kim, K. S.] Sejong Univ, Graphene Res Inst, Seoul 05006, South Korea. [Lee, G. -H.] Yonsei Univ, Dept Mat Sci & Engn, Seoul 03722, South Korea. [Chen, Z.] Emory Univ, Dept Chem, 1515 Pierce Dr, Atlanta, GA 30322 USA. [Ahn, S.] Korea Inst Sci & Technol, Inst Adv Composite Mat, Wonju 565905, South Korea. [Yager, K. G.] Brookhaven Natl Lab, Ctr Funct Mat, Upton, NY 11973 USA. [Ciston, J.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Nuckolls, C.] Columbia Univ, Dept Chem, New York, NY 10027 USA. [Schiros, T.] Columbia Univ, Mat Res Sci & Engn MRSEC, New York, NY 10027 USA. [Schiros, T.] SUNY Fashion Inst Technol, New York, NY 10001 USA. RP Schiros, T (reprint author), Columbia Univ, Mat Res Sci & Engn MRSEC, New York, NY 10027 USA.; Schiros, T (reprint author), SUNY Fashion Inst Technol, New York, NY 10001 USA. EM ts2526@columbia.edu RI Kim, Keun Soo/C-1601-2013; Kim, Kwang/C-7538-2012 OI Kim, Kwang/0000-0002-6929-5359 FU NSF MRSEC program through Columbia in the Center for Precision Assembly of Superstratic and Superatomic Solids [DMR-1420634]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0012704]; Brookhaven National Laboratory at the Center for Functional Nanomaterials [DE-SC0012704]; Basic Science Research Program through NRF funded by the Ministry of Science, ICT Future [2014R1A1A1004632]; Human Resources Program in Energy Technology of the Korea Institute of Energy Technology Evaluation and Planning (KETEP); Ministry of Trade, Industry Energy [20154010200810]; Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Science, ICT and Future Planning [2014R1A1A1006414]; Priority Research Centers Program by the National Research Foundation of Korea (NRF) - Ministry of Education, Science and Technology [2010-0020207] FX Research supported as part of the NSF MRSEC program through Columbia in the Center for Precision Assembly of Superstratic and Superatomic Solids (DMR-1420634); this includes. GIXD measurements performed on beamline 11-3 at the Stanford Synchrotron Radiation Laboratory (SSRL), a national user facility operated by Stanford University on behalf of the U.S. Department of Energy, Office of Basic Energy Sciences, and beamline X-9 at the National Synchrotron Light Source (NSLS), Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-SC0012704. TEM measurements were also performed at Brookhaven National Laboratory at the Center for Functional Nanomaterials, supported under contract number DE-SC0012704. G. H. L was supported by the Basic Science Research Program (2014R1A1A1004632) through NRF funded by the Ministry of Science, ICT & Future and the Human Resources Program in Energy Technology of the Korea Institute of Energy Technology Evaluation and Planning (KETEP), granted financial resource from the Ministry of Trade, Industry & Energy (No. 20154010200810). K. S. Kim was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF; grant number: 2014R1A1A1006414) funded by the Ministry of Science, ICT and Future Planning and Priority Research Centers Program (2010-0020207) by the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science and Technology. NR 29 TC 0 Z9 0 U1 5 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 2016 VL 6 IS 64 BP 59582 EP 59589 DI 10.1039/c6ra04742d PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA DQ6XQ UT WOS:000379350100088 ER PT J AU Liu, XJ Wang, CZ AF Liu, Xiaojie Wang, Cai-Zhuang TI Growth mode and structures of magnetic Mn clusters on graphene SO RSC ADVANCES LA English DT Article ID TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; ATOMIC LAYERS; MORPHOLOGY; METALS AB We present a systematic study of Mn clusters on graphene by first-principles calculations. We show that the growth of Mn on graphene follows a three-dimensional (3D) mode. Both adsorption and attachment energies show that (Mn)(3) and (Mn)(6) on graphene are energetically favorable in the size range (Mn)(1-7). Moreover, the larger formation energy for Mn clusters on graphene implies that the incoming Mn atoms are likely to nucleate and grow into bigger and bigger Mn clusters on graphene. The magnetic moments of (Mn)(1,5,7) on graphene are enhanced by 11%, 186%, and 26% from their values at free-standing clusters, respectively. By contrast, the net magnetic moment of (Mn)(2,3,4,6) on graphene is reduced from that of the corresponding free-standing clusters. The origin of the magnetic moment changes can be attributed to the charge transfer within the Mn clusters and between the clusters and graphene upon adsorption. C1 [Liu, Xiaojie] Northeast Normal Univ, Sch Phys, Ctr Quantum Sci, Changchun 130117, Peoples R China. [Wang, Cai-Zhuang] Iowa State Univ, US Dept Energy, Ames Lab, Dept Phys & Astron, Ames, IA 50011 USA. RP Liu, XJ (reprint author), Northeast Normal Univ, Sch Phys, Ctr Quantum Sci, Changchun 130117, Peoples R China. EM liuxj100@nenu.edu.cn FU US Department of Energy, Office of Science, Basic Energy Sciences, Division of Materials Science and Engineering [DE-AC02-07CH11358]; National Natural Science Foundation of China [11574044]; Science and Technology Department of Jilin Province [20150520088JH] FX Work at Ames Laboratory was supported by the US Department of Energy, Office of Science, Basic Energy Sciences, Division of Materials Science and Engineering, including a grant of computer time at the National Energy Research Scientific Computing Centre (NERSC) in Berkeley, CA under Contract No. DE-AC02-07CH11358. Xiaojie Liu also acknowledges the support by the National Natural Science Foundation of China under Grant No. 11574044 and Science and Technology Department of Jilin Province under Grant No. 20150520088JH.The calculations were also performed on TianHe-1(A) at National Supercomputer Center in Tianjin. NR 41 TC 0 Z9 0 U1 13 U2 17 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 2016 VL 6 IS 69 BP 64595 EP 64604 DI 10.1039/c6ra14763a PG 10 WC Chemistry, Multidisciplinary SC Chemistry GA DQ8ER UT WOS:000379442400051 ER PT J AU Geng, Y Huang, HL Chen, XL Ding, HY Yang, SJ Liu, FD Shan, WP AF Geng, Yang Huang, Haili Chen, Xiaoling Ding, Hongyu Yang, Shijian Liu, Fudong Shan, Wenpo TI The effect of Ce on a high-efficiency CeO2/WO3-TiO2 catalyst for the selective catalytic reduction of NOx with NH3 SO RSC ADVANCES LA English DT Article ID MIXED-OXIDE CATALYST; EXPERIMENTAL MICROKINETIC APPROACH; LOW-TEMPERATURE; NITRIC-OXIDE; TIO2-SUPPORTED V2O5-WO3; CEO2-WO3 CATALYSTS; SUPERIOR CATALYST; DE-NOX; SCR; AMMONIA AB In this study, W0.1TiOx and CeaW0.1TiOx ( a = 0.1, 0.2, 0.5, 1.0) catalysts were prepared by a novel stepwise precipitation approach. The CeaW0.1TiOx catalysts showed much better activities and N-2 selectivity than W0.1TiOx. Particularly, the Ce0.2W0.1TiOx (CeO2/WO3-TiO2) catalyst showed excellent catalytic performance in a broad temperature range from 200 to 450 degrees C, under a high GHSV condition of 400 000 h(-1). Characterizations revealed that the novel preparation approach can achieve highly dispersed Ce species on the surface of the catalyst, and the Ce species could induce enhanced charge imbalance, superior redox functions, and outstanding adsorption and activation properties for NOx and NH3, which is the main reason for the highly efficient NOx abatement capability of the CeO2/WO3-TiO2 catalyst. C1 [Geng, Yang; Huang, Haili; Chen, Xiaoling; Ding, Hongyu; Yang, Shijian; Shan, Wenpo] Nanjing Univ Sci & Technol, Jiangsu Key Lab Chem Pollut Control & Resources R, Sch Environm & Biol Engn, Nanjing 210094, Jiangsu, Peoples R China. [Liu, Fudong] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Liu, Fudong] BASF Corp, 25 Middlesex Essex Turnpike, Iselin, NJ 08830 USA. RP Shan, WP (reprint author), Nanjing Univ Sci & Technol, Jiangsu Key Lab Chem Pollut Control & Resources R, Sch Environm & Biol Engn, Nanjing 210094, Jiangsu, Peoples R China. EM wenposhan@hotmail.com RI 南京理工大学, 环境与生物工程学院/N-7361-2016 FU National Natural Science Foundation of China [51308296]; Fundamental Research Funds for the Central Universities [30920140111012]; Qing Lan Project of Jiangsu Province, China FX We gratefully acknowledge the Financial supports from the National Natural Science Foundation of China (51308296), the Fundamental Research Funds for the Central Universities (30920140111012) and the Qing Lan Project of Jiangsu Province, China. NR 46 TC 0 Z9 0 U1 11 U2 23 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 2016 VL 6 IS 69 BP 64803 EP 64810 DI 10.1039/c6ra06392f PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA DQ8ER UT WOS:000379442400069 ER PT J AU Zeng, XF Borole, AP Pavlostathis, SG AF Zeng, Xiaofei Borole, Abhijeet P. Pavlostathis, Spyros G. TI Performance evaluation of a continuous-flow bioanode microbial electrolysis cell fed with furanic and phenolic compounds SO RSC ADVANCES LA English DT Article ID HYDROGEN GAS-PRODUCTION; BIOELECTROCHEMICAL SYSTEMS; ACETOBACTERIUM-WOODII; EUBACTERIUM-LIMOSUM; WASTE-WATER; FUEL-CELLS; BACTERIA; BIOREFINERY; ELECTRICITY; COMMUNITIES AB Furanic and phenolic compounds, formed during the pretreatment of lignocellulosic biomass, are problematic byproducts in down-stream biofuel processes. A microbial electrolysis cell (MEC) is an alternative technology to handle furanic and phenolic compounds and produce renewable hydrogen (H-2). The present study evaluated the performance of a continuous-flow bioanode MEC fed with furanic and phenolic compounds at different operating conditions. All hydraulic retention times (HRTs) tested (6-24 h) resulted in complete transformation of the parent compounds at an organic loading rate (OLR) of 0.2 g L-1 per d and applied voltage of 0.6 V. Increasing the OLR to 0.8 g L-1 per d at an HRT of 6 h resulted in an increased H-2 production rate from 0.07 to 0.14 L L-anode(-1) per d, but an OLR of 3.2 g L-1 per d did not lead to a higher H-2 production rate. Significant methane production was observed at an OLR of 3.2 g L-1 per d. The lack of increased H-2 production at the highest OLR tested was due to a limited rate of exoelectrogenesis but not fermentation, evidenced by the accumulation of high acetate levels and higher growth of fermenters and methanogens over exoelectrogens. Increasing applied voltage from 0.6 to 1.0 V at an OLR of 3.2 g L-1 per d and HRT of 6 h enhanced exoelectrogenesis and resulted in a 1.7-fold increase of H-2 production. Under all operating conditions, more than 90% of the biomass was biofilm-associated. The present study provides new insights into the performance of continuous-flow bioelectrochemical systems fed with complex waste streams resulting from the pretreatment of lignocellulosic biomass. C1 [Zeng, Xiaofei; Pavlostathis, Spyros G.] Georgia Inst Technol, Sch Civil & Environm Engn, Atlanta, GA 30332 USA. [Borole, Abhijeet P.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Borole, Abhijeet P.] Univ Tennessee, Bredesen Ctr Interdisciplinary Res & Educ, Knoxville, TN 37996 USA. RP Pavlostathis, SG (reprint author), Georgia Inst Technol, Sch Civil & Environm Engn, Atlanta, GA 30332 USA. EM spyros.pavlostathis@ce.gatech.edu OI Borole, Abhijeet/0000-0001-8423-811X FU U.S. Department of Energy, BioEnergy Technologies Office under the Carbon, Hydrogen and Separations Efficiency (CHASE) in Bio-Oil Conversion Pathways program [DE-FOA-0000812]; U.S. Department of Energy [DEAC05-00OR22725] FX We acknowledge funding for this work from the U.S. Department of Energy, BioEnergy Technologies Office under the Carbon, Hydrogen and Separations Efficiency (CHASE) in Bio-Oil Conversion Pathways program, DE-FOA-0000812. The manuscript has been coauthored by UT-Battelle, LLC, under Contract DEAC05-00OR22725 with the U.S. Department of Energy. NR 35 TC 2 Z9 2 U1 8 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 2016 VL 6 IS 70 BP 65563 EP 65571 DI 10.1039/c6ra13735k PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA DR0DI UT WOS:000379577800032 ER PT J AU Nayak, S Zhang, HH Liu, XP Feng, SR Palo, P Nilsen-Hamilton, M Akinc, M Mallapragada, S AF Nayak, Srikanth Zhang, Honghu Liu, Xunpei Feng, Shuren Palo, Pierre Nilsen-Hamilton, Marit Akinc, Mufit Mallapragada, Surya TI Protein patterns template arrays of magnetic nanoparticles SO RSC ADVANCES LA English DT Article ID MAGNETOTACTIC BACTERIA; SOFT LITHOGRAPHY; NANOWIRES; MMS6; NANOCRYSTALS; PRINCIPLES; DEPOSITION; GROWTH; SHAPE AB Controlling the morphology of magnetic nanoparticles and their spatial arrangement is crucial for manipulating their functional properties. The commonly available inorganic processes for the synthesis of uniform magnetic nanoparticles typically require extreme reaction conditions such as high temperatures or harsh reagents, rendering them unsuitable for making functionalized magnetic nanoparticles with tunable properties controlled by biomolecules. Biomimetic procedures, inspired by the production of uniform magnetite and greigite crystals in magnetotactic bacteria, provide an alternative method, which can allow synthesis and spatial arrangement under ambient conditions. Mms6, an amphiphilic protein found in magnetosome membranes in Magnetospirillum magneticum strain AMB-1, can control the morphology of magnetite nanoparticles, both in vivo and in vitro. In this work, we have demonstrated the patterning of Mms6 and the formation of patterns of magnetic nanoparticles on selective regions of surfaces by directed self-assembly and control over surface chemistry, enabling facile spatial control in applications such as high density data storage and biosensors. Using microcontact printing we have obtained various patterns of 1-octadecane thiol (ODT) and protein resistant poly(ethylene glycol) methyl ether thiol (PEG) layers on gold surfaces. Atomic force microscopy (AFM) and fluorescence microscopy studies show the patterning of Mms6 on the ODT patterns and not on the PEG regions. Magnetic nanoparticles were grown on these surfaces by a co-precipitation method over immobilized protein. AFM and scanning electron microscopy (SEM) results show the localized growth of magnetic nanocrystals selectively on the Mms6 template, which in turn was determined by the ODT regions. Magnetic force measurements were conducted to assess the localization of magnetic nanoparticles on the pattern. C1 [Nayak, Srikanth; Zhang, Honghu; Liu, Xunpei; Feng, Shuren; Palo, Pierre; Nilsen-Hamilton, Marit; Akinc, Mufit; Mallapragada, Surya] Ames Lab, Div Mat Sci & Engn, Ames, IA 50011 USA. [Nayak, Srikanth; Liu, Xunpei; Mallapragada, Surya] Iowa State Univ, Dept Chem & Biol Engn, Ames, IA 50011 USA. [Zhang, Honghu; Akinc, Mufit] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. [Feng, Shuren; Palo, Pierre; Nilsen-Hamilton, Marit] Iowa State Univ, Roy J Carver Dept Biochem Biophys & Mol Biol, Ames, IA 50011 USA. RP Mallapragada, S (reprint author), Ames Lab, Div Mat Sci & Engn, Ames, IA 50011 USA.; Mallapragada, S (reprint author), Iowa State Univ, Dept Chem & Biol Engn, Ames, IA 50011 USA. EM suryakm@iastate.edu FU U.S. Department of Energy, Office of the Basic Energy Sciences, Division of Materials Sciences and Engineering; U.S. Department of Energy [DE-AC02-06CH11357]; U.S. Department of Energy by Iowa State University [DE-AC02-07CH11358] FX We thank Dapeng Jing and Warren Straszheim of the Materials Analysis and Research Laboratory, Iowa State University, for helping us collect the XPS data and SEM data respectively, and Zach Njus of the Department of Electrical and Computer Engineering, Iowa State University for helping in making the PDMS stamps. Fluorescence microscopy and AFM were done at Roy J. Carver Laboratory for Ultrahigh Resolution Biological Microscopy, Iowa State University. Research at Ames Laboratory was supported by the U.S. Department of Energy, Office of the Basic Energy Sciences, Division of Materials Sciences and Engineering. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract Number DE-AC02-07CH11358. The use of Magnetic Force Microscopy at the Argonne National Laboratory was supported by the U.S. Department of Energy under Contract Number DE-AC02-06CH11357. NR 34 TC 0 Z9 0 U1 7 U2 11 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 2016 VL 6 IS 62 BP S7048 EP S7056 DI 10.1039/c6ra07662a PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA DP8NP UT WOS:000378755200042 ER PT J AU Parnell, SR Washington, AL Parnell, AJ Walsh, A Dalgliesh, RM Li, F Hamilton, WA Prevost, S Fairclough, JPA Pynn, R AF Parnell, S. R. Washington, A. L. Parnell, A. J. Walsh, A. Dalgliesh, R. M. Li, F. Hamilton, W. A. Prevost, S. Fairclough, J. P. A. Pynn, R. TI Porosity of silica Stober particles determined by spin-echo small angle neutron scattering SO SOFT MATTER LA English DT Article ID X-RAY-SCATTERING; COLLOIDS; GROWTH; SIZE; POLYDISPERSITY; SESANS AB Stober silica particles are used in a diverse range of applications. Despite their widespread industrial and scientific uses, information on the internal structure of the particles is non-trivial to obtain and is not often reported. In this work we have used spin-echo small angle neutron scattering (SESANS) in conjunction with ultra small angle X-ray scattering (USAXS) and pycnometry to study an aqueous dispersion of Stober particles. Our results are in agreement with models which propose that Stober particles have a porous core, with a significant fraction of the pores inaccessible to solvent. For samples prepared from the same master sample in a range of H2O: D2O ratio solutions we were able to model the SESANS results for the solution series assuming monodisperse, smooth surfaced spheres of radius 83 nm with an internal open pore volume fraction of 32% and a closed pore fraction of 10%. Our results are consistent with USAXS measurements. The protocol developed and discussed here shows that the SESANS technique is a powerful way to investigate particles much larger than those studied using conventional small angle scattering methods. C1 [Parnell, S. R.] Delft Univ Technol, Fac Sci Appl, Mekelweg 15, NL-2629 JB Delft, Netherlands. [Parnell, S. R.; Li, F.; Pynn, R.] Indiana Univ, Ctr Explorat Energy & Matter, Bloomington, IN 47408 USA. [Washington, A. L.; Parnell, A. J.] Univ Sheffield, Dept Phys & Astron, Sheffield S3 7RH, S Yorkshire, England. [Washington, A. L.; Fairclough, J. P. A.] Univ Sheffield, Dept Mech Engn, Sheffield S1 3DJ, S Yorkshire, England. [Walsh, A.] Univ Sheffield, Dept Chem, Sheffield S3 7HF, S Yorkshire, England. [Dalgliesh, R. M.] Rutherford Appleton Lab, ISIS, Didcot OX11 0QX, Oxon, England. [Hamilton, W. A.; Pynn, R.] Oak Ridge Natl Lab, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. [Prevost, S.] European Synchrotron Radiat Facil, Beamline ID02, BP 220, F-38043 Grenoble, France. RP Parnell, SR (reprint author), Delft Univ Technol, Fac Sci Appl, Mekelweg 15, NL-2629 JB Delft, Netherlands.; Parnell, SR (reprint author), Indiana Univ, Ctr Explorat Energy & Matter, Bloomington, IN 47408 USA. EM S.R.Parnell@tudelft.nl RI Parnell, Andrew/F-8969-2011; Prevost, Sylvain/A-8740-2012; OI Parnell, Andrew/0000-0001-8606-8644; Prevost, Sylvain/0000-0002-6008-1987; Li, Fankang/0000-0001-8859-0102 FU National Science Foundation [DMR-0220560, DMR-0320627]; 21st Century Science and Technology fund of Indiana; Indiana University; Department of Defence; Oak Ridge National Laboratory; ISIS facility (STFC) in the UK FX Construction of LENS was supported by the National Science Foundation grants DMR-0220560 and DMR-0320627, the 21st Century Science and Technology fund of Indiana, Indiana University, and the Department of Defence. One of us, Steven Parnell acknowledges funding from Oak Ridge National Laboratory. We thank the ISIS facility (STFC) in the UK for the award of beam time. NR 32 TC 1 Z9 1 U1 7 U2 21 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X EI 1744-6848 J9 SOFT MATTER JI Soft Matter PY 2016 VL 12 IS 21 BP 4709 EP 4714 DI 10.1039/c5sm02772a PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA DR1PG UT WOS:000379676800003 PM 27021920 ER PT J AU Helfferich, J Lyubimov, I Reid, D de Pablo, JJ AF Helfferich, Julian Lyubimov, Ivan Reid, Daniel de Pablo, Juan J. TI Inherent structure energy is a good indicator of molecular mobility in glasses SO SOFT MATTER LA English DT Article ID VAPOR-DEPOSITION; STABLE GLASSES; ULTRASTABLE GLASSES; INDOMETHACIN; RELAXATION; TRANSITION; LIQUIDS AB Glasses produced via physical vapor deposition can display greater kinetic stability and lower enthalpy than glasses prepared by liquid cooling. While the reduced enthalpy has often been used as a measure of the stability, it is not obvious whether dynamic measures of stability provide the same view. Here, we study dynamics in vapor-deposited and liquid-cooled glass films using molecular simulations of a bead-spring polymer model as well as a Lennard-Jones binary mixture in two and three dimensions. We confirm that the dynamics in vapor-deposited glasses is indeed slower than in ordinary glasses. We further show that the inherent structure energy is a good reporter of local dynamics, and that aged systems and glasses prepared by cooling at progressively slower rates exhibit the same behavior as vapor-deposited materials when they both have the same inherent structure energy. These findings suggest that the stability inferred from measurements of the energy is also manifested in dynamic observables, and they strengthen the view that vapor deposition processes provide an effective strategy for creation of stable glasses. C1 [Helfferich, Julian; Lyubimov, Ivan; Reid, Daniel; de Pablo, Juan J.] Univ Chicago, Inst Mol Engn, 5640 South Ellis Ave, Chicago, IL 60637 USA. [de Pablo, Juan J.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Helfferich, J; de Pablo, JJ (reprint author), Univ Chicago, Inst Mol Engn, 5640 South Ellis Ave, Chicago, IL 60637 USA.; de Pablo, JJ (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM jhelfferich@uchicago.edu FU DFG [HE 7429/1]; National Science Foundation [DMR-1234320] FX We gratefully acknowledge insightful and inspiring discussions with Mark Ediger, Jack Douglas, Francis Starr, and Wengang Zhang. JH acknowledges the financial support from the DFG research fellowship program, grant No. HE 7429/1. This work is supported by the National Science Foundation under grant DMR-1234320. NR 36 TC 2 Z9 2 U1 5 U2 5 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X EI 1744-6848 J9 SOFT MATTER JI Soft Matter PY 2016 VL 12 IS 27 BP 5898 EP 5904 DI 10.1039/c6sm00810k PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA DQ8WO UT WOS:000379492500007 PM 27334679 ER PT S AU Baba, JS Koju, V John, D AF Baba, J. S. Koju, V. John, D. BE Brown, TG Cogswell, CJ Wilson, T TI The impact of absorption coefficient on polarimetric determination of Berry phase based depth resolved characterization of biomedical scattering samples: a polarized Monte Carlo investigation SO THREE-DIMENSIONAL AND MULTIDIMENSIONAL MICROSCOPY: IMAGE ACQUISITION AND PROCESSING XXIII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Three-Dimensional and Multidimensional Microscopy - Image Acquisition and Processing XXIII CY FEB 15-17, 2016 CL San Francisco, CA SP SPIE DE Berry phase; geometric phase; polarization sensitive Monte Carlo; depth resolved imaging; scattering sample imaging; modeling anisotropic scatter; optical imaging; polarimetry; polarimetric imaging; backscattered Mueller matrix ID ANGULAR-MOMENTUM; LIGHT TRANSPORT; MUELLER MATRIX; MEDIA; PATTERNS; BACKSCATTERING; PROGRAMS AB The modulation of the state of polarization of photons due to scatter generates associated geometric phase that is being investigated as a means for decreasing the degree of uncertainty in back-projecting the paths traversed by photons detected in backscattered geometry. In our previous work, we established that polarimetrically detected Berry phase correlates with the mean photon penetration depth of the backscattered photons collected for image formation. In this work, we report on the impact of state-of-linear-polarization (SOLP) filtering on both the magnitude and population distributions of image forming detected photons as a function of the absorption coefficient of the scattering sample. The results, based on Berry phase tracking implemented Polarized Monte Carlo Code, indicate that sample absorption plays a significant role in the mean depth attained by the image forming backscattered detected photons. C1 [Baba, J. S.] Oak Ridge Natl Lab, Elect & Elect Syst Res Div, 1 Bethel Valley Rd,POB 2008,MS 6006, Oak Ridge, TN 37831 USA. [Baba, J. S.] Univ Tennessee, Inst Biomed Engn IBME, Knoxville, TN 37996 USA. [Koju, V.; John, D.] Univ Tennessee, Joint Inst Computat Sci JICS, Knoxville, TN 37996 USA. [Koju, V.; John, D.] Univ Tennessee, Oak Ridge Natl Lab, Natl Inst Computat Sci, Oak Ridge, TN 37831 USA. [Koju, V.; John, D.] Middle Tennessee State Univ, Computat Sci Program, Coll Basic & Appl Sci, Murfreesboro, TN 37132 USA. RP Baba, JS (reprint author), Oak Ridge Natl Lab, Elect & Elect Syst Res Div, 1 Bethel Valley Rd,POB 2008,MS 6006, Oak Ridge, TN 37831 USA.; Baba, JS (reprint author), Univ Tennessee, Inst Biomed Engn IBME, Knoxville, TN 37996 USA. EM babajs@ornl.gov NR 16 TC 0 Z9 0 U1 1 U2 1 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-62841-947-4 J9 PROC SPIE PY 2016 VL 9713 AR 97130J DI 10.1117/12.2213985 PG 7 WC Microscopy; Optics SC Microscopy; Optics GA BF0RU UT WOS:000379357200018 ER PT S AU Wernsing, KA Field, JJ Domingue, SR Allende-Motz, AM DeLuca, KF Levi, DH DeLuca, JG Young, MD Squier, JA Bartels, RA AF Wernsing, Keith A. Field, Jeffrey J. Domingue, Scott R. Allende-Motz, Alyssa M. DeLuca, Keith F. Levi, Dean H. DeLuca, Jennifer G. Young, Michael D. Squier, Jeff A. Bartels, Randy A. BE Brown, TG Cogswell, CJ Wilson, T TI Point spread function engineering with multiphoton SPIFI SO THREE-DIMENSIONAL AND MULTIDIMENSIONAL MICROSCOPY: IMAGE ACQUISITION AND PROCESSING XXIII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Three-Dimensional and Multidimensional Microscopy - Image Acquisition and Processing XXIII CY FEB 15-17, 2016 CL San Francisco, CA SP SPIE DE multiphoton; microscopy; super-resolution; SPIFI ID STRUCTURED-ILLUMINATION MICROSCOPY; RESOLUTION AB MultiPhoton SPatIal Frequency modulated Imaging (MP-SPIFI) has recently demonstrated the ability to simultaneously obtain super-resolved images in both coherent and incoherent scattering processes - namely, second harmonic generation and two-photon fluorescence, respectively. 1 In our previous analysis, we considered image formation produced by the zero and first diffracted orders from the SPIFI modulator. However, the modulator is a binary amplitude mask, and therefore produces multiple diffracted orders. In this work, we extend our analysis to image formation in the presence of higher diffracted orders. We find that tuning the mask duty cycle offers a measure of control over the shape of super-resolved point spread functions in an MP-SPIFI microscope. C1 [Wernsing, Keith A.; Field, Jeffrey J.; Domingue, Scott R.; Bartels, Randy A.] Colorado State Univ, Dept Elect & Comp Engn, Ft Collins, CO 80523 USA. [Field, Jeffrey J.; DeLuca, Keith F.; DeLuca, Jennifer G.] Colorado State Univ, Dept Biochem & Mol Biol, Ft Collins, CO 80523 USA. [Field, Jeffrey J.; DeLuca, Jennifer G.] Colorado State Univ, Microscopy Core Facil, Ft Collins, CO 80523 USA. [Field, Jeffrey J.; DeLuca, Jennifer G.; Bartels, Randy A.] Colorado State Univ, Inst Genome Architecture & Funct, Ft Collins, CO 80523 USA. [Allende-Motz, Alyssa M.; Young, Michael D.; Squier, Jeff A.] Colorado Sch Mines, Dept Phys, Golden, CO 80401 USA. [Allende-Motz, Alyssa M.; Levi, Dean H.] Natl Renewable Energy Lab, Golden, CO USA. [Bartels, Randy A.] Colorado State Univ, Sch Biomed Engn, Ft Collins, CO 80523 USA. RP Wernsing, KA; Field, JJ; Bartels, RA (reprint author), Colorado State Univ, Dept Elect & Comp Engn, Ft Collins, CO 80523 USA.; Field, JJ (reprint author), Colorado State Univ, Dept Biochem & Mol Biol, Ft Collins, CO 80523 USA.; Field, JJ (reprint author), Colorado State Univ, Microscopy Core Facil, Ft Collins, CO 80523 USA.; Field, JJ; Bartels, RA (reprint author), Colorado State Univ, Inst Genome Architecture & Funct, Ft Collins, CO 80523 USA. EM keith.wernsing@colostate.edu; jjfield@engr.colostate.edu; randy.bartels@colostate.edu NR 13 TC 1 Z9 1 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-62841-947-4 J9 PROC SPIE PY 2016 VL 9713 AR 971304 DI 10.1117/12.2213090 PG 10 WC Microscopy; Optics SC Microscopy; Optics GA BF0RU UT WOS:000379357200003 ER PT S AU Serkland, DK Geib, KM Peake, GM Keeler, GA Shaw, MJ Baker, MS Okandan, M AF Serkland, Darwin K. Geib, Kent M. Peake, Gregory M. Keeler, Gordon A. Shaw, Michael J. Baker, Michael S. Okandan, Murat BE Choquette, KD Guenter, JK TI VCSELs for interferometric readout of MEMS sensors SO VERTICAL-CAVITY SURFACE-EMITTING LASERS XX SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Vertical-Cavity Surface-Emitting Lasers XX CY FEB 17-18, 2016 CL San Francisco, CA SP SPIE DE VCSEL; MEMS; sensor; interferometer; linewidth; frequency noise; MEMS sensor; optical MEMS AB We report on the development of single-frequency VCSELs (vertical-cavity surface-emitting lasers) for sensing the position of a moving MEMS (micro-electro-mechanical system) object with resolution much less than 1nm. Position measurement is the basis of many different types of MEMS sensors, including accelerometers, gyroscopes, and pressure sensors. Typically, by switching from a traditional capacitive electronic readout to an interferometric optical readout, the resolution can be improved by an order of magnitude with a corresponding improvement in MEMS sensor performance. Because the VCSEL wavelength determines the scale of the position measurement, laser wavelength (frequency) stability is desirable. This paper discusses the impact of VCSEL amplitude and frequency noise on the position measurement. C1 [Serkland, Darwin K.; Geib, Kent M.; Peake, Gregory M.; Keeler, Gordon A.; Shaw, Michael J.; Baker, Michael S.; Okandan, Murat] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Okandan, Murat] EIOS Inc, Sherman Oaks, CA 91423 USA. RP Serkland, DK (reprint author), Sandia Natl Labs, Albuquerque, NM 87185 USA. EM DKSERKL@sandia.gov; mokandan@gmail.com NR 4 TC 0 Z9 0 U1 4 U2 6 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0001-0 J9 PROC SPIE PY 2016 VL 9766 AR 976606 DI 10.1117/12.2214522 PG 8 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BF0RW UT WOS:000379358100002 ER PT J AU El-Khoury, PZ Abellan, P Gong, Y Hage, FS Cottom, J Joly, AG Brydson, R Ramasse, QM Hess, WP AF El-Khoury, P. Z. Abellan, P. Gong, Y. Hage, F. S. Cottom, J. Joly, A. G. Brydson, R. Ramasse, Q. M. Hess, W. P. TI Visualizing surface plasmons with photons, photoelectrons, and electrons SO ANALYST LA English DT Review ID ENHANCED RAMAN-SCATTERING; SINGLE-MOLECULE; NANOPARTICLES; SILVER; SPECTROSCOPY; FIELD; MICROSCOPE; RESONANCES; NANORODS; PARTICLE AB Both photons and electrons may be used to excite surface plasmon polaritons, the collective charge density fluctuations at the surface of metal nanostructures. By virtue of their nanoscopic and dissipative nature, a detailed characterization of surface plasmon (SP) eigenmodes in real space-time ultimately requires joint nanometer spatial and femtosecond temporal resolution. The latter realization has driven significant developments in the past few years, aimed at interrogating both localized and propagating SP modes. In this mini-review, we briefly highlight different techniques employed by our own groups to visualize the enhanced electric fields associated with SPs. Specifically, we discuss recent hyperspectral optical microscopy, tip-enhanced Raman nano-spectroscopy, nonlinear photoemission electron microscopy, as well as correlated scanning transmission electron microscopy-electron energy loss spectroscopy measurements targeting prototypical plasmonic nanostructures and constructs. Through selected practical examples from our own laboratories, we examine the information content in multidimensional images recorded by taking advantage of each of the aforementioned techniques. In effect, we illustrate how SPs can be visualized at the ultimate limits of space and time. C1 [El-Khoury, P. Z.; Gong, Y.; Joly, A. G.; Hess, W. P.] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA. [Abellan, P.; Hage, F. S.; Ramasse, Q. M.] SuperSTEM Lab, SciTech Daresbury Campus, Daresbury WA4 4AD, Cheshire, England. [Cottom, J.; Brydson, R.] Univ Leeds, Sch Chem & Proc Engn, Inst Mat Res, Leeds, W Yorkshire, England. RP El-Khoury, PZ (reprint author), Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA. EM patrick.elkhoury@pnnl.gov RI Abellan, Patricia/G-4255-2011; Gong, Yu /I-9950-2014 OI Abellan, Patricia/0000-0002-5797-1102; Gong, Yu /0000-0002-9357-9503 FU Laboratory Directed Research and Development Program through a Linus Pauling Fellowship at Pacific Northwest National Laboratory (PNNL); US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences; DOE's Office of Biological and Environmental Research FX PZE was supported by the Laboratory Directed Research and Development Program through a Linus Pauling Fellowship at Pacific Northwest National Laboratory (PNNL), and acknowledges an allocation of computing time from the National Science Foundation (TG-CHE130003). YG, AGJ, and WPH were supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. A portion of the work was performed using EMSL, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at PNNL. PNNL is a multiprogram national laboratory operated for DOE by Battelle. EELS measurements were performed at SuperSTEM, the U.K. National Facility for Aberration-Corrected STEM, supported by the Engineering and Physical Sciences Research Council (PA, FSH, and QMR). NR 69 TC 0 Z9 0 U1 15 U2 26 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0003-2654 EI 1364-5528 J9 ANALYST JI Analyst PY 2016 VL 141 IS 12 BP 3562 EP 3572 DI 10.1039/c6an00308g PG 11 WC Chemistry, Analytical SC Chemistry GA DQ1DZ UT WOS:000378942900009 PM 27067797 ER PT J AU Johnson, GE Laskin, J AF Johnson, Grant E. Laskin, Julia TI Understanding ligand effects in gold clusters using mass spectrometry SO ANALYST LA English DT Review ID ASSEMBLED MONOLAYER SURFACES; ION MOBILITY MEASUREMENTS; INFRARED RADIATIVE DISSOCIATION; DENSITY-FUNCTIONAL CALCULATIONS; COLLISION-INDUCED DISSOCIATION; NONCOVALENT PROTEIN COMPLEXES; RAY-STRUCTURE DETERMINATION; OFF-RESONANCE EXCITATION; SOFT-LANDING ISOLATION; SIMPLE METAL-CLUSTERS AB This review summarizes recent research on the influence of phosphine ligands on the size, stability, and reactivity of gold clusters synthesized in solution. Sub-nanometer clusters exhibit size-and composition-dependent properties that are unique from those of larger nanoparticles. The highly tunable properties of clusters and their high surface-to-volume ratio make them promising candidates for a variety of technological applications. However, because "each-atom-counts" toward defining cluster properties it is critically important to develop robust synthesis methods to efficiently prepare clusters of predetermined size. For decades phosphines have been known to direct the size-selected synthesis of gold clusters. Despite the preparation of numerous species it is still not understood how different functional groups at phosphine centers affect the size and properties of gold clusters. Using electrospray ionization mass spectrometry (ESI-MS) it is possible to characterize the effect of ligand substitution on the distribution of clusters formed in solution at defined reaction conditions. In addition, ligand exchange reactions on preformed clusters may be monitored using ESI-MS. Collision induced dissociation (CID) may also be employed to obtain qualitative insight into the fragmentation of mixed ligand clusters and the relative binding energies of differently substituted phosphines. Quantitative ligand binding energies and cluster stability may be determined employing surface induced dissociation (SID) in a custom-built Fourier transform ion cyclotron resonance mass spectrometer (FT-ICR-MS). Rice-Ramsperger-Kassel-Marcus (RRKM) based modeling of the SID data allows dissociation energies and entropy values to be extracted. The charge reduction and reactivity of atomically precise gold clusters, including partially ligated species generated in the gas-phase by in source CID, on well-defined surfaces may be explored using ion soft landing (SL) in a custom-built instrument combined with in situ time of flight secondary ion mass spectrometry (TOF-SIMS). Jointly, this multipronged experimental approach allows characterization of the full spectrum of relevant phenomena including cluster synthesis, ligand exchange, thermochemistry, surface immobilization, and reactivity. The fundamental insights obtained from this work will facilitate the directed synthesis of gold clusters with predetermined size and properties for specific applications. C1 [Johnson, Grant E.; Laskin, Julia] Pacific NW Natl Lab, Div Phys Sci, POB 999,MSIN K8-88, Richland, WA 99352 USA. RP Johnson, GE (reprint author), Pacific NW Natl Lab, Div Phys Sci, POB 999,MSIN K8-88, Richland, WA 99352 USA. EM Grant.Johnson@pnnl.gov RI Laskin, Julia/H-9974-2012 OI Laskin, Julia/0000-0002-4533-9644 FU US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences; DOE Science Undergraduate Laboratory Internship (SULI) program; DOE's Office of Biological and Environmental Research FX This work was supported by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. The authors acknowledge the DOE Science Undergraduate Laboratory Internship (SULI) program which supported interns Thomas Priest and Astrid Olivares who conducted portions of the experimental work. This work 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). PNNL is a multiprogram national laboratory operated for DOE by Battelle. NR 213 TC 0 Z9 0 U1 18 U2 35 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0003-2654 EI 1364-5528 J9 ANALYST JI Analyst PY 2016 VL 141 IS 12 BP 3573 EP 3589 DI 10.1039/c6an00263c PG 17 WC Chemistry, Analytical SC Chemistry GA DQ1DZ UT WOS:000378942900010 PM 27221357 ER PT S AU Zamora, RJ Uberuaga, BP Perez, D Voter, AF AF Zamora, Richard J. Uberuaga, Blas P. Perez, Danny Voter, Arthur F. BE Prausnitz, JM TI The Modern Temperature-Accelerated Dynamics Approach SO ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 7 SE Annual Review of Chemical and Biomolecular Engineering LA English DT Review; Book Chapter DE accelerated molecular dynamics; temperature-accelerated dynamics; molecular dynamics; infrequent events; rare events ID FINDING SADDLE-POINTS; MOLECULAR-DYNAMICS; ATOMISTIC SIMULATION; INFREQUENT EVENTS; MIGRATION; INSIGHTS; MOBILITY; SYSTEMS; OXIDES AB Accelerated molecular dynamics (AMD) is a class of MD-based methods used to simulate atomistic systems in which the metastable state-to-state evolution is slow compared with thermal vibrations. Temperature-accelerated dynamics (TAD) is a particularly efficient AMD procedure in which the predicted evolution is hastened by elevating the temperature of the system and then recovering the correct state-to-state dynamics at the temperature of interest. TAD has been used to study various materials applications, often revealing surprising behavior beyond the reach of direct MD. This success has inspired several algorithmic performance enhancements, as well as the analysis of its mathematical framework. Recently, these enhancements have leveraged parallel programming techniques to enhance both the spatial and temporal scaling of the traditional approach. We review the ongoing evolution of the modern TAD method and introduce the latest development: speculatively parallel TAD. C1 [Zamora, Richard J.; Perez, Danny; Voter, Arthur F.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Uberuaga, Blas P.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. RP Voter, AF (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM afv@lanl.gov OI Zamora, Richard/0000-0002-5841-0243 NR 45 TC 2 Z9 2 U1 7 U2 7 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 1947-5438 BN 978-0-8243-5207-3 J9 ANNU REV CHEM BIOMOL JI Annu. Rev. Chem. Biomol. Eng. PY 2016 VL 7 BP 87 EP 110 DI 10.1146/annurev-chembioeng-080615-033608 PG 24 WC Chemistry, Applied; Engineering, Chemical SC Chemistry; Engineering GA BF0QQ UT WOS:000379322600005 PM 26979413 ER PT S AU Katona, TM Pattison, PM Paolini, S AF Katona, Thomas M. Pattison, P. Morgan Paolini, Steve BE Prausnitz, JM TI Status of Solid State Lighting Product Development and Future Trends for General Illumination SO ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 7 SE Annual Review of Chemical and Biomolecular Engineering LA English DT Review; Book Chapter DE solid state lighting; light-emitting diode; LED; Internet of Things; lamps; luminaires ID RED LEAF LETTUCE; EMITTING-DIODES; BUFFER LAYER; EFFICIENCY; MELATONIN; EXPOSURE; QUALITY; GROWTH; ANTIOXIDANT; IRRADIATION AB After decades of research and development on fabrication of efficient light-emitting diodes (LEDs) throughout the visible spectrum, LED-based lighting has reached unparalleled performance with respect to energy efficiency and has become the light source for virtually all new lighting products being designed today. The development of the core light sources and their subsequent integration into lighting systems continue to present unique challenges and opportunities for product designers. We review these systems and the current development status, as well as provide context for the trends in solid state lighting that are leading to the development of value-added lighting solutions that extend the domain of lighting beyond light generation, into fields as diverse as communications, healthcare, and agricultural production. C1 [Katona, Thomas M.] Calif Polytech State Univ San Luis Obispo, Dept Biomed & Gen Engn, San Luis Obispo, CA 93407 USA. [Pattison, P. Morgan] US DOE, Solid State Lighting Program, Washington, DC 20585 USA. [Paolini, Steve] Telelumen, Saratoga, CA 95070 USA. RP Katona, TM (reprint author), Calif Polytech State Univ San Luis Obispo, Dept Biomed & Gen Engn, San Luis Obispo, CA 93407 USA. EM tkatona@calpoly.edu NR 70 TC 1 Z9 1 U1 9 U2 12 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 1947-5438 BN 978-0-8243-5207-3 J9 ANNU REV CHEM BIOMOL JI Annu. Rev. Chem. Biomol. Eng. PY 2016 VL 7 BP 263 EP 281 DI 10.1146/annurev-chembioeng-080615-034625 PG 19 WC Chemistry, Applied; Engineering, Chemical SC Chemistry; Engineering GA BF0QQ UT WOS:000379322600012 PM 27023662 ER PT S AU Li, DG Lv, HF Kang, YJ Markovic, NM Stamenkovic, VR AF Li, Dongguo Lv, Haifeng Kang, Yijin Markovic, Nenad M. Stamenkovic, Vojislav R. BE Prausnitz, JM TI Progress in the Development of Oxygen Reduction Reaction Catalysts for Low-Temperature Fuel Cells SO ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 7 SE Annual Review of Chemical and Biomolecular Engineering LA English DT Review; Book Chapter DE electrochemistry; platinum; carbon; nanoparticle; thin films; core-shell ID HIGH ELECTROCATALYTIC ACTIVITY; PLATINUM-MONOLAYER SHELL; SINGLE-CRYSTAL SURFACES; NONPRECIOUS METAL-CATALYSTS; SHAPE-CONTROLLED SYNTHESIS; SULFURIC-ACID-SOLUTION; PT-SKIN SURFACES; FEPT NANOPARTICLES; HIGH-PERFORMANCE; DOPED GRAPHENE AB We present a brief summary on the most recent progress in the design of catalysts for electrochemical reduction of oxygen. The main challenge in the wide spread of fuel cell technology is to lower the content of, or even eliminate, Pt and other precious metals in catalysts without sacrificing their performance. Pt-based nanosized catalysts with novel and refined architectures continue to dominate in catalytic performance, and formation of Pt-skin-like surfaces is key to achieving the highest values in activity. Moreover, durability has also been improved in Pt-based systems with addition of Au, which plays an important role in stabilizing the Pt topmost layers against dissolution. However, various carbon-based materials without precious metal have shown improvement in activity and durability and have been explored to serve as catalyst supports. Understanding how the doped elements interact with each other and/or carbon is challenging and necessary in the design of robust fuel cell catalysts. C1 [Li, Dongguo; Lv, Haifeng; Kang, Yijin; Markovic, Nenad M.; Stamenkovic, Vojislav R.] Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA. RP Stamenkovic, VR (reprint author), Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA. EM vrstamenkovic@anl.gov NR 121 TC 4 Z9 4 U1 29 U2 50 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 1947-5438 BN 978-0-8243-5207-3 J9 ANNU REV CHEM BIOMOL JI Annu. Rev. Chem. Biomol. Eng. PY 2016 VL 7 BP 509 EP 532 DI 10.1146/annurev-chembioeng-080615-034526 PG 24 WC Chemistry, Applied; Engineering, Chemical SC Chemistry; Engineering GA BF0QQ UT WOS:000379322600022 PM 27070766 ER PT S AU Sarobol, P Cook, A Clem, PG Keicher, D Hirschfeld, D Hall, AC Bell, NS AF Sarobol, Pylin Cook, Adam Clem, Paul G. Keicher, David Hirschfeld, Deidre Hall, Aaron C. Bell, Nelson S. BE Clarke, DR TI Additive Manufacturing of Hybrid Circuits SO ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 46 SE Annual Review of Materials Research LA English DT Review; Book Chapter DE additive manufacturing; direct write; aerosol deposition; embedded sensors; hybrid circuits ID AEROSOL DEPOSITION METHOD; ROOM-TEMPERATURE; THICK-FILMS; SILVER NANOPARTICLES; PRINTED ELECTRONICS; THERMAL SPRAY; COPPER NANOPARTICLES; POWDER PREPARATION; CERAMIC PARTS; INKJET AB There is a rising interest in developing functional electronics using additively manufactured components. Considerations in materials selection and pathways to forming hybrid circuits and devices must demonstrate useful electronic function; must enable integration; and must complement the complex shape, low cost, high volume, and high functionality of structural but generally electronically passive additively manufactured components. This article reviews several emerging technologies being used in industry and research/development to provide integration advantages of fabricating multilayer hybrid circuits or devices. First, we review a maskless, noncontact, direct write (DW) technology that excels in the deposition of metallic colloid inks for electrical interconnects. Second, we review a complementary technology, aerosol deposition (AD), which excels in the deposition of metallic and ceramic powder as consolidated, thick conformal coatings and is additionally patternable through masking. Finally, we show examples of hybrid circuits/devices integrated beyond 2-D planes, using combinations of DW or AD processes and conventional, established processes. C1 [Sarobol, Pylin; Cook, Adam; Clem, Paul G.; Keicher, David; Hirschfeld, Deidre; Hall, Aaron C.; Bell, Nelson S.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Bell, NS (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM nsbell@sandia.gov NR 110 TC 0 Z9 0 U1 26 U2 51 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 1531-7331 BN 978-0-8243-1746-1 J9 ANNU REV MATER RES JI Ann. Rev. Mater. Res. PY 2016 VL 46 BP 41 EP 62 DI 10.1146/annurev-matsci-070115-031632 PG 22 WC Materials Science, Multidisciplinary SC Materials Science GA BF0QU UT WOS:000379330400003 ER PT S AU Collins, PC Brice, DA Samimi, P Ghamarian, I Fraser, HL AF Collins, P. C. Brice, D. A. Samimi, P. Ghamarian, I. Fraser, H. L. BE Clarke, DR TI Microstructural Control of Additively Manufactured Metallic Materials SO ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 46 SE Annual Review of Materials Research LA English DT Review; Book Chapter DE microstructure; additive manufacturing; microstructural evolution; microstructural control; composition; characterization ID DIRECT LASER DEPOSITION; INDUCED PHASE-TRANSFORMATIONS; NICKEL-BASED SUPERALLOY; BETA-TITANIUM ALLOY; 650 DEGREES-C; MECHANICAL-PROPERTIES; TENSILE PROPERTIES; RESIDUAL-STRESS; COMBINATORIAL APPROACH; OXIDATION BEHAVIOR AB In additively manufactured (AM) metallic materials, the fundamental interrelationships that exist between composition, processing, and microstructure govern these materials' properties and potential improvements or reductions in performance. For example, by using AM, it is possible to achieve highly desirable microstructural features (e.g., highly refined precipitates) that could not otherwise be achieved by using conventional approaches. Simultaneously, opportunities exist to manage macro-level microstructural characteristics such as residual stress, porosity, and texture, the last of which might be desirable. To predictably realize optimal microstructures, it is necessary to establish a framework that integrates processing variables, alloy composition, and the resulting microstructure. Although such a framework is largely lacking for AM metallic materials, the basic scientific components of the framework exist in literature. This review considers these key components and presents them in a manner that highlights key interdependencies that would form an integrated framework to engineer microstructures using AM. C1 [Collins, P. C.; Brice, D. A.; Samimi, P.; Ghamarian, I.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. [Collins, P. C.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. [Fraser, H. L.] Ohio State Univ, Dept Mat Sci & Engn, 116 W 19Th Ave, Columbus, OH 43210 USA. RP Collins, PC (reprint author), Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA.; Collins, PC (reprint author), Iowa State Univ, Ames Lab, Ames, IA 50011 USA. EM pcollins@iastate.edu RI Collins, Peter/A-4961-2016 OI Collins, Peter/0000-0002-3441-2981 NR 130 TC 5 Z9 5 U1 18 U2 34 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 1531-7331 BN 978-0-8243-1746-1 J9 ANNU REV MATER RES JI Ann. Rev. Mater. Res. PY 2016 VL 46 BP 63 EP 91 DI 10.1146/annurev-matsci-070115-031816 PG 29 WC Materials Science, Multidisciplinary SC Materials Science GA BF0QU UT WOS:000379330400004 ER PT S AU Middey, S Chakhalian, J Mahadevan, P Freeland, JW Millis, AJ Sarma, DD AF Middey, S. Chakhalian, J. Mahadevan, P. Freeland, J. W. Millis, A. J. Sarma, D. D. BE Clarke, DR TI Physics of Ultrathin Films and Heterostructures of Rare-Earth Nickelates SO ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 46 SE Annual Review of Materials Research LA English DT Review; Book Chapter DE correlated electrons; complex oxide heterostructures; metal-insulator transition; charge ordering; orbital engineering ID METAL-INSULATOR-TRANSITION; NDNIO3 THIN-FILMS; NARROW ENERGY-BANDS; ELECTRONIC-STRUCTURE; OXIDE HETEROSTRUCTURES; PEROVSKITE NICKELATE; TRANSPORT-PROPERTIES; NEUTRON-DIFFRACTION; EXCITATION-SPECTRA; GROUND-STATE AB The electronic structure of transition metal oxides featuring correlated electrons can be rationalized within theZaanen-Sawatzky-Allen framework. Following a brief description of the present paradigms of electronic behavior, we focus on the physics of rare-earth nickelates as an archetype of complexity emerging within the charge transfer regime. The intriguing prospect of realizing the physics of high-T-c cuprates through heterostructuring resulted in a massive endeavor to epitaxially stabilize these materials in ultrathin form. A plethora of new phenomena unfolded in such artificial structures due to the effect of epitaxial strain, quantum confinement, and interfacial charge transfer. Here we review the present status of artificial rare-earth nickelates in an effort to uncover the interconnection between the electronic and magnetic behavior and the underlying crystal structure. We conclude by discussing future directions to disentangle the puzzle regarding the origin of the metal-insulator transition, the role of oxygen holes, and the true nature of the antiferromagnetic spin configuration in the ultrathin limit. C1 [Middey, S.; Chakhalian, J.] Univ Arkansas, Dept Phys, Fayetteville, AR 72701 USA. [Mahadevan, P.] SN Bose Natl Ctr Basic Sci, Kolkata 700098, India. [Freeland, J. W.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Millis, A. J.] Columbia Univ, Dept Phys, 538 W 120th St, New York, NY 10027 USA. [Sarma, D. D.] Indian Inst Sci, Solid State & Struct Chem Unit, Bangalore 560012, Karnataka, India. RP Middey, S (reprint author), Univ Arkansas, Dept Phys, Fayetteville, AR 72701 USA. EM smiddey@uark.edu; jchakhal@uark.edu; priya@bose.res.in; freeland@anl.gov; millis@phys.columbia.edu; sarma@sscu.iisc.ernet.in RI Middey, Srimanta/D-9580-2013 OI Middey, Srimanta/0000-0001-5893-0946 NR 178 TC 7 Z9 7 U1 20 U2 35 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 1531-7331 BN 978-0-8243-1746-1 J9 ANNU REV MATER RES JI Ann. Rev. Mater. Res. PY 2016 VL 46 BP 305 EP 334 DI 10.1146/annurev-matsci-070115-032057 PG 30 WC Materials Science, Multidisciplinary SC Materials Science GA BF0QU UT WOS:000379330400013 ER PT S AU Monachon, C Weber, L Dames, C AF Monachon, Christian Weber, Ludger Dames, Chris BE Clarke, DR TI Thermal Boundary Conductance: A Materials Science Perspective SO ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 46 SE Annual Review of Materials Research LA English DT Review; Book Chapter DE thermal boundary conductance; computational methods; experimental methods; interface materials science ID HEAT SINK APPLICATIONS; REINFORCEMENT PARTICLE-SIZE; ALUMINUM-MATRIX COMPOSITE; COPPER-DIAMOND COMPOSITES; KAPITZA CONDUCTANCE; ROUGHNESS MEASUREMENTS; MOLECULAR-DYNAMICS; POWDER-METALLURGY; MISMATCH MODEL; SILVER MATRIX AB The thermal boundary conductance (TBC) of materials pairs in atomically intimate contact is reviewed as a practical guide for materials scientists. First, analytical and computational models of TBC are reviewed. Five measurement methods are then compared in terms of their sensitivity to TBC: the 3 omega method, frequency- and time-domain thermoreflectance, the cut-bar method, and a composite effective thermal conductivity method. The heart of the review surveys 30 years of TBC measurements around room temperature, highlighting the materials science factors experimentally proven to influence TBC. These factors include the bulk dispersion relations, acoustic contrast, and interfacial chemistry and bonding. The measured TBCs are compared across a wide range of materials systems by using the maximum transmission limit, which with an attenuated transmission coefficient proves to be a good guideline for most clean, strongly bonded interfaces. Finally, opportunities for future research are discussed. C1 [Monachon, Christian; Dames, Chris] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA. [Monachon, Christian; Dames, Chris] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Weber, Ludger] Ecole Polytech Fed Lausanne, Lab Mech Met, CH-1015 Lausanne, Switzerland. RP Dames, C (reprint author), Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA.; Dames, C (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM cdames@berkeley.edu NR 189 TC 1 Z9 1 U1 20 U2 29 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 1531-7331 BN 978-0-8243-1746-1 J9 ANNU REV MATER RES JI Ann. Rev. Mater. Res. PY 2016 VL 46 BP 433 EP + DI 10.1146/annurev-matsci-070115-031719 PG 37 WC Materials Science, Multidisciplinary SC Materials Science GA BF0QU UT WOS:000379330400018 ER PT J AU Runcevski, T Kapelewski, MT Torres-Gavosto, RM Tarver, JD Brown, CM Long, JR AF Runcevski, Tomce Kapelewski, Matthew T. Torres-Gavosto, Rodolfo M. Tarver, Jacob D. Brown, Craig M. Long, Jeffrey R. TI Adsorption of two gas molecules at a single metal site in a metal-organic framework SO CHEMICAL COMMUNICATIONS LA English DT Article ID HYDROGEN STORAGE; METHANE STORAGE; CO; MG; MN; FE; NI; BINDING; CH4; ZN AB One strategy to markedly increase the gas storage capacity of metal-organic frameworks is to introduce coordinatively-unsaturated metal centers capable of binding multiple gas molecules. Herein, we provide an initial demonstration that a single metal site within a framework can support the terminal coordination of two gas molecules-specifically hydrogen, methane, or carbon dioxide. C1 [Runcevski, Tomce; Kapelewski, Matthew T.; Torres-Gavosto, Rodolfo M.; Long, Jeffrey R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Runcevski, Tomce; Kapelewski, Matthew T.; Torres-Gavosto, Rodolfo M.; Long, Jeffrey R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Tarver, Jacob D.; Brown, Craig M.] NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA. [Tarver, Jacob D.] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Brown, Craig M.] Univ Delaware, Dept Chem & Biomol Engn, Newark, DE 19716 USA. [Long, Jeffrey R.] Univ Calif Berkeley, Dept Biomol & Chem Engn, Berkeley, CA 94720 USA. RP Long, JR (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Long, JR (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Long, JR (reprint author), Univ Calif Berkeley, Dept Biomol & Chem Engn, Berkeley, CA 94720 USA. EM jrlong@berkeley.edu RI Brown, Craig/B-5430-2009 OI Brown, Craig/0000-0002-9637-9355 FU Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office [DE-AC02-05CH11231]; NSF Graduate Research Fellowship Program; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office [DE-AC36-08GO28308] FX This research was supported through the Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office (under grant DE-AC02-05CH11231). X-ray diffraction measurements were performed at Beamline 17-BM, Advanced Photon Source, Argonne National Laboratory, Proposal ID: 46636. M. T. K. and R. M. T.-G. gratefully acknowledge support through the NSF Graduate Research Fellowship Program. J. D. T. gratefully acknowledges research support from the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office, under Contract No. DE-AC36-08GO28308. We also thank Dr K. R. Meihaus for providing editorial assistance. NR 31 TC 4 Z9 4 U1 3 U2 14 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 2016 VL 52 IS 53 BP 8251 EP 8254 DI 10.1039/c6cc02494g PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA DP7YP UT WOS:000378715400014 PM 27284590 ER PT J AU Dong, H Li, YF Liang, YL Li, GS Sun, CJ Ren, Y Lu, YH Yao, Y AF Dong, Hui Li, Yifei Liang, Yanliang Li, Guosheng Sun, Cheng-Jun Ren, Yang Lu, Yuhao Yao, Yan TI A magnesium-sodium hybrid battery with high operating voltage SO CHEMICAL COMMUNICATIONS LA English DT Article ID ION BATTERIES; CATHODE; STORAGE; ELECTROLYTE; LITHIUM; HEXACYANOFERRATE; COMPLEX; CARBON AB We report a high performance magnesium-sodium hybrid battery utilizing a magnesium-sodium dual-salt electrolyte, a magnesium anode, and a Berlin green cathode. The cell delivers an average discharge voltage of 2.2 V and a reversible capacity of 143 mA h g(-1). We also demonstrate the cell with an energy density of 135 W h kg(-1) and a high power density of up to 1.67 kW kg(-1). C1 [Dong, Hui; Li, Yifei; Liang, Yanliang; Yao, Yan] Univ Houston, Dept Elect & Comp Engn, Mat Sci & Engn Program, Houston, TX 77204 USA. [Li, Guosheng] Pacific Northwest Natl Lab, Energy Proc & Mat Div, Richland, WA 99354 USA. [Sun, Cheng-Jun; Ren, Yang] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Lu, Yuhao] Sharp Labs Amer, Camas, WA 98607 USA. [Yao, Yan] Univ Houston, Texas Ctr Superconduct, Houston, TX 77204 USA. RP Yao, Y (reprint author), Univ Houston, Dept Elect & Comp Engn, Mat Sci & Engn Program, Houston, TX 77204 USA.; Lu, YH (reprint author), Sharp Labs Amer, Camas, WA 98607 USA.; Yao, Y (reprint author), Univ Houston, Texas Ctr Superconduct, Houston, TX 77204 USA. EM luy@sharplabs.com; yyao4@uh.edu RI Yao, Yan/D-7774-2011 OI Yao, Yan/0000-0002-8785-5030 FU US Office of Naval Research (ONR) [N00014-13-1-0543]; National Science Foundation [CMMI-1400261]; US Department of Energy - Basic Energy Sciences; U.S. DOE [DE-AC02-06CH11357] FX We acknowledge the funding support from the US Office of Naval Research (ONR) Award (N00014-13-1-0543) and the National Science Foundation (CMMI-1400261). Sector 20 facilities at the Advanced Photon Source, and research at these facilities, are supported by the US Department of Energy - Basic Energy Sciences, and its funding partners, 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, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357. NR 24 TC 4 Z9 4 U1 25 U2 49 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 2016 VL 52 IS 53 BP 8263 EP 8266 DI 10.1039/c6cc03081e PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA DP7YP UT WOS:000378715400017 PM 27284593 ER PT J AU Tsivion, E Mason, JA Gonzalez, MI Long, JR Head-Gordon, M AF Tsivion, Ehud Mason, Jarad A. Gonzalez, Miguel. I. Long, Jeffrey R. Head-Gordon, Martin TI A computational study of CH4 storage in porous framework materials with metalated linkers: connecting the atomistic character of CH4 binding sites to usable capacity SO CHEMICAL SCIENCE LA English DT Article ID COLLISIONALLY ACTIVATED DISSOCIATION; ORGANIC FRAMEWORKS; METHANE STORAGE; OXIDATION CATALYSIS; HYDROGEN STORAGE; GAS-STORAGE; AB-INITIO; ADSORPTION; CALCIUM; CATIONS AB To store natural gas (NG) inexpensively at adequate densities for use as a fuel in the transportation sector, new porous materials are being developed. This work uses computational methods to explore strategies for improving the usable methane storage capacity of adsorbents, including metal-organic frameworks (MOFs), that feature open-metal sites incorporated into their structure by postsynthetic modification. The adsorption of CH4 on several open-metal sites is studied by calculating geometries and adsorption energies and analyzing the relevant interaction factors. Approximate site-specific adsorption isotherms are obtained, and the open-metal site contribution to the overall CH4 usable capacity is evaluated. It is found that sufficient ionic character is required, as exemplified by the strong CH4 affinities of 2,2'-bipyridine-CaCl2 and Mg, Ca-catecholate. In addition, it is found that the capacity of a single metal site depends not only on its affinity but also on its geometry, where trigonal or "bent" low-coordinate exposed sites can accommodate three or four methane molecules, as exemplified by Ca-decorated nitrilotriacetic acid. The effect of residual solvent molecules at the open-metal site is also explored, with some positive conclusions. Not only can residual solvent stabilize the open-metal site, surprisingly, solvent molecules do not necessarily reduce CH4 affinity, but can contribute to increased usable capacity by modifying adsorption interactions. C1 [Tsivion, Ehud; Long, Jeffrey R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Head-Gordon, Martin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Tsivion, Ehud; Mason, Jarad A.; Gonzalez, Miguel. I.; Long, Jeffrey R.; Head-Gordon, Martin] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Long, Jeffrey R.] Univ Calif Berkeley, Dept Biomol & Chem Engn, Berkeley, CA 94720 USA. RP Head-Gordon, M (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.; Head-Gordon, M (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM mhg@cchem.berkeley.edu OI Gonzalez, Miguel/0000-0003-4250-9035 FU Advanced Research Projects Agency - Energy (ARPA-E), U.S. Department of Energy; National Science Foundation [CHE-1363342] FX This research was supported by the Advanced Research Projects Agency - Energy (ARPA-E), U.S. Department of Energy with additional support from the National Science Foundation, grant number CHE-1363342. We thank Narbe Mardirossian, Matthew Kapelewski and Dr Eric Bloch for helpful discussions. NR 77 TC 2 Z9 2 U1 12 U2 20 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 2016 VL 7 IS 7 BP 4503 EP 4518 DI 10.1039/c6sc00529b PG 16 WC Chemistry, Multidisciplinary SC Chemistry GA DP7YL UT WOS:000378715000067 ER PT J AU Hou, GL Chen, B Transue, WJ Hrovat, DA Cummins, CC Borden, WT Wang, XB AF Hou, Gao-Lei Chen, Bo Transue, Wesley J. Hrovat, David A. Cummins, Christopher C. Borden, Weston Thatcher Wang, Xue-Bin TI Negative ion photoelectron spectroscopy of P2N3-: electron affinity and electronic structures of P2N3 center dot SO CHEMICAL SCIENCE LA English DT Article ID SINGLET GROUND-STATE; QUANTUM CONTRIBUTIONS; DIPHOSPHATRIAZOLATE ANION; CHEMICAL-SHIFTS; BENZENE PROBLEM; CLUSTER ANIONS; RADICAL-ANION; JAHN-TELLER; AROMATICITY; PHOSPHORUS AB We report here a negative ion photoelectron spectroscopy (NIPES) and ab initio study of the recently synthesized planar aromatic inorganic ion P2N3-, to investigate the electronic structures of P2N3- and its neutral P2N3 center dot radical. The adiabatic detachment energy of P2N3- (electron affinity of P2N3 center dot) was determined to be 3.765 +/- 0.010 eV, indicating high stability for the P2N3- anion. Ab initio electronic structure calculations reveal the existence of five, low-lying, electronic states in the neutral P2N3 center dot radical. Calculation of the Franck-Condon factors (FCFs) for each anion-to-neutral electronic transition and comparison of the resulting simulated NIPE spectrum with the vibrational structure in the observed spectrum allows the first four excited states of P2N3 center dot to be determined to lie 6.2, 6.7, 11.5, and 22.8 kcal mol(-1) above the ground state of the radical, which is found to be a 6 pi-electron, (2)A(1), sigma state. C1 [Hou, Gao-Lei; Wang, Xue-Bin] Pacific NW Natl Lab, Div Phys Sci, POB 999,MS K8-88, Richland, WA 99352 USA. [Chen, Bo] Cornell Univ, Dept Chem & Chem Biol, Ithaca, NY 14853 USA. [Hrovat, David A.; Borden, Weston Thatcher] Univ N Texas, Dept Chem, 1155 Union Circle,305070, Denton, TX 76203 USA. [Hrovat, David A.; Borden, Weston Thatcher] Univ N Texas, Ctr Adv Sci Comp & Modeling, 1155 Union Circle,305070, Denton, TX 76203 USA. [Transue, Wesley J.; Cummins, Christopher C.] MIT, Dept Chem, Cambridge, MA 02139 USA. RP Wang, XB (reprint author), Pacific NW Natl Lab, Div Phys Sci, POB 999,MS K8-88, Richland, WA 99352 USA.; Chen, B (reprint author), Cornell Univ, Dept Chem & Chem Biol, Ithaca, NY 14853 USA.; Borden, WT (reprint author), Univ N Texas, Dept Chem, 1155 Union Circle,305070, Denton, TX 76203 USA.; Borden, WT (reprint author), Univ N Texas, Ctr Adv Sci Comp & Modeling, 1155 Union Circle,305070, Denton, TX 76203 USA.; Cummins, CC (reprint author), MIT, Dept Chem, Cambridge, MA 02139 USA. EM cberic@hotmail.com; ccummins@mit.edu; borden@unt.edu; xuebin.wang@pnnl.gov FU U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, the Division of Chemical Sciences, Geosciences, and Biosciences; DOE's Office of Biological and Environmental Research; Robert A. Welch Foundation [B0027]; National Science Foundation [CHE-1362118] FX The NIPES research done at PNNL was supported by U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, the Division of Chemical Sciences, Geosciences, and Biosciences, and performed using EMSL, a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated by Battelle Memorial Institute for the DOE. The theoretical calculations at UNT were supported by Grant B0027 from the Robert A. Welch Foundation. The synthesis work of [Na-kryptofix-221][P2N3] was supported by the National Science Foundation under grant no. CHE-1362118. G.-L. Hou thanks Dr Shaoguang Zhang from PNNL for providing the dry and degassed acetonitrile. NR 62 TC 2 Z9 2 U1 17 U2 23 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 2016 VL 7 IS 7 BP 4667 EP 4675 DI 10.1039/c5sc04667j PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA DP7YL UT WOS:000378715000086 ER PT J AU Wu, FT Wang, SY Fu, CB Qian, Y Gao, Y Lee, DK Cha, DH Tang, JP Hong, SY AF Wu, Fu-Ting Wang, Shu-Yu Fu, Cong-Bin Qian, Yun Gao, Yang Lee, Dong-Kyou Cha, Dong-Hyun Tang, Jian-Ping Hong, Song-You TI Evaluation and projection of summer extreme precipitation over East Asia in the Regional Model Inter-comparison Project SO CLIMATE RESEARCH LA English DT Article DE Regional Model Inter-comparison Project; RMIP; Regional climate model; Extreme precipitation; Consecutive dry days; Evaluation and future projection; East Asia ID CLIMATE-CHANGE; MONSOON PRECIPITATION; DRIVING GCM; CHINA; SIMULATION; RESOLUTION; RCM; SCENARIO; DATASET; EVENTS AB This study assesses the ability of 4 regional climate models (RCMs) from the Regional Model Inter-comparison Project (RMIP) and their regional multi-model ensemble, as well as their driving global climate model ECHAM5, to reproduce the summer extreme pre cipitation conditions in the years 1982 to 2000 and to project future (2052 to 2070) change over East Asian land areas under an A1B emission scenario. The results show that all models can adequately reproduce the spatial distribution of extreme heavy precipitation (R95P) with high spatial correlation (>0.8). However, they do not perform well in simulating summer consecutive dry days (CDD). The ensemble average of multi-RCMs substantially improve model capability to simulate summer precipitation in both total and extreme categories when compared to each individual RCM. For individual RCMs, the spread of regional differences is assessed by bias distribution. The RegCM3 model simulates less extreme precipitation, in agreement with ECHAM5. This is probably due to the lack of an internal nudge process. Composite analysis of large-scale water vapor transport and geopotential height indicate that simulated R95P biases are associated with a deficiency in capturing the low-level field. For the projection of extreme wet and dry conditions under A1B emissions, most of the models predict an overall increase in heavy precipitation and CDD over East Asia, which will enhance the risk of drought disasters in the future. C1 [Wu, Fu-Ting; Wang, Shu-Yu; Fu, Cong-Bin; Tang, Jian-Ping] Nanjing Univ, Inst Climate & Global Change Res, Nanjing 210023, Jiangsu, Peoples R China. [Wu, Fu-Ting; Wang, Shu-Yu; Fu, Cong-Bin; Tang, Jian-Ping] Nanjing Univ, Sch Atmospher Sci, Nanjing 210023, Jiangsu, Peoples R China. [Wu, Fu-Ting; Wang, Shu-Yu; Fu, Cong-Bin] Jiangsu Collaborat Innovat Ctr Climate Change, Nanjing 210023, Jiangsu, Peoples R China. [Qian, Yun; Gao, Yang] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Lee, Dong-Kyou] Seoul Natl Univ, Sch Earth & Environm Sci, Seoul 151742, South Korea. [Cha, Dong-Hyun] Ulsan Natl Inst Sci & Technol, Sch Urban & Environm Engn, Ulsan 689798, South Korea. [Hong, Song-You] Korea Inst Atmospher Predict Syst, Seoul 07071, South Korea. RP Wang, SY (reprint author), Nanjing Univ, Inst Climate & Global Change Res, Nanjing 210023, Jiangsu, Peoples R China.; Wang, SY (reprint author), Nanjing Univ, Sch Atmospher Sci, Nanjing 210023, Jiangsu, Peoples R China.; Wang, SY (reprint author), Jiangsu Collaborat Innovat Ctr Climate Change, Nanjing 210023, Jiangsu, Peoples R China. EM wsy@nju.edu.cn RI qian, yun/E-1845-2011 FU Asia-Pacific Network for Global Change (APN) [ARCP2010_04CMY_WANG]; National Basic Research and Development (973) Program of China [2011CB952004]; Jiangsu Collaborative Innovation Center for Climate Change; Korea Meteorological Administration Research and Development Program [CATER 2012-3084]; International Project Office (IPO) of the Monsoon Asia Integrated Study (MAIRS); US Department of Energy's Office of Science, Regional and Global Climate Modeling Program; Department of Energy [DE-AC05-76RL01830] FX This research was supported by the Asia-Pacific Network for Global Change (APN) under project number ARCP2010_04CMY_WANG. This research was also conducted with the support of the National Basic Research and Development (973) Program of China under grant number 2011CB952004, the Jiangsu Collaborative Innovation Center for Climate Change, and the Korea Meteorological Administration Research and Development Program under grant number CATER 2012-3084. The authors also thank the International Project Office (IPO) of the Monsoon Asia Integrated Study (MAIRS) for its support and assistance in the completion of this study. The contributions of Y.Q. and Y.G. to this study were supported by the US Department of Energy's Office of Science as part of the Regional and Global Climate Modeling Program. The Pacific Northwest National Laboratory was operated for the Department of Energy by the Battelle Memorial Institute under contract number DE-AC05-76RL01830. NR 47 TC 0 Z9 0 U1 6 U2 10 PU INTER-RESEARCH PI OLDENDORF LUHE PA NORDBUNTE 23, D-21385 OLDENDORF LUHE, GERMANY SN 0936-577X EI 1616-1572 J9 CLIM RES JI Clim. Res. PY 2016 VL 69 IS 1 BP 45 EP 58 DI 10.3354/cr01384 PG 14 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA DQ5LY UT WOS:000379248100004 ER PT J AU Lin, KM Tomsovic, K Wan, QL Dimitrovski, A AF Lin, Keman Tomsovic, Kevin Wan, Qiulan Dimitrovski, Aleksandar TI A Study of Magnetic Amplifier-based Power Flow Controller for Power System Stability Improvement SO ELECTRIC POWER COMPONENTS AND SYSTEMS LA English DT Article DE magnetic amplifier-based power flow controller; power system oscillation damping; power systems CAD ID DAMPING INTERAREA OSCILLATIONS; FAULT CURRENT LIMITER; FACTS DEVICES; DESIGN; TCSC; PSS; STATCOM; SVC AB This article presents a magnetic amplifier-based power flow controller as a new approach to control power flow based on a magnetically saturated reactor concept. The magnetic amplifier-based power flow controller uses the magnetic field as control medium to decrease the operating energy losses and increase system reliability. By providing continuous impedance, the magnetic amplifier-based power flow controller can suppress the inter-area oscillation and improve the system stability. A model of magnetic amplifier-based power flow controller is built and verified by lab experiments. A control strategy implementing the magnetic amplifier-based power flow controller is proposed to demonstrate the application of this new device to damp low-frequency oscillation in an interconnected power system. A comparative analysis of the controller's performance is carried out and incorporated with various input signals and multiple loading conditions. The simulations are conducted by power systems CAD (PSCAD, Manitoba Hydro International Ltd., Winnipeg, Canada). The results show the effectiveness of the controller in damping inter-area oscillations. C1 [Lin, Keman; Wan, Qiulan] Southeast Univ, Sch Elect Engn, 2 Sipailou,Dongli Bldg,Room 115, Nanjing 210018, Jiangsu, Peoples R China. [Tomsovic, Kevin] Univ Tennessee, Dept Elect Engn & Comp Sci, Knoxville, TN USA. [Dimitrovski, Aleksandar] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN USA. RP Wan, QL (reprint author), Southeast Univ, Sch Elect Engn, 2 Sipailou,Dongli Bldg,Room 115, Nanjing 210018, Jiangsu, Peoples R China. EM qlwan@seu.edu.cn FU U.S. Department of Energy [DE-AC05-00OR22725]; Engineering Research Center Program of the National Science Foundation; Department of Energy (NSF) [EEC-1041877]; CURENT Industry Partnership Program; China Scholarship Council FX This work was supported in part by the U.S. Department of Energy (contract DE-AC05-00OR22725), in part by the Engineering Research Center Program of the National Science Foundation and the Department of Energy (NSF award number EEC-1041877), and by the CURENT Industry Partnership Program. One author was funded by the China Scholarship Council as a visiting scholar at University of Tennessee to research. NR 18 TC 0 Z9 0 U1 3 U2 3 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 1532-5008 EI 1532-5016 J9 ELECTR POW COMPO SYS JI Electr. Power Compon. Syst. PY 2016 VL 44 IS 9 BP 966 EP 973 DI 10.1080/15325008.2015.1131770 PG 8 WC Engineering, Electrical & Electronic SC Engineering GA DQ2RN UT WOS:000379050600002 ER PT S AU Tasseff, B Bent, R Van Hentenryck, P AF Tasseff, Byron Bent, Russell Van Hentenryck, Pascal BE Quimper, CG TI Optimal Flood Mitigation over Flood Propagation Approximations SO INTEGRATION OF AI AND OR TECHNIQUES IN CONSTRAINT PROGRAMMING, CPAIOR 2016 SE Lecture Notes in Computer Science LA English DT Proceedings Paper CT 13th International Conference on Integration of Artificial Intelligence and Operations Research Techniques in Constraint Programming (CPAIOR) CY MAY 29-JUN 01, 2016 CL Banff, CANADA DE Flood mitigation; Nonlinear programming; Mixed integer programming; Approximations ID MODEL AB Globally, flooding is the most frequent among all natural disasters, commonly resulting in damage to infrastructure, economic catastrophe, and loss of life. Since the flow of water is influenced by the shape and height of topography, an effective mechanism for preventing and directing floods is to use structures that increase height, e.g., levees and sandbags. In this paper, we introduce the Optimal Flood Mitigation Problem (OFMP), which optimizes the positioning of barriers to protect critical assets with respect to a flood scenario. In its most accurate form, the OFMP is a challenging optimization problem that combines nonlinear partial differential equations with discrete barrier choices. The OFMP requires solutions that combine approaches from computational simulation and optimization. Herein, we derive linear approximations to the shallow water equations and embed them in the OFMP. Preliminary results demonstrate their effectiveness. C1 [Tasseff, Byron; Bent, Russell] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Van Hentenryck, Pascal] Univ Michigan, Ann Arbor, MI 48109 USA. RP Tasseff, B (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM btasseff@lanl.gov; rbent@lanl.gov; pvanhent@umich.edu OI Bent, Russell/0000-0002-7300-151X NR 11 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER INT PUBLISHING AG PI CHAM PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND SN 0302-9743 BN 978-3-319-33954-2; 978-3-319-33953-5 J9 LECT NOTES COMPUT SC PY 2016 VL 9676 BP 358 EP 373 DI 10.1007/978-3-319-33954-2_26 PG 16 WC Computer Science, Artificial Intelligence; Computer Science, Theory & Methods SC Computer Science GA BF0KH UT WOS:000378993700026 ER PT J AU Ranaweera, CK Wang, Z Alqurashi, E Kahol, PK Dvornic, PR Gupta, BK Ramasamy, K Mohite, AD Gupta, G Gupta, RK AF Ranaweera, C. K. Wang, Z. Alqurashi, Esam Kahol, P. K. Dvornic, P. R. Gupta, Bipin Kumar Ramasamy, Karthik Mohite, Aditya D. Gupta, Gautam Gupta, Ram K. TI Highly stable hollow bifunctional cobalt sulfides for flexible supercapacitors and hydrogen evolution SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID REDUCED GRAPHENE OXIDE; ELECTRODE MATERIALS; TUNGSTEN DISULFIDE; CARBON NANOTUBES; ENERGY-STORAGE; PERFORMANCE; CATALYSTS; NANOSHEETS; COS2; FABRICATION AB Hollow structures of NiAs-type cobalt sulfide have been synthesized by a facile hydrothermal method. These hollow structured cobalt sulfides exhibit excellent electrochemical properties for supercapacitor applications (867 F g(-1)) and respectable hydrogen evolution activity. The symmetrical supercapacitor device fabricated using cobalt sulfide nanostructures showed an areal capacitance of 260 mF cm(-2) with good flexibility and high temperature stability. The specific capacitance of the supercapacitor is enhanced over 150%, when the temperature is increased from 10 to 70 degrees C. C1 [Ranaweera, C. K.; Wang, Z.; Alqurashi, Esam; Dvornic, P. R.; Gupta, Ram K.] Pittsburg State Univ, Dept Chem, 1701 S Broadway, Pittsburg, KS 66762 USA. [Kahol, P. K.] Pittsburg State Univ, Dept Phys, 1701 S Broadway, Pittsburg, KS 66762 USA. [Gupta, Bipin Kumar] CSIR, Natl Phys Lab, Dr KS Krishnan Rd, New Delhi 110012, India. [Ramasamy, Karthik] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA. [Mohite, Aditya D.; Gupta, Gautam] Los Alamos Natl Lab, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA. RP Gupta, RK (reprint author), Pittsburg State Univ, Dept Chem, 1701 S Broadway, Pittsburg, KS 66762 USA. EM ramguptamsu@gmail.com FU Polymer Chemistry Initiative, Pittsburg State University; National Science Foundation [EPS-0903806]; Department of Energy FX Dr Ram K. Gupta expresses his sincere acknowledgment to the Polymer Chemistry Initiative, Pittsburg State University for providing financial and research support. This material is partly based upon work supported by the National Science Foundation under Award No. EPS-0903806 and matching support from the State of Kansas through the Kansas Board of Regents. Dr Ram K. Gupta acknowledges support from the Department of Energy for Visiting Faculty Program. The authors thank Dr Lifeng Dong for recording SEM/EDX. Dr G. Gupta and A. Mohite acknowledge Los Alamos LDRD. NR 39 TC 6 Z9 6 U1 29 U2 50 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 23 BP 9014 EP 9018 DI 10.1039/c6ta03158g PG 5 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DQ1FP UT WOS:000378947200011 ER PT J AU Bo, SH Wang, Y Ceder, G AF Bo, Shou-Hang Wang, Yan Ceder, Gerbrand TI Structural and Na-ion conduction characteristics of Na3PSxSe4-x SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID GLASS-CERAMIC ELECTROLYTES; CRYSTAL-STRUCTURE; BATTERIES; CATHODE; DESIGN AB The recent discovery of the isostructrual cubic Na3PS4 and Na3PSe4 as fast Na-ion conductors provided a general structural framework for the exploration of new sodium superionic conductors. In this work, we systematically investigated the structures and ionic conduction characteristics of a series of compounds with the general chemical formula of Na3PSxSe4-x. Synthesis of Na3PS4 under different conditions (e.g., temperature, reaction vessel, mass of the precursors) reveals the reactivity of the precursors with the reaction tubes, producing different polymorphs. X-ray diffraction studies on the solid solution phases Na3PSxSe4-x identified a tetragonal-to-cubic phase transition with increasing Se concentration. This observation is consistent with the computed stability of the tetragonal and cubic polymorphs, where the energy difference between the two polymorphs becomes very close to zero in Se-rich compositions. Furthermore, ab initio molecular dynamic simulations suggest that the fast Na-ion conduction in Na3PSxSe4-x may not be causally related with the symmetry or the composition of these phases. The formation of defects, instead, enables fast Na-ion conduction in this class of materials. C1 [Bo, Shou-Hang; Wang, Yan; Ceder, Gerbrand] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Bo, Shou-Hang; Ceder, Gerbrand] Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA. [Ceder, Gerbrand] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Ceder, G (reprint author), MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.; Ceder, G (reprint author), Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA.; Ceder, G (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. EM gceder@berkeley.edu FU Samsung Advanced Institute of Technology; 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-AC02-05CH11231]; Extreme Science and Engineering Discovery Environment (XSEDE) by National Science Foundation [ACI-1053575] FX This work was supported by the Samsung Advanced Institute of Technology. Use of the Advanced Photon Source at 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. Computational resources from the National Energy Research Scientific Computing Center (NERSC), 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, and from the Extreme Science and Engineering Discovery Environment (XSEDE, which is supported by National Science Foundation grant number ACI-1053575) are gratefully acknowledged. NR 27 TC 2 Z9 2 U1 18 U2 34 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 23 BP 9044 EP 9053 DI 10.1039/c6ta03027k PG 10 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DQ1FP UT WOS:000378947200015 ER PT J AU Gao, H Lian, K AF Gao, Han Lian, Keryn TI A H5BW12O40-polyvinyl alcohol polymer electrolyte and its application in solid supercapacitors SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID HETEROPOLY ACID ELECTROLYTES; DOUBLE-LAYER CAPACITORS; ELECTROCHEMICAL CAPACITORS; 12-TUNGSTOPHOSPHORIC ACID; DODECATUNGSTOSILICIC ACID; X-RAY; CONDUCTIVITY; NMR; TRANSPORT; BEHAVIOR AB A polymer electrolyte comprised of H5BW12O40 (BWA) and cross-linked polyvinyl alcohol (BWA-XLPVA) has been developed and characterized for solid supercapacitors. The performance of this polymer electrolyte was compared to that of a known polymer electrolyte based on H4SiW12O40 (SiWA). An enhanced proton conductivity was observed for BWA-XLPVA compared to its SiWA counterpart, especially under low humidity conditions (5% RH). Dielectric analyses revealed an increase of proton density and proton mobility in the BWA-based electrolyte. A solid-state H-1 NMR study showed that all protons in the BWA-based electrolyte were hydrated in the low humidity environment. This indicated that BWA had more crystallized water content than SiWA, resulting in higher proton mobility in the PVA matrix. An in situ tracking of electrode potential in solid supercapacitors was utilized to identify the reactions and the factors limiting solid supercapacitor cell voltage for both BWA-and SiWA-based polymer electrolyte systems. A solid device leveraging the BWA-based polymer electrolyte achieved a cell voltage of 1.3 V, 0.2 V wider than that of a SiWA-based device. C1 [Gao, Han; Lian, Keryn] Univ Toronto, Dept Mat Sci & Engn, Toronto, ON M5S 3E4, Canada. [Gao, Han] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Lian, K (reprint author), Univ Toronto, Dept Mat Sci & Engn, Toronto, ON M5S 3E4, Canada. EM keryn.lian@utoronto.ca FU NSERC Canada; NSERC FX We appreciate the financial support from NSERC Canada. H. Gao would like to acknowledge the NSERC Alexander Graham Bell Canada Graduate Scholarship and Hatch Graduate Scholarships for Sustainable Energy Research. We also thank Dr Sergiy Nokhrin of the Department of Chemistry at the University of Toronto for the help in solid-state NMR measurements. NR 42 TC 1 Z9 1 U1 3 U2 3 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 24 BP 9585 EP 9592 DI 10.1039/c6ta03196j PG 8 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DQ1FK UT WOS:000378946700030 ER PT J AU Das, S Gu, G Joshi, PC Yang, B Aytug, T Rouleau, CM Geohegan, DB Xiao, K AF Das, Sanjib Gu, Gong Joshi, Pooran C. Yang, Bin Aytug, Tolga Rouleau, Christopher M. Geohegan, David B. Xiao, Kai TI Low thermal budget, photonic-cured compact TiO2 layers for high-efficiency perovskite solar cells SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID PRINTED ELECTRONICS; GROWTH; FILMS; AIR AB Rapid advances in organometallic trihalide perovskite solar cells (PSCs) have positioned them to be one of the leading next generation photovoltaic technologies. However, most of the high-performance PSCs, particularly those using compact TiO2 as an electron transport layer, require a high-temperature sintering step, which is not compatible with flexible polymer-based substrates. Considering the materials of interest for PSCs and corresponding device configurations, it is technologically imperative to fabricate high-efficiency cells at low thermal budget so that they can be realized on low-temperature plastic substrates. We report on a new photonic curing technique that produces crystalline anatase-phase TiO2 films on indium tin oxide-coated glass and flexible polyethylene terephthalate (PET) substrates. The planar PSCs, using photonic-cured TiO2 films, exhibit PCEs as high as 15.0% and 11.2% on glass and flexible PET substrates, respectively, comparable to the device performance of PSCs incorporating furnace annealed TiO2 films. C1 [Das, Sanjib; Gu, Gong] Univ Tennessee, Dept Elect Engn & Comp Sci, Knoxville, TN 37996 USA. [Joshi, Pooran C.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Yang, Bin; Rouleau, Christopher M.; Geohegan, David B.; Xiao, Kai] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Aytug, Tolga] Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA. [Aytug, Tolga] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. RP Xiao, K (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM xiaok@ornl.gov RI Yang, Bin/P-8529-2014; Geohegan, David/D-3599-2013; Das, Sanjib/A-9255-2017 OI Yang, Bin/0000-0002-5667-9126; Geohegan, David/0000-0003-0273-3139; Das, Sanjib/0000-0002-5281-4458 FU Oak Ridge National Laboratory FX This research was conducted at the Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility. S. D., P. J., and T. A. acknowledge support provided by a Laboratory Directed Research and Development award from Oak Ridge National Laboratory. NR 29 TC 4 Z9 4 U1 12 U2 17 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 24 BP 9685 EP 9690 DI 10.1039/c6ta02105k PG 6 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DQ1FK UT WOS:000378946700041 ER PT J AU Davenport, GC Hittner, JB Otieno, V Karim, Z Mukundan, H Fenimore, PW Hengartner, NW McMahon, BH Kempaiah, P Ong'echa, JM Perkins, DJ AF Davenport, Gregory C. Hittner, James B. Otieno, Vincent Karim, Zachary Mukundan, Harshini Fenimore, Paul W. Hengartner, Nicolas W. McMahon, Benjamin H. Kempaiah, Prakasha Ong'echa, John M. Perkins, Douglas J. TI Reduced Parasite Burden in Children with Falciparum Malaria and Bacteremia Coinfections: Role of Mediators of Inflammation SO MEDIATORS OF INFLAMMATION LA English DT Article ID TUMOR-NECROSIS-FACTOR; MIGRATION INHIBITORY FACTOR; STAGE PLASMODIUM-CHABAUDI; INCREASED SEVERE ANEMIA; FACTOR-ALPHA; IN-VITRO; INTERFERON-GAMMA; WESTERN KENYA; NITRIC-OXIDE; CYTOKINE PROFILE AB Bacteremia and malaria coinfection is a common and life-threatening condition in children residing in sub-Saharan Africa. We previously showed that coinfection with Gram negative (G[-]) enteric Bacilli and Plasmodium falciparum (Pf[+]) was associated with reduced high-density parasitemia (HDP, >10,000 parasites/mu L), enhanced respiratory distress, and severe anemia. Since inflammatory mediators are largely unexplored in such coinfections, circulating cytokines were determined in four groups of children (n = 206, aged <3 yrs): healthy; Pf[+] alone; G[-] coinfected; and G[+] coinfected. Staphylococcus aureus and non-Typhi Salmonella were the most frequently isolated G[+] and G[-] organisms, respectively. Coinfected children, particularly those with G[-] pathogens, had lower parasite burden (peripheral and geometric mean parasitemia and HDP). In addition, both coinfected groups had increased IL-4, IL-5, IL-7, IL-12, IL-15, IL-17, IFN-gamma, and IFN-alpha and decreased TNF-alpha relative to malaria alone. Children with G[-] coinfection had higher IL-1 beta and IL-1Ra and lower IL-10 than the Pf[+] group and higher IFN-gamma than the G[+] group. To determine how the immune response to malaria regulates parasitemia, cytokine production was investigated with a multiple mediation model. Cytokines with the greatest mediational impact on parasitemia were IL-4, IL-10, IL-12, and IFN-gamma. Results here suggest that enhanced immune activation, especially in G[-] coinfected children, acts to reduce malaria parasite burden. C1 [Davenport, Gregory C.] Univ Pittsburgh, Grad Sch Publ Hlth, Dept Infect Dis & Microbiol, Pittsburgh, PA 15261 USA. [Davenport, Gregory C.; Karim, Zachary; Kempaiah, Prakasha; Perkins, Douglas J.] Univ New Mexico, Sch Med, Dept Internal Med, Ctr Global Hlth,Div Infect Dis, Albuquerque, NM 87131 USA. [Hittner, James B.] Coll Charleston, Dept Psychol, Charleston, SC 29401 USA. [Otieno, Vincent; Ong'echa, John M.; Perkins, Douglas J.] Univ New Mexico, Kenya Med Res Inst, KEMRI Labs Parasit & Viral Dis, Ctr Global Hlth Res, Kisumu, Kenya. [Mukundan, Harshini] Los Alamos Natl Lab, Div Chem, Los Alamos, NM USA. [Fenimore, Paul W.; Hengartner, Nicolas W.; McMahon, Benjamin H.] Los Alamos Natl Lab, Div Theoret, Theoret Biol Grp, Los Alamos, NM USA. RP Perkins, DJ (reprint author), Univ New Mexico, Sch Med, Dept Internal Med, Ctr Global Hlth,Div Infect Dis, Albuquerque, NM 87131 USA.; Perkins, DJ (reprint author), Univ New Mexico, Kenya Med Res Inst, KEMRI Labs Parasit & Viral Dis, Ctr Global Hlth Res, Kisumu, Kenya. EM dperkins@salud.unm.edu FU NIH [R01AI051305, D43TW005884]; Los Alamos National Laboratory, Laboratory Directed Research Development FX The authors thank Gregory C. Davenport for his dedication and he is dearly missed. His departure is truly a loss to the scientific community, both personally and professionally. The authors are grateful to the parents, guardians, and children from the Siaya County community for their participation in the study. The authors also thank all the University of New Mexico-KEMRI staff and the Siaya County Referral Hospital staff for their support during this study. We also wish to thank the Director of KEMRI for approving this paper for publication. This work was supported by NIH Grants R01AI051305 (Douglas J. Perkins) and D43TW005884 (Douglas J. Perkins) and Los Alamos National Laboratory, Laboratory Directed Research & Development (Benjamin H. McMahon, Harshini Mukundan, and Douglas J. Perkins). NR 68 TC 0 Z9 0 U1 1 U2 1 PU HINDAWI PUBLISHING CORP PI NEW YORK PA 315 MADISON AVE 3RD FLR, STE 3070, NEW YORK, NY 10017 USA SN 0962-9351 EI 1466-1861 J9 MEDIAT INFLAMM JI Mediat. Inflamm. PY 2016 AR 4286576 DI 10.1155/2016/4286576 PG 14 WC Cell Biology; Immunology SC Cell Biology; Immunology GA DQ2SS UT WOS:000379053900001 ER PT J AU Cao, YF Terebus, A Liang, J AF Cao, Youfang Terebus, Anna Liang, Jie TI ACCURATE CHEMICAL MASTER EQUATION SOLUTION USING MULTI-FINITE BUFFERS SO MULTISCALE MODELING & SIMULATION LA English DT Article DE chemical master equation; stochastic biological networks; state space truncation; steady state probability landscape; time-evolving probability landscapes; first passage time distribution ID GENE REGULATORY NETWORKS; PROTEIN-KINASE CASCADE; PHAGE-LAMBDA; BACTERIOPHAGE-LAMBDA; ESCHERICHIA-COLI; STATE; STOCHASTICITY; BISTABILITY; MECHANISM; KINETICS AB The discrete chemical master equation (dCME) provides a fundamental framework for studying stochasticity in mesoscopic networks. Because of the multiscale nature of many networks where reaction rates have a large disparity, directly solving dCMEs is intractable due to the exploding size of the state space. It is important to truncate the state space effectively with quantified errors, so accurate solutions can be computed. It is also important to know if all major probabilistic peaks have been computed. Here we introduce the accurate CME (ACME) algorithm for obtaining direct solutions to dCMEs. With multifinite buffers for reducing the state space by O(n!), exact steady-state and time-evolving network probability landscapes can be computed. We further describe a theoretical framework of aggregating microstates into a smaller number of macrostates by decomposing a network into independent aggregated birth and death processes and give an a priori method for rapidly determining steady-state truncation errors. The maximal sizes of the finite buffers for a given error tolerance can also be precomputed without costly trial solutions of dCMEs. We show exactly computed probability landscapes of three multiscale networks, namely, a 6-node toggle switch, 11-node phage-lambda epigenetic circuit, and 16-node MAPK cascade network, the latter two with no known solutions. We also show how probabilities of rare events can be computed from first-passage times, another class of unsolved problems challenging for simulation-based techniques due to large separations in time scales. Overall, the ACME method enables accurate and efficient solutions of the dCME for a large class of networks. C1 [Cao, Youfang; Terebus, Anna; Liang, Jie] Univ Illinois, Dept Bioengn, Chicago, IL 60607 USA. [Cao, Youfang] Los Alamos Natl Lab, Ctr Nonlinear Studies CNLS, Los Alamos, NM 87545 USA. [Cao, Youfang] Los Alamos Natl Lab, Theoret Biol & Biophys T 6, Los Alamos, NM 87545 USA. RP Liang, J (reprint author), Univ Illinois, Dept Bioengn, Chicago, IL 60607 USA. EM ycao@lanl.gov; anna.terebus@gmail.com; jliang@uic.edu FU NIH [GM079804]; NSF [MCB1415589]; Chicago Biomedical Consortium; Searle Funds at The Chicago Community Trust; U.S. Department of Energy through the LANL/LDRD Program FX This work was supported by NIH grant GM079804, NSF grant MCB1415589, and the Chicago Biomedical Consortium with support from the Searle Funds at The Chicago Community Trust.; This author gratefully acknowledges the support of the U.S. Department of Energy through the LANL/LDRD Program for this work. NR 84 TC 3 Z9 3 U1 1 U2 1 PU SIAM PUBLICATIONS PI PHILADELPHIA PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA SN 1540-3459 EI 1540-3467 J9 MULTISCALE MODEL SIM JI Multiscale Model. Simul. PY 2016 VL 14 IS 2 BP 923 EP 963 DI 10.1137/15M1034180 PG 41 WC Mathematics, Interdisciplinary Applications; Physics, Mathematical SC Mathematics; Physics GA DQ6ZS UT WOS:000379356600013 PM 27761104 ER PT B AU Shi, L Tien, M Fredrickson, JK Zachara, JM Rosso, KM AF Shi, Liang Tien, Ming Fredrickson, James K. Zachara, John M. Rosso, Kevin M. BE Louro, RO DiazMoreno, I TI Microbial Redox Proteins and Protein Complexes for Extracellular Respiration SO REDOX PROTEINS IN SUPERCOMPLEXES AND SIGNALOSOMES SE Series on Biophysics LA English DT Article; Book Chapter ID SHEWANELLA-ONEIDENSIS MR-1; C-TYPE CYTOCHROME; OUTER-MEMBRANE CYTOCHROMES; FE(III) OXIDE REDUCTION; RHODOPSEUDOMONAS-PALUSTRIS TIE-1; CONDUCTIVE BACTERIAL NANOWIRES; METAL-REDUCING MICROORGANISM; ELECTRON-TRANSFER REACTIONS; II SECRETION SYSTEM; SP HRCR-1 BIOFILMS C1 [Shi, Liang; Fredrickson, James K.; Zachara, John M.; Rosso, Kevin M.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Tien, Ming] Penn State Univ, University Pk, PA 16802 USA. RP Shi, L (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. NR 149 TC 2 Z9 2 U1 3 U2 3 PU CRC PRESS-TAYLOR & FRANCIS GROUP PI BOCA RATON PA 6000 BROKEN SOUND PARKWAY NW, STE 300, BOCA RATON, FL 33487-2742 USA BN 978-1-4822-5111-1; 978-1-4822-5110-4 J9 SER BIOPHYS PY 2016 BP 187 EP 216 PG 30 WC Biochemistry & Molecular Biology; Biophysics; Cell Biology SC Biochemistry & Molecular Biology; Biophysics; Cell Biology GA BF0KQ UT WOS:000379003100009 ER PT J AU Ugur, G Akgun, B Jiang, Z Narayanan, S Satija, S Foster, MD AF Ugur, Gokce Akgun, Bulent Jiang, Zhang Narayanan, Suresh Satija, Sushil Foster, Mark D. TI Effect of tethering on the surface dynamics of a thin polymer melt layer SO SOFT MATTER LA English DT Article ID GLASS-TRANSITION TEMPERATURE; BRUSH; FILMS; FLUORESCENCE; EQUIVALENCE; POLYSTYRENE; ADSORPTION; WAVES AB The surface height fluctuations of a layer of low molecular weight (2.2k) untethered perdeuterated polystyrene (dPS) chains adjacent to a densely grafted polystyrene brush are slowed dramatically. Due to the interpenetration of the brush with the layer of "untethered chains" a hydrodynamic continuum theory can only describe the fluctuations when the effective thickness of the film is taken to be that which remains above the swollen brush. The portion of the film of initially untethered chains that interpenetrates with the brush becomes so viscous as to effectively play the role of a rigid substrate. Since these hybrid samples containing a covalently tethered layer at the bottom do not readily dewet, and are more robust than thin layers of untethered short chains on rigid substrates, they provide a route for tailoring polymer layer surface properties such as wetting, adhesion and friction. C1 [Ugur, Gokce] Arcelik AS Tuzla, Mat Technol, Cent R&D, TR-34950 Istanbul, Turkey. [Akgun, Bulent] Bogazici Univ, Dept Chem, TR-34342 Istanbul, Turkey. [Jiang, Zhang; Narayanan, Suresh] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Satija, Sushil] NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA. [Foster, Mark D.] Univ Akron, Dept Polymer Sci, Akron, OH 44325 USA. RP Akgun, B (reprint author), Bogazici Univ, Dept Chem, TR-34342 Istanbul, Turkey.; Foster, MD (reprint author), Univ Akron, Dept Polymer Sci, Akron, OH 44325 USA. EM bulent.akgun@boun.edu.tr; mfoster@uakron.edu RI Akgun, Bulent/H-3798-2011 FU American Chemical Society Petroleum Research Fund [AC7-42995]; Bogazici University [B.U. 9080]; US Department of Energy, Office of Science, Office of Basic Energy Science [DE-AC02-06CH11357] FX BA, GU and MDF acknowledge the assistance of Scott Collins in performing air sensitive synthetic steps and partial support made by the donors of The American Chemical Society Petroleum Research Fund (AC7-42995) and Bogazici University Research Fund (B.U. 9080) for this research. The use of the Advanced Photon Source was supported by the US Department of Energy, Office of Science, Office of Basic Energy Science, under Contract No. DE-AC02-06CH11357. NR 28 TC 2 Z9 2 U1 5 U2 5 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X EI 1744-6848 J9 SOFT MATTER JI Soft Matter PY 2016 VL 12 IS 24 BP 5372 EP 5377 DI 10.1039/c6sm00179c PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA DQ1AZ UT WOS:000378934400014 PM 27222250 ER PT J AU Martin, JE AF Martin, James E. TI On the origin of vorticity in magnetic particle suspensions subjected to triaxial fields SO SOFT MATTER LA English DT Article ID FLUIDS AB We have recently reported that two classes of time-dependent triaxial magnetic fields can induce vorticity in magnetic particle suspensions. The first class - symmetry - breaking fields - is comprised of two ac components and one dc component. The second class - rational triad fields - is comprised of three ac components. In both cases deterministic vorticity occurs when the ratios of the field frequencies form rational numbers. A strange aspect of these fields is that they produce fluid vorticity without generally having a circulating field vector, such as would occur in a rotating field. It has been shown, however, that the symmetry of the field trajectory, considered jointly with that of the converse field, allows vorticity to occur around one particular field axis. This axis might be any of the field components, and is determined by the relative frequencies of the field components. However, the symmetry theories give absolutely no insight into why vorticity should occur. In this paper we propose a particle-based model of vorticity in these driven fluids. This model proposes that particles form volatile chains that follow, but lag behind, the dynamic field vector. This model is consistent with the predictions of symmetry theory and gives reasonable agreement with previously reported torque density measurements for a variety of triaxial fields. C1 [Martin, James E.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Martin, JE (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Laboratory-Directed Research and Development (LDRD) office at Sandia National Laboratories 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. This work was supported by the Laboratory-Directed Research and Development (LDRD) office at Sandia National Laboratories. NR 17 TC 1 Z9 1 U1 2 U2 3 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X EI 1744-6848 J9 SOFT MATTER JI Soft Matter PY 2016 VL 12 IS 25 BP 5636 EP 5644 DI 10.1039/c6sm00557h PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA DQ1BF UT WOS:000378935000016 PM 27263641 ER PT J AU Paller, MH Prusha, BA Fletcher, DE Kosnicki, E Sefick, SA Jarrell, MS Sterrett, SC Grosse, AM Tuberville, TD Feminella, JW AF Paller, Michael H. Prusha, Blair A. Fletcher, Dean E. Kosnicki, Ely Sefick, Stephen A. Jarrell, Miller S. Sterrett, Sean C. Grosse, Andrew M. Tuberville, Tracey D. Feminella, Jack W. TI Factors Influencing Stream Fish Species Composition and Functional Properties at Multiple Spatial Scales in the Sand Hills of the Southeastern United States SO TRANSACTIONS OF THE AMERICAN FISHERIES SOCIETY LA English DT Article ID COASTAL-PLAIN STREAMS; ASSEMBLAGE STRUCTURE; BIOTIC INTEGRITY; LONGITUDINAL PATTERNS; BLACKWATER RIVER; COMMUNITIES; USA; DIVERSITY; INDEX; HOMOGENIZATION AB An understanding of how fish communities differ among river basin, watershed, and stream reach spatial scales and the factors that influence these differences can help in the design of effective conservation programs and the development of reference models that appropriately represent biota under relatively undisturbed conditions. We assessed the heterogeneity among fish assemblages in first-to fourth-order stream sites from four river basins ( Savannah, Chattahoochee, Cape Fear, and Pee Dee rivers) within the Sand Hills ecoregion of the southeastern USA and compared it with the heterogeneity associated with watershed and stream reach spatial scales. Fifty-five species of fish representing 15 families were collected by electrofishing, with the most speciose families being Cyprinidae, Centrarchidae, Percidae, Ictaluridae, and Catostomidae. Constrained ordination identified clearly demarcated species assemblages among river basins as well as subbasin environmental variables that affected fish species composition; the amounts of variance attributable to basin, watershed, and stream reach spatial scales were roughly equivalent. Prominent differences occurred between Gulf of Mexico coast and Atlantic coast river basins, but differences among Atlantic coast basins were also apparent. Key variables at the watershed scale included watershed size, relief, extent of anthropogenic disturbance, and forest cover; key variables at the stream reach scale included instream habitat quality, proximity to a larger stream, and stream width. Fish assemblage collective and functional properties were more strongly influenced by variables acting at watershed and stream reach spatial scales than by differences among basins. Species richness peaked at intermediate levels of habitat quality as a likely result of biotic homogenization, indicating that the least disturbed sites within the region do not necessarily possess the highest species richness. Failure to consider this may lead to the overrating of moderately disturbed sites and the underrating of minimally disturbed sites, thus contributing to false conclusions about fish assemblage integrity. C1 [Paller, Michael H.; Fletcher, Dean E.; Grosse, Andrew M.; Tuberville, Tracey D.] Savannah River Ecol Lab, 227 Gateway Dr, Aiken, SC 29802 USA. [Prusha, Blair A.] Midwest Biodivers Inst, 5530 Olentangy River Rd, Columbus, OH 43235 USA. [Kosnicki, Ely; Sefick, Stephen A.; Jarrell, Miller S.; Feminella, Jack W.] Auburn Univ, Dept Biol Sci, 331 Funchess Hall, Auburn, AL 36849 USA. [Kosnicki, Ely] State Univ New York, Coll Brockport, Dept Environm Sci & Biol, 350 New Campus Dr, Brockport, NY 14420 USA. [Sterrett, Sean C.] Univ Georgia, Warnell Sch Forestry & Nat Resources, 180 East Green St, Athens, GA 30602 USA. RP Paller, MH (reprint author), Savannah River Ecol Lab, 227 Gateway Dr, Aiken, SC 29802 USA. EM michael.paller@srnl.doe.gov FU U.S. Department of Defense through Strategic Environmental Research and Development Program [RC-1694] FX This research was supported by the U.S. Department of Defense through the Strategic Environmental Research and Development Program (Project RC-1694). We thank Department of Defense natural resource managers in Fort Benning, Fort Bragg, and Fort Gordon, with special thanks to Hugh Westbury, Charles Bryan, and Robert Drumm. Appreciation is also extended to Colby Farrow for assisting with field sampling and to Bud Freeman for assisting with fish taxonomy. We are grateful to the anonymous reviewers, whose comments substantially improved this manuscript. NR 61 TC 1 Z9 1 U1 5 U2 8 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 2016 VL 145 IS 3 BP 545 EP 562 DI 10.1080/00028487.2015.1135190 PG 18 WC Fisheries SC Fisheries GA DQ2UL UT WOS:000379058600009 ER PT J AU LaBarge, MA Mora-Blanco, EL Samson, S Miyano, M AF LaBarge, Mark A. Mora-Blanco, E. Lorena Samson, Susan Miyano, Masaru TI Breast Cancer beyond the Age of Mutation SO GERONTOLOGY LA English DT Article DE Breast cancer; Aging; Microenvironment; Epigenetics ID MAMMARY EPITHELIAL-CELLS; SOMATIC MUTATIONS; GENE-EXPRESSION; COLORECTAL-CANCER; TUMOR-CELLS; STEM-CELLS; RISK; MICROENVIRONMENT; METHYLATION; GENOME AB Age is the greatest risk factor for breast cancer, but the reasons underlying this association are unclear. While there is undeniably a genetic component to all cancers, the accumulation of mutations with age is insufficient to explain the age-dependent increase in breast cancer incidence. In this viewpoint, we propose a multilevel framework to better understand the respective roles played by somatic mutation, microenvironment, and epigenetics making women more susceptible to breast cancer with age. The process of aging is associated with gradual breast tissue changes that not only corrupt the tumor-suppressive activity of normal tissue but also impose age-specific epigenetic changes that alter gene expression, thus reinforcing cellular phenotypes that are associated with a continuum of age-related tissue micro-environments. The evidence discussed here suggests that while the riddle of whether epigenetics drives microenvironmental changes, or whether changes in the microenvironment alter heritable cellular memory has not been solved, a path has been cleared enabling functional analysis leading to the prediction of key nodes in the network that link the microenvironment with the epigenome. The hypothesis that the accumulation of somatic mutations with age drives the age-related increase in breast cancer incidence, if correct, has a somewhat nihilistic conclusion, namely that cancers will be impossible to avoid. Alternatively, if microenvironment-driven epigenetic changes are the key to explaining susceptibility to age-related breast cancers, then there is hope that primary prevention is possible because epigenomes are relatively malleable. (C) 2015 The Author(s) Published by S. Karger AG, Basel C1 [LaBarge, Mark A.; Mora-Blanco, E. Lorena; Miyano, Masaru] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. [Samson, Susan] Univ Calif San Francisco, Breast Oncol Program, BSAC, San Francisco, CA 94143 USA. RP LaBarge, MA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd,MS977, Berkeley, CA 94720 USA. EM MALabarge@lbl.gov FU National Institutes of Aging [NIA R01AG040081]; California Breast Cancer Research Program; Anita Tarr Turk Fund for Breast Cancer Research [20IB-0109]; Era of Hope Scholar Award from Congressionally Directed Medical Research Program's Breast Cancer Research Program [BC141351] FX We are grateful for the generous support received from the National Institutes of Aging (NIA R01AG040081), the California Breast Cancer Research Program and Anita Tarr Turk Fund for Breast Cancer Research (20IB-0109), and the Era of Hope Scholar Award (BC141351) from the Congressionally Directed Medical Research Program's Breast Cancer Research Program. NR 63 TC 1 Z9 1 U1 0 U2 0 PU KARGER PI BASEL PA ALLSCHWILERSTRASSE 10, CH-4009 BASEL, SWITZERLAND SN 0304-324X EI 1423-0003 J9 GERONTOLOGY JI Gerontology PY 2016 VL 62 IS 4 BP 434 EP 442 DI 10.1159/000441030 PG 9 WC Geriatrics & Gerontology SC Geriatrics & Gerontology GA DP1NY UT WOS:000378257900008 PM 26539838 ER PT J AU McMillan, H Montanari, A Cudennec, C Savenije, H Kreibich, H Krueger, T Liu, J Mejia, A Van Loon, A Aksoy, H Di Baldassarre, G Huang, Y Mazvimavi, D Rogger, M Sivakumar, B Bibikova, T Castellarin, A Chen, YB Finger, D Gelfan, A Hannah, DM Hoekstra, AY Li, HY Maskey, S Mathevet, T Mijic, A Acuna, AP Polo, MJ Rosales, V Smith, P Viglione, A Srinivasan, V Toth, E Van Nooyen, R Xia, J AF McMillan, Hilary Montanari, Alberto Cudennec, Christophe Savenije, Hubert Kreibich, Heidi Krueger, Tobias Liu, Junguo Mejia, Alfonso Van Loon, Anne Aksoy, Hafzullah Di Baldassarre, Giuliano Huang, Yan Mazvimavi, Dominc Rogger, Magdalena Sivakumar, Bellie Bibikova, Tatiana Castellarin, Attilio Chen, Yangbo Finger, David Gelfan, Alexander Hannah, David M. Hoekstra, Arjen Y. Li, Hongyi Maskey, Shreedhar Mathevet, Thibault Mijic, Ana Pedrozo Acuna, Adrian Polo, Maria J. Rosales, Victor Smith, Paul Viglione, Alberto Srinivasan, Veena Toth, Elena Van Nooyen, Ronald Xia, Jun TI Panta Rhei 2013-2015: global perspectives on hydrology, society and change SO HYDROLOGICAL SCIENCES JOURNAL-JOURNAL DES SCIENCES HYDROLOGIQUES LA English DT Article DE Panta Rhei; hydrological decade; socio-hydrology; climate change; human impacts; global hydrology; water resources; water security; society ID WATER-RESOURCES MANAGEMENT; RIVER-BASIN; CLIMATE-CHANGE; FLOOD RISK; BIAS CORRECTION; EXTREME FLOOD; ENERGY NEXUS; TIME-SERIES; WASTE-WATER; JUNE 2013 AB In 2013, the International Association of Hydrological Sciences (IAHS) launched the hydrological decade 2013-2022 with the theme "Panta Rhei: Change in Hydrology and Society". The decade recognizes the urgency of hydrological research to understand and predict the interactions of society and water, to support sustainable water resource use under changing climatic and environmental conditions. This paper reports on the first Panta Rhei biennium 2013-2015, providing a comprehensive resource that describes the scope and direction of Panta Rhei. We bring together the knowledge of all the Panta Rhei working groups, to summarize the most pressing research questions and how the hydrological community is progressing towards those goals. We draw out interconnections between different strands of research, and reflect on the need to take a global view on hydrology in the current era of human impacts and environmental change. Finally, we look back to the six driving science questions identified at the outset of Panta Rhei, to quantify progress towards those aims. C1 [McMillan, Hilary] Natl Inst Water & Atmospher Res, Christchurch, New Zealand. [Montanari, Alberto; Castellarin, Attilio; Toth, Elena] Univ Bologna, Dept DICAM, Bologna, Italy. [Cudennec, Christophe] INRA, Soil Agro & HydroSyst, UMR1069, Agrocampus Ouest, F-35042 Rennes, France. [Savenije, Hubert; Van Nooyen, Ronald] Delft Univ Technol, Dept Water Management, Delft, Netherlands. [Kreibich, Heidi] German Res Ctr Geosci, Hydrol Sect, Potsdam, Germany. [Krueger, Tobias] Humboldt Univ, IRI THESys, D-10099 Berlin, Germany. [Liu, Junguo] South Univ Sci & Technol China, Sch Environm Sci & Engn, Shenzhen, Peoples R China. [Mejia, Alfonso] Penn State Univ, Dept Civil & Environm Engn, University Pk, PA 16802 USA. [Van Loon, Anne; Hannah, David M.] Univ Birmingham, Sch Geog Earth & Environm Sci, Birmingham, W Midlands, England. [Aksoy, Hafzullah] Istanbul Tech Univ, Dept Civil Engn, TR-80626 Istanbul, Turkey. [Di Baldassarre, Giuliano] Uppsala Univ, Dept Earth Sci, Uppsala, Sweden. [Huang, Yan] Changjiang Water Resources Commiss, Wuhan, Peoples R China. [Mazvimavi, Dominc] Univ Western Cape, Cape Town, South Africa. [Rogger, Magdalena; Viglione, Alberto] Vienna Univ Technol, Inst Hydraul Engn & Water Resources Managem, A-1040 Vienna, Austria. [Sivakumar, Bellie] Univ New S Wales, Sch Civil & Environm Engn, Sydney, NSW, Australia. [Sivakumar, Bellie] Univ Calif Davis, Dept Land Air & Water Resources, Davis, CA 95616 USA. [Bibikova, Tatiana] Russian Acad Sci, Inst Geog, Dept Hydrol, Moscow V71, Russia. [Chen, Yangbo] Sun Yat Sen Univ, Sch Geog & Planning, Lab Water Disaster Management & Hydroinfomat, Guangzhou 510275, Guangdong, Peoples R China. [Finger, David] Reykjavik Univ, Sch Sci & Engn, Reykjavik, Iceland. [Gelfan, Alexander] Russian Acad Sci, Water Problems Inst, Moscow, Russia. [Hoekstra, Arjen Y.] Univ Twente, Dept Water Engn & Management, POB 217, NL-7500 AE Enschede, Netherlands. [Li, Hongyi] US DOE, Pacific NW Natl Lab, Hydrol Tech Grp, Richland, WA USA. [Maskey, Shreedhar] UNESCO IHE Inst Water Educ, Dept Water Sci & Engn, Delft, Netherlands. [Mathevet, Thibault] EDF DTG Div Tech Gen, Grenoble, France. [Mijic, Ana] Univ London Imperial Coll Sci Technol & Med, Dept Civil & Environm Engn, London, England. [Pedrozo Acuna, Adrian] Univ Nacl Autonoma Mexico, Inst Engn, Mexico City 04510, DF, Mexico. [Polo, Maria J.] Univ Cordoba, Dept Hydraul Engn, Cordoba, Spain. [Rosales, Victor] Inst Mexicano Petr, Mexico City, DF, Mexico. [Smith, Paul] Univ Lancaster, Lancaster Environm Ctr, Lancaster, England. [Srinivasan, Veena] Ashoka Trust Res Ecol & Environm, Bangalore, Karnataka, India. [Xia, Jun] Wuhan Univ, Res Inst Water Secur, Wuhan 430072, Peoples R China. [McMillan, Hilary] San Diego State Univ, Dept Geog, San Diego, CA 92182 USA. RP McMillan, H (reprint author), Natl Inst Water & Atmospher Res, Christchurch, New Zealand. EM h.mcmillan@niwa.co.nz RI Gelfan, Alexander/E-4061-2010; Krueger, Tobias/D-7305-2011; Hannah, David/B-9221-2015; Montanari, Alberto/B-5427-2009; UMR SAS, INRA/L-1751-2013; UMR SAS, Agrohydrologie/D-3726-2012; Hoekstra, Arjen/B-4980-2008; McMillan, Hilary/C-6772-2009; Cudennec, Christophe/A-6952-2008; Di Baldassarre, Giuliano/C-7304-2009; Castellarin, Attilio/B-2508-2009; OI Hannah, David/0000-0003-1714-1240; Montanari, Alberto/0000-0001-7428-0410; Rogger, Magdalena/0000-0003-0389-2262; Hoekstra, Arjen/0000-0002-4769-5239; McMillan, Hilary/0000-0002-9330-9730; Cudennec, Christophe/0000-0002-1707-8926; Di Baldassarre, Giuliano/0000-0002-8180-4996; Castellarin, Attilio/0000-0002-6111-0612; Mathevet, Thibault/0000-0002-4142-4454; Polo, Maria J./0000-0002-6296-2198 FU IAHS FX We thank IAHS for their vision and support for the Panta Rhei hydrological decade. We also thank all scientists who participate in a Panta Rhei working group, and therefore contribute to the success of the initiative. We are grateful to Demetris Koutsoyiannis, Thorsten Wagener and an anonymous reviewer for their constructive and thorough comments that helped us to improve this paper. NR 210 TC 4 Z9 4 U1 17 U2 28 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 0262-6667 EI 2150-3435 J9 HYDROLOG SCI J JI Hydrol. Sci. J.-J. Sci. Hydrol. PY 2016 VL 61 IS 7 BP 1174 EP 1191 DI 10.1080/02626667.2016.1159308 PG 18 WC Water Resources SC Water Resources GA DP7RU UT WOS:000378697700002 ER PT S AU Lubin, M Yamangil, E Bent, R Vielma, JP AF Lubin, Miles Yamangil, Emre Bent, Russell Vielma, Juan Pablo BE Louveaux, Q Skutella, M TI Extended Formulations in Mixed-Integer Convex Programming SO INTEGER PROGRAMMING AND COMBINATORIAL OPTIMIZATION, IPCO 2016 SE Lecture Notes in Computer Science LA English DT Proceedings Paper CT 18th International Conference on Integer Programming and Combinatorial Optimization (IPCO) CY JUN 01-03, 2016 CL Liege, BELGIUM ID NONLINEAR PROGRAMS; OUTER APPROXIMATION; OPTIMIZATION; BRANCH AB We present a unifying framework for generating extended formulations for the polyhedral outer approximations used in algorithms for mixed-integer convex programming (MICP). Extended formulations lead to fewer iterations of outer approximation algorithms and generally faster solution times. First, we observe that all MICP instances from the MINLPLIB2 benchmark library are conic representable with standard symmetric and nonsymmetric cones. Conic reformulations are shown to be effective extended formulations themselves because they encode separability structure. For mixed-integer conic-representable problems, we provide the first outer approximation algorithm with finite-time convergence guarantees, opening a path for the use of conic solvers for continuous relaxations. We then connect the popular modeling framework of disciplined convex programming (DCP) to the existence of extended formulations independent of conic representability. We present evidence that our approach can yield significant gains in practice, with the solution of a number of open instances from the MINLPLIB2 benchmark library. C1 [Lubin, Miles; Vielma, Juan Pablo] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Yamangil, Emre; Bent, Russell] Los Alamos Natl Lab, Los Alamos, NM USA. RP Lubin, M (reprint author), MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. EM mlubin@mit.edu OI Bent, Russell/0000-0002-7300-151X NR 29 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER INT PUBLISHING AG PI CHAM PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND SN 0302-9743 BN 978-3-319-33461-5; 978-3-319-33460-8 J9 LECT NOTES COMPUT SC PY 2016 VL 9682 BP 102 EP 113 DI 10.1007/978-3-319-33461-5_9 PG 12 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BF0JY UT WOS:000378937500009 ER PT J AU Hoffman, MJ Fountain, AG Liston, GE AF Hoffman, Matthew J. Fountain, Andrew G. Liston, Glen E. TI Distributed modeling of ablation (1996-2011) and climate sensitivity on the glaciers of Taylor Valley, Antarctica SO JOURNAL OF GLACIOLOGY LA English DT Article DE Antarctic glaciology; energy balance; glacier ablation phenomena; glacier mass balance; melt - surface ID MCMURDO DRY VALLEYS; SURFACE-ENERGY-BALANCE; KING-GEORGE-ISLAND; SPECTRAL ALBEDO; MASS-BALANCE; DIFFUSE FRACTION; FOEHN WINDS; ICE-SHEET; SNOW; RADIATION AB The McMurdo Dry Valleys of Antarctica host the coldest and driest ecosystem on Earth, which is acutely sensitive to the availability of water coming from glacial runoff. We modeled the spatial variability in ablation and assessed climate sensitivity of the glacier ablation zones using 16 years of meteorological and surface mass-balance observations collected in Taylor Valley. Sublimation was the primary form of mass loss over much of the ablation zones, except for near the termini where melt, primarily below the surface, dominated. Microclimates in similar to 10 m scale topographic basins generated melt rates up to ten times higher than over smooth glacier surfaces. In contrast, the vertical terminal cliffs on the glaciers can have higher or lower melt rates than the horizontal surfaces due to differences in incoming solar radiation. The model systematically underpredicted ablation for the final 5 years studied, possibly due to an increase of windblown sediment. Surface mass-balance sensitivity to temperature was similar to-0.02 m w.e. K-1, which is among the smallest magnitudes observed globally. We also identified a high sensitivity to ice albedo, with a decrease of 0.02 having similar effects as a 1 K increase in temperature, and a complex sensitivity to wind speed. C1 [Hoffman, Matthew J.] Los Alamos Natl Lab, Fluid Dynam Grp, Los Alamos, NM 87545 USA. [Fountain, Andrew G.] Portland State Univ, Dept Geol, Portland, OR 97207 USA. [Liston, Glen E.] Colorado State Univ, Cooperat Inst Res Atmosphere, Ft Collins, CO 80523 USA. RP Hoffman, MJ (reprint author), Los Alamos Natl Lab, Fluid Dynam Grp, Los Alamos, NM 87545 USA. EM mhoffman@lanl.gov FU US National Science Foundation (NSF) Office of Polar Programs [ANT-0423595, ANT-0233823]; Earth System Modeling program of the Office of Biological and Environmental Research within US Department of Energy's Office of Science FX This work was funded by US National Science Foundation (NSF) Office of Polar Programs grants ANT-0423595 and ANT-0233823 and the Earth System Modeling program of the Office of Biological and Environmental Research within the US Department of Energy's Office of Science. We thank two anonymous reviewers for constructive reviews and Scientific Editor Martyn Tranter and Chief Editor Jo Jacka for guiding the review process. NR 87 TC 3 Z9 3 U1 7 U2 16 PU CAMBRIDGE UNIV PRESS PI CAMBRIDGE PA EDINBURGH BLDG, SHAFTESBURY RD, CB2 8RU CAMBRIDGE, ENGLAND SN 0022-1430 EI 1727-5652 J9 J GLACIOL JI J. Glaciol. PY 2016 VL 62 IS 232 BP 215 EP 229 DI 10.1017/jog.2015.2 PG 15 WC Geography, Physical; Geosciences, Multidisciplinary SC Physical Geography; Geology GA DP9OG UT WOS:000378825100001 ER PT J AU Llorens, MG Griera, A Bons, PD Roessiger, J Lebensohn, R Evans, L Weikusat, I AF Llorens, Maria-Gema Griera, Albert Bons, Paul D. Roessiger, Jens Lebensohn, Ricardo Evans, Lynn Weikusat, Ilka TI Dynamic recrystallisation of ice aggregates during co-axial viscoplastic deformation: a numerical approach SO JOURNAL OF GLACIOLOGY LA English DT Article DE crystal growth; ice crystal studies; ice rheology; recrystallisation ID STRAIN GRADIENT PLASTICITY; POLYCRYSTALLINE ICE; GRAIN-GROWTH; POLAR ICE; TEXTURE DEVELOPMENT; FIELD FLUCTUATIONS; CRYSTAL SIZE; MICROSTRUCTURAL FEATURES; ELLIPSOIDAL INCLUSION; NONLINEAR COMPOSITES AB Results of numerical simulations of co-axial deformation of pure ice up to high-strain, combining full-field modelling with recrystallisation are presented. Grain size and lattice preferred orientation analysis and comparisons between simulations at different strain-rates show how recrystallisation has a major effect on the microstructure, developing larger and equi-dimensional grains, but a relatively minor effect on the development of a preferred orientation of c-axes. Although c-axis distributions do not vary much, recrystallisation appears to have a distinct effect on the relative activities of slip systems, activating the pyramidal slip system and affecting the distribution of a-axes. The simulations reveal that the survival probability of individual grains is strongly related to the initial grain size, but only weakly dependent on hard or soft orientations with respect to the flow field. Dynamic recrystallisation reduces initial hardening, which is followed by a steady state characteristic of pure-shear deformation. C1 [Llorens, Maria-Gema; Bons, Paul D.; Roessiger, Jens; Weikusat, Ilka] Univ Tubingen, Dept Geosci, Wilhelmstr 56, D-72074 Tubingen, Germany. [Llorens, Maria-Gema; Weikusat, Ilka] Alfred Wegener Inst Polar & Marine Res, Alten Hafen 26, Bremerhaven, Germany. [Griera, Albert] Univ Autonoma Barcelona, Dept Geol, Bellaterra 08193, Barcelona, Spain. [Lebensohn, Ricardo] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. [Evans, Lynn] Monash Univ, Sch Earth Atmosphere & Environm Sci, Clayton, Vic 3800, Australia. RP Llorens, MG (reprint author), Univ Tubingen, Dept Geosci, Wilhelmstr 56, D-72074 Tubingen, Germany.; Llorens, MG (reprint author), Alfred Wegener Inst Polar & Marine Res, Alten Hafen 26, Bremerhaven, Germany. EM maria-gema.llorens-verde@uni-tuebingen.de RI Lebensohn, Ricardo/A-2494-2008; Weikusat, Ilka/E-8826-2015; OI Lebensohn, Ricardo/0000-0002-3152-9105; Weikusat, Ilka/0000-0002-3023-6036; Evans, Lynn/0000-0002-0954-6072 FU HGF [VH-NG-802] FX We thank Daniela Jansen for discussions and ideas. We thank all the members of the ELLE development group, in particular Sandra Piazolo and Verity Borthwick for their contributions to the simulation code. The study was funded by HGF (VH-NG-802). We thank the editor and two anonymous reviewers for their critical, but very helpful comments and corrections. NR 139 TC 5 Z9 5 U1 1 U2 2 PU CAMBRIDGE UNIV PRESS PI CAMBRIDGE PA EDINBURGH BLDG, SHAFTESBURY RD, CB2 8RU CAMBRIDGE, ENGLAND SN 0022-1430 EI 1727-5652 J9 J GLACIOL JI J. Glaciol. PY 2016 VL 62 IS 232 BP 359 EP 377 DI 10.1017/jog.2016.28 PG 19 WC Geography, Physical; Geosciences, Multidisciplinary SC Physical Geography; Geology GA DP9OG UT WOS:000378825100012 ER PT J AU Dubey, A Kantack, N Adhikari, N Reza, KM Venkatesan, S Kumar, M Khatiwada, D Darling, S Qiao, QQ AF Dubey, Ashish Kantack, Nicholas Adhikari, Nirmal Reza, Khan Mamun Venkatesan, Swaminathan Kumar, Mukesh Khatiwada, Devendra Darling, Seth Qiao, Qiquan TI Room temperature, air crystallized perovskite film for high performance solar cells SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID CARRIER RECOMBINATION; EFFICIENCY; POLYMER; SINGLE; INTERFACE; IODIDE; TRANSFORMATION; DEGRADATION; DEPOSITION; CONVERSION AB For the first time, room temperature heating free growth and crystallization of perovskite films in ambient air without the use of thermal annealing is reported. Highly efficient perovskite nanorod-based solar cells were made using ITO/PEDOT:PSS/CH3NH3PbI3 nanorods/PC60BM/rhodamine/Ag. All the layers except PEDOT:PSS were processed at room temperature thereby eliminating the need for thermal treatment. Perovskite films were spin coated inside a N-2 filled glovebox and immediately were taken outside in air having 40% relative humidity (RH). Exposure to humid air was observed to promote the crystallization process in perovskite films even at room temperature. Perovskite films kept for 5 hours in ambient air showed nanorod-like morphology having high crystallinity, with devices exhibiting the highest PCE of 16.83%, which is much higher than the PCE of 11.94% for traditional thermally annealed perovskite film based devices. It was concluded that moisture plays an important role in room temperature crystallization of pure perovskite nanorods, showing improved optical and charge transport properties, which resulted in high performance solar cells. C1 [Dubey, Ashish; Kantack, Nicholas; Adhikari, Nirmal; Reza, Khan Mamun; Venkatesan, Swaminathan; Khatiwada, Devendra; Qiao, Qiquan] S Dakota State Univ, Ctr Adv Photovolta, Elect Engn & Comp Sci Dept, Brookings, SD 57007 USA. [Kumar, Mukesh] Indian Inst Technol Ropar, Funct & Renewable Energy Mat Lab, Dept Phys, Rupnagar 140001, Punjab, India. [Darling, Seth] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. [Darling, Seth] Univ Chicago, Inst Mol Engn, 5640 S Ellis Ave, Chicago, IL 60637 USA. RP Qiao, QQ (reprint author), S Dakota State Univ, Ctr Adv Photovolta, Elect Engn & Comp Sci Dept, Brookings, SD 57007 USA. EM qiquan.qiao@sdstate.edu RI Venkatesan, Swaminathan/D-8809-2014 OI Venkatesan, Swaminathan/0000-0003-2213-0255 FU NASA EPSCoR [NNX13AD31A, NNX15AM83A]; Pakistan-US Science and Technology Cooperation Program; NSF MRI [1229577, 1428992]; Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility [DE-AC02-06CH11357] FX This research benefited from the grants including NASA EPSCoR (NNX13AD31A and NNX15AM83A), Pakistan-US Science and Technology Cooperation Program, and NSF MRI (grant no. 1229577 and 1428992). This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility under Contract No. DE-AC02-06CH11357. NR 43 TC 3 Z9 3 U1 13 U2 26 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 26 BP 10231 EP 10240 DI 10.1039/c6ta02918c PG 10 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DP8IR UT WOS:000378742100023 ER PT J AU Johnson, JC Li, Z Ndione, PF Zhu, K AF Johnson, Justin C. Li, Zhen Ndione, Paul F. Zhu, Kai TI Third-order nonlinear optical properties of methylammonium lead halide perovskite films SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Article ID EXCITON FINE-STRUCTURE; LIGHT-EMITTING-DIODES; QUANTUM DOTS; GOLD NANOPARTICLES; PHASE-CONJUGATION; NANOWIRE LASERS; SPIN RELAXATION; BINDING-ENERGY; SINGLE-CRYSTAL; THIN-FILMS AB We report third-order nonlinear coefficient values and decay time kinetics vs. halide composition (CH3NH3PbBr3 and CH3NH3PbBr2I), temperature, and excitation wavelength. The maximum values of the third-order nonlinear susceptibility chi((3)) (similar to 1.6 x 10(-6) esu) are similar to or larger than many common third-order materials. The source of the nonlinearity is shown to be primarily excitonic in the tribromide film by virtue of its strong enhancement near the exciton resonance. Nonresonant excitation reduces the nonlinearity significantly, as does increasing the temperature. Substitution of one I for one Br also reduces the nonlinearity by at least one order of magnitude, presumably due to the lack of strong exciton resonance in the substituted form. The thin films are stable, highly homogenous (lacking significant light scattering), and simple and inexpensive to fabricate, making them potentially useful in a variety of optoelectronic applications in which wavelength selectivity is important. C1 [Johnson, Justin C.; Li, Zhen; Ndione, Paul F.; Zhu, Kai] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. RP Johnson, JC; Zhu, K (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM justin.johnson@nrel.gov; kai.zhu@nrel.gov OI Li, Zhen/0000-0003-1177-2818 FU Department of Energy, Basic Energy Sciences, Division of Chemical Sciences, Biosciences, and Geosciences [DE-AC36-08GO28308]; NREL; hybrid perovskite solar cell program of the National Center for Photovoltaics - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Solar Energy Technologies Office FX JCJ acknowledges support from the Department of Energy, Basic Energy Sciences, Division of Chemical Sciences, Biosciences, and Geosciences under contract No. DE-AC36-08GO28308 with NREL. ZL, PFN, and KZ acknowledge the support from the hybrid perovskite solar cell program of the National Center for Photovoltaics funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Solar Energy Technologies Office. NR 45 TC 2 Z9 2 U1 12 U2 22 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 2016 VL 4 IS 22 BP 4847 EP 4852 DI 10.1039/c6tc01436d PG 6 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DP5VO UT WOS:000378566400002 ER PT S AU Alamudun, F Yoon, HJ Hammond, T Hudson, K Morin-Ducote, G Tourassi, G AF Alamudun, Folami Yoon, Hong-Jun Hammond, Tracy Hudson, Kathy Morin-Ducote, Garnetta Tourassi, Georgia BE Abbey, CK Kupinski, MA TI Shapelet Analysis of Pupil Dilation for Modeling Visuo-Cognitive Behavior in Screening Mammography SO MEDICAL IMAGING 2016: IMAGE PERCEPTION, OBSERVER PERFORMANCE, AND TECHNOLOGY ASSESSMENT SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Medical Imaging - Image Perception, Observer Performance, and Technology Assessment CY MAR 02-03, 2016 CL San Diego, CA SP SPIE, Modus Med Devices Inc, Bruker, Poco Graphite, ImXPAD DE visual perception; mammography; eye tracking; shapelets; pupillometry; mental workload ID CANCER; SOCIETY; ISSUES; SIZE AB Our objective is to improve understanding of visuo-cognitive behavior in screening mammography under clinically equivalent experimental conditions. To this end, we examined pupillometric data, acquired using a head-mounted eye-tracking device, from 10 image readers (three breast-imaging radiologists and seven Radiology residents), and their corresponding diagnostic decisions for 100 screening mammograms. The corpus of mammograms comprised cases of varied pathology and breast parenchymal density. We investigated the relationship between pupillometric fluctuations, experienced by an image reader during mammographic screening, indicative of changes in mental workload, the pathological characteristics of a mammographic case, and the image readers' diagnostic decision and overall task performance. To answer these questions, we extract features from pupillometric data, and additionally applied time series shapelet analysis to extract discriminative patterns in changes in pupil dilation. Our results show that pupillometric measures are adequate predictors of mammographic case pathology, and image readers' diagnostic decision and performance with an average accuracy of 80%. C1 [Alamudun, Folami; Hammond, Tracy] Texas A&M Univ, Dept Comp Sci & Engn, Sketch Recognit Lab, 301 Harvey R Bright Bldg, College Stn, TX 77843 USA. [Yoon, Hong-Jun; Tourassi, Georgia] Oak Ridge Natl Lab, Hlth Data Sci Inst, Biomed Sci & Engn Ctr, Oak Ridge, TN 37831 USA. [Hudson, Kathy; Morin-Ducote, Garnetta] Univ Tennessee, Med Ctr Knoxville, Dept Radiol, Knoxville, TN 37920 USA. RP Alamudun, F (reprint author), Texas A&M Univ, Dept Comp Sci & Engn, Sketch Recognit Lab, 301 Harvey R Bright Bldg, College Stn, TX 77843 USA. EM fola@cse.tamu.edu OI Alamudun, Folami/0000-0002-0803-4542 NR 41 TC 0 Z9 0 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0022-5 J9 PROC SPIE PY 2016 VL 9787 AR 97870M DI 10.1117/12.2217670 PG 13 WC Optics; Radiology, Nuclear Medicine & Medical Imaging SC Optics; Radiology, Nuclear Medicine & Medical Imaging GA BF0CK UT WOS:000378534200021 ER PT S AU Chen, T Shin, J Huang, LJ AF Chen, Ting Shin, Junseob Huang, Lianjie BE Duric, N Heyde, B TI Ultrasound transmission attenuation tomography using energy-scaled amplitude ratios SO MEDICAL IMAGING 2016: ULTRASONIC IMAGING AND TOMOGRAPHY SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Medical Imaging - Ultrasonic Imaging and Tomography CY FEB 28-29, 2016 CL San Diego, CA SP SPIE, Modus Med Devices Inc, Bruker, Poco Graphite, ImXPAD DE Attenuation; breast cancer; breast tumor; synthetic-aperture ultrasound; tissue characterization; transmission; ultrasound bent-ray tomography ID FINITE-DIFFERENCE CALCULATION; SPARSE LINEAR-EQUATIONS; MAMMALIAN-TISSUES; LEAST-SQUARES; COMPILATION; LSQR AB Ultrasound attenuation of breast tumors is related to their types and pathological states, and can be used to detect and characterize breast cancer. Particularly, ultrasound scattering attenuation can infer the margin properties of breast tumors. Ultrasound attenuation tomography quantitatively reconstructs the attenuation properties of the breast. Our synthetic aperture breast ultrasound tomography system with two parallel transducer arrays records both ultrasound reflection and transmission signals. We develop an ultrasound attenuation tomography method using ultrasound energy-scaled amplitude decays of ultrasound transmission signals and conduct ultrasound attenuation tomography using a known sound-speed model. We apply our ultrasound transmission attenuation tomography method to a breast phantom dataset, and compare the ultrasound attenuation tomography results with conventional beamforming ultrasound images obtained using reflection signals. We show that ultrasound transmission attenuation tomography complements beamforming images in identifying breast lesions. C1 [Chen, Ting; Shin, Junseob; Huang, Lianjie] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Chen, T (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM tchen@lanl.gov OI Chen, Ting/0000-0002-9599-871X NR 21 TC 0 Z9 0 U1 1 U2 1 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0025-6 J9 PROC SPIE PY 2016 VL 9790 AR 979016 DI 10.1117/12.2216412 PG 7 WC Optics; Radiology, Nuclear Medicine & Medical Imaging SC Optics; Radiology, Nuclear Medicine & Medical Imaging GA BF0CZ UT WOS:000378539900041 ER PT S AU Shin, J Huang, LJ AF Shin, Junseob Huang, Lianjie BE Duric, N Heyde, B TI High-resolution synthetic aperture ultrasound imaging with minimum variance beamforming and spiking deconvolution SO MEDICAL IMAGING 2016: ULTRASONIC IMAGING AND TOMOGRAPHY SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Medical Imaging - Ultrasonic Imaging and Tomography CY FEB 28-29, 2016 CL San Diego, CA SP SPIE, Modus Med Devices Inc, Bruker, Poco Graphite, ImXPAD DE Adaptive beamforming; contrast enhancement; high resolution; image quality; minimum variance beamforming; spiking deconvolution; sidelobe suppression; synthetic aperture ultrasound ID PHASE-ABERRATION CORRECTION; MEDICAL ULTRASOUND; CROSS-CORRELATION; DUAL APODIZATION; BLIND DECONVOLUTION; WAVELET ESTIMATION; COHERENCE FACTOR; IMAGES; REDUCTION; CLUTTER AB Minimum variance beamforming (MVBF) is an adaptive beamforming technique, which aims to improve the lateral resolution by computing and applying signal-dependent apodization rather than predetermined apodization as typically done in conventional delay-and-sum (DAS) beamforming. Although studies have shown that the improvement in lateral resolution associated with MVBF is significant, the axial resolution remains unaffected. In this work, we combine MVBF and spiking deconvolution to improve both lateral and axial resolutions in synthetic aperture ultrasound imaging. We implement our new method and evaluate its performance using experimental datasets from a tissue-mimicking phantom. Our results show that our new method yields improved axial and lateral resolutions as well as image contrast. C1 [Shin, Junseob; Huang, Lianjie] Los Alamos Natl Lab, MS D452, Los Alamos, NM 87545 USA. RP Huang, LJ (reprint author), Los Alamos Natl Lab, MS D452, Los Alamos, NM 87545 USA. EM ljh@lanl.gov NR 52 TC 0 Z9 0 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0025-6 J9 PROC SPIE PY 2016 VL 9790 AR 97901W DI 10.1117/12.2217212 PG 10 WC Optics; Radiology, Nuclear Medicine & Medical Imaging SC Optics; Radiology, Nuclear Medicine & Medical Imaging GA BF0CZ UT WOS:000378539900063 ER PT S AU Shin, J Huang, LJ AF Shin, Junseob Huang, Lianjie BE Duric, N Heyde, B TI Frequency-space prediction filtering for acoustic clutter and random noise attenuation in ultrasound imaging SO MEDICAL IMAGING 2016: ULTRASONIC IMAGING AND TOMOGRAPHY SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Medical Imaging - Ultrasonic Imaging and Tomography CY FEB 28-29, 2016 CL San Diego, CA SP SPIE, Modus Med Devices Inc, Bruker, Poco Graphite, ImXPAD DE autoregressive model; clutter; contrast enhancement; frequency-space prediction filtering; FX deconvolution; image quality; linear prediction; sidelobe suppression ID EMPIRICAL-MODE DECOMPOSITION; MODULATED EXCITATION SIGNALS; CROSS-CORRELATION; DUAL APODIZATION; PHASE ABERRATION; MEDICAL ULTRASOUND; COHERENCE FACTOR; PERFORMANCE; REDUCTION AB Frequency-space prediction filtering (FXPF), also known as FX deconvolution, is a technique originally developed for random noise attenuation in seismic imaging. FXPF attempts to reduce random noise in seismic data by modeling only real signals that appear as linear or quasilinear events in the aperture domain In medical ultrasound imaging, channel radio frequency (RF) signals from the main lobe appear as horizontal events after receive delays are applied while acoustic clutter signals from off-axis scatterers and electronic noise do not. Therefore, FXPF is suitable for preserving only the main-lobe signals and attenuating the unwanted contributions from clutter and random noise in medical ultrasound imaging. We adapt FXPF to ultrasound imaging, and evaluate its performance using simulated data sets from a point target and an anechoic cyst. Our simulation results show that using only 5 iterations of FXPF achieves contrast-to-noise ratio (CNR) improvements of 67 % in a simulated noise-free anechoic cyst and 228 % in a simulated anechoic cyst contaminated with random noise of 15 dB signal-to-noise ratio (SNR). Our findings suggest that ultrasound imaging with FXPF attenuates contributions from both acoustic clutter and random noise and therefore, FXPF has great potential to improve ultrasound image contrast for better visualization of important anatomical structures and detection of diseased conditions. C1 [Shin, Junseob; Huang, Lianjie] Los Alamos Natl Lab, MS D452, Los Alamos, NM 87545 USA. RP Huang, LJ (reprint author), Los Alamos Natl Lab, MS D452, Los Alamos, NM 87545 USA. EM ljh@lanl.gov NR 40 TC 0 Z9 0 U1 2 U2 3 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0025-6 J9 PROC SPIE PY 2016 VL 9790 AR 97901O DI 10.1117/12.2216566 PG 11 WC Optics; Radiology, Nuclear Medicine & Medical Imaging SC Optics; Radiology, Nuclear Medicine & Medical Imaging GA BF0CZ UT WOS:000378539900056 ER PT J AU Liu, G Kong, LP Yan, JY Liu, ZX Zhang, HZ Lei, P Xu, T Mao, HK Chen, B AF Liu, Gang Kong, Lingping Yan, Jinyuan Liu, Zhenxian Zhang, Hengzhong Lei, Pei Xu, Tao Mao, Ho-Kwang Chen, Bin TI Nanocrystals in compression: unexpected structural phase transition and amorphization due to surface impurities SO NANOSCALE LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; TITANIUM-DIOXIDE; TIO2; TRANSFORMATION; NANOPARTICLES; CRYSTALS AB We report an unprecedented surface doping-driven anomaly in the compression behaviors of nanocrystals demonstrating that the change of surface chemistry can lead to an interior bulk structure change in nano-particles. In the synchrotron-based X-ray diffraction experiments, titania nanocrystals with low concentration yttrium dopants at the surface are found to be less compressible than undoped titania nanocrystals. More surprisingly, an unexpected TiO2(II) phase (alpha-PbO2 type) is induced and obvious anisotropy is observed in the compression of yttrium-doped TiO2, in sharp contrast to the compression behavior of undoped TiO2. In addition, the undoped brookite nanocrystals remain with the same structure up to 30 GPa, whereas the yttrium-doped brookite amorphizes above 20 GPa. The abnormal structural evolution observed in yttrium-doped TiO2 does not agree with the reported phase stability of nano titania polymorphs, thus suggesting that the physical properties of the interior of nanocrystals can be controlled by the surface, providing an unconventional and new degree of freedom in search for nanocrystals with novel tunable properties that can trigger applications in multiple areas of industry and provoke more related basic science research. C1 [Liu, Gang; Kong, Lingping; Mao, Ho-Kwang; Chen, Bin] Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China. [Liu, Gang; Kong, Lingping] Carnegie Inst Sci, High Pressure Synerget Consortium, Geophys Lab, Argonne, IL 60439 USA. [Yan, Jinyuan; Chen, Bin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Yan, Jinyuan] Univ Calif Santa Cruz, Dept Earth & Planetary Sci, Santa Cruz, CA 95064 USA. [Liu, Zhenxian; Mao, Ho-Kwang] Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA. [Zhang, Hengzhong] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA. [Lei, Pei] Harbin Inst Technol, Ctr Composite Mat, Harbin 150080, Peoples R China. [Xu, Tao] No Illinois Univ, Dept Chem & Biochem, De Kalb, IL 60115 USA. RP Liu, G; Chen, B (reprint author), Ctr High Pressure Sci & Technol Adv Res, Shanghai 201203, Peoples R China.; Liu, G (reprint author), Carnegie Inst Sci, High Pressure Synerget Consortium, Geophys Lab, Argonne, IL 60439 USA.; Chen, B (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. EM hit071202@gmail.com; chenbin@hpstar.ac.cn FU Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy (DOE) [DE-AC02-05CH11231, DE-AC02-98CH10886, DE-AC02-06CH11357]; U.S. National Science Foundation [EAR11-57758, EAR10-43050]; DOE/NNSA [DE-FC-52-O8NA28554]; NSAF [U1530402]; US National Science Foundation [CHE-1213835, CBET-1150617] FX We are grateful to Prof. R. Jeanloz for discussions. We also would like to thank Drs A. MacDowell, S. Clark, and J. Knight for their technical help. ALS, NSLS, and APS are supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy (DOE) under contracts DE-AC02-05CH11231, DE-AC02-98CH10886, and DE-AC02-06CH11357, respectively. Facility support was also provided by the U.S. National Science Foundation (EAR11-57758; EAR10-43050), and DOE/NNSA (DE-FC-52-O8NA28554, CDAC). The authors from HPSTAR acknowledge the support of NSAF (Grant No. U1530402). H. Z. thanks the support by the US National Science Foundation (CHE-1213835). T. X. acknowledges the support from the US National Science Foundation (CBET-1150617). NR 29 TC 0 Z9 0 U1 6 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 2016 VL 8 IS 23 BP 11803 EP 11809 DI 10.1039/c5nr09027j PG 7 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DP5BJ UT WOS:000378510700005 PM 27280175 ER PT J AU Sutter, P Tenney, SA Ivars-Barcelo, F Wu, L Zhu, Y Sutter, E AF Sutter, P. Tenney, S. A. Ivars-Barcelo, F. Wu, L. Zhu, Y. Sutter, E. TI Alloy oxidation as a route to chemically active nanocomposites of gold atoms in a reducible oxide matrix (vol 1, pg 212, 2016) SO NANOSCALE HORIZONS LA English DT Correction C1 [Sutter, P.] Univ Nebraska, Dept Elect & Comp Engn, Lincoln, NE 68588 USA. [Tenney, S. A.; Ivars-Barcelo, F.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Wu, L.; Zhu, Y.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Sutter, E.] Univ Nebraska, Dept Mech & Mat Engn, Lincoln, NE 68588 USA. RP Sutter, P (reprint author), Univ Nebraska, Dept Elect & Comp Engn, Lincoln, NE 68588 USA. EM psutter@unl.edu NR 1 TC 0 Z9 0 U1 1 U2 1 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2055-6756 EI 2055-6764 J9 NANOSCALE HORIZ JI Nanoscale Horiz. PY 2016 VL 1 IS 4 BP 331 EP 331 DI 10.1039/c6nh90013e PG 1 WC Nanoscience & Nanotechnology SC Science & Technology - Other Topics GA DP7YC UT WOS:000378714100010 ER PT S AU Roth, CC Barnes, RA Ibey, BL Beier, HT Glickman, RD AF Roth, Caleb C. Barnes, Ronald A. Ibey, Bennett L. Beier, Hope T. Glickman, Randolph D. BE Jansen, ED TI Conductivity Affects Nanosecond Electrical Pulse Induced Pressure Transient Formation SO OPTICAL INTERACTIONS WITH TISSUE AND CELLS XXVII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Optical Interactions with Tissue and Cells XXVII CY FEB 14-17, 2016 CL San Francisco, CA SP SPIE DE electrodeformation; nanoporation; nanosecond electrical pulse; conductivity; mechanical stress ID MEMBRANE PERMEABILIZATION; JURKAT CELLS; FIELDS; ELECTROPERMEABILIZATION; PERTURBATION; DEATH AB Nanoporation occurs in cells exposed to high amplitude short duration (< 1 mu s) electrical pulses. The biophysical mechanism(s) responsible for nanoporation is unknown although several theories exist. Current theories focus exclusively on the electrical field, citing electrostriction, water dipole alignment and/or electrodeformation as the primary mechanisms for pore formation. Our group has shown that mechanical forces of substantial magnitude are also generated during nsEP exposures. We hypothesize that these mechanical forces may contribute to pore formation. In this paper, we report that alteration of the conductivity of the exposure solution also altered the level of mechanical forces generated during a nsEP exposure. By reducing the conductivity of the exposure solutions, we found that we could completely eliminate any pressure transients normally created by nsEP exposure. The data collected for this proceeding does not definitively show that the pressure transients previously identified contribute to nanoporation; however; it indicates that conductivity influences both survival and pressure transient formation. C1 [Roth, Caleb C.] Univ Texas Hlth Sci Ctr San Antonio, Dept Radiol Sci, Sch Med, 7703 Floyd Curl Dr, San Antonio, TX 78229 USA. [Barnes, Ronald A.] Oak Ridge Inst Sci & Educ, Natl Res Council, Jbsa Ft Sam Houston, TX 78234 USA. [Ibey, Bennett L.] Air Force Res Lab, Radio Frequency Bioeffects Branch, Bioeffects Div, Human Effectiveness Directorate, 711th Human Performance Wing,4141 Petr Rd, Jbsa Ft Sam Houston, TX 78234 USA. [Beier, Hope T.] Air Force Res Lab, Opt Radiat Bioeffects Branch, Bioeffects Div, Human Effectiveness Directorate, 711th Human Performance Wing,4141 Petr Rd, Jbsa Ft Sam Houston, TX 78234 USA. [Glickman, Randolph D.] Univ Texas Hlth Sci Ctr San Antonio, Dept Ophthalmol, Sch Med, 7703 Floyd Curl Dr, San Antonio, TX 78229 USA. RP Roth, CC (reprint author), Univ Texas Hlth Sci Ctr San Antonio, Dept Radiol Sci, Sch Med, 7703 Floyd Curl Dr, San Antonio, TX 78229 USA. NR 21 TC 0 Z9 0 U1 2 U2 2 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-62841-940-5 J9 PROC SPIE PY 2016 VL 9706 AR 97060V DI 10.1117/12.2214896 PG 8 WC Engineering, Biomedical; Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BF0HH UT WOS:000378852400026 ER PT S AU Maswadi, SM Tsyboulski, D Roth, CC Glickman, RD Beier, HT Oraevsky, AA Ibey, BL AF Maswadi, Saher M. Tsyboulski, Dmitri Roth, Caleb C. Glickman, Randolph D. Beier, Hope T. Oraevsky, Alexander A. Ibey, Bennett L. BE Oraevsky, AA Wang, LV TI All-Optical Optoacoustic Microscopy Based on Probe Beam Deflection Technique SO PHOTONS PLUS ULTRASOUND: IMAGING AND SENSING 2016 SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Photons Plus Ultrasound - Imaging and Sensing CY FEB 14-17, 2016 CL San Francisco, CA SP SPIE, Seno Med Instruments Inc DE All-optical optoacoustic detection; backward mode; non-contact sensor; optical resolution optoacoustic imaging; optoacoustic microscopy; probe beam deflection technique ID RESOLUTION PHOTOACOUSTIC MICROSCOPY; IN-VIVO; TOMOGRAPHY; DETECTOR; TISSUE; SENSOR AB It is difficult to achieve sub-micron resolution in backward mode OA microscopy using conventional piezoelectric detectors, because of wavefront distortions caused by components placed in the optical path, between the sample and the objective lens, that are required to separate the acoustic wave from the optical beam. As an alternate approach, an optoacoustic microscope (OAM) was constructed using the probe beam deflection technique (PBDT) to detect laser induced acoustic signals. The all-optical OAM detects laser-generated pressure waves using a probe beam passing through a coupling medium, such as water, filling the space between the microscope objective lens and sample. The acoustic waves generated in the sample propagate through the coupling medium, causing transient changes in the refractive index that deflect the probe beam. These deflections are measured with a high-speed, balanced photodiode position detector. The deflection amplitude is directly proportional to the magnitude of the acoustic pressure wave, and provides the data required for image reconstruction. The sensitivity of the PBDT detector expressed as noise equivalent pressure was 12 Pa, comparable to that of existing high-performance ultrasound detectors. Because of the unimpeded working distance, a high numerical aperture objective lens, i.e. NA = 1, was employed in the OAM to achieve near diffraction-limited lateral resolution of 0.5 mu m at 532nm. The all-optical OAM provides several benefits over current piezoelectric detector-based systems, such as increased lateral and axial resolution, higher sensitivity, robustness, and potentially more compatibility with multimodal instruments. C1 [Maswadi, Saher M.] Oak Ridge Inst Sci & Educ, 4141 Petr Rd, Jbsa Ft Sam Houston, TX 78234 USA. [Maswadi, Saher M.] Univ Texas San Antonio, Dept Phys & Astron, One UTSA Circle, San Antonio, TX 78249 USA. [Tsyboulski, Dmitri; Oraevsky, Alexander A.] TomoWave Labs, 6550 Mapleridge St, Houston, TX 77081 USA. [Roth, Caleb C.] Univ Texas Hlth Sci Ctr San Antonio, Dept Radiol Sci, Sch Med, 7703 Floyd Curl Dr, San Antonio, TX 78229 USA. [Glickman, Randolph D.] Univ Texas Hlth Sci Ctr San Antonio, Dept Ophthalmol, Sch Med, 7703 Floyd Curl Dr, San Antonio, TX 78229 USA. [Beier, Hope T.] Air Force Res Lab, Opt Radiat Branch, Bioeffects Div, Human Effectiveness Directorate, 711th Human Performance Wing,4141 Petr Rd, Jbsa Ft Sam Houston, TX 78234 USA. [Ibey, Bennett L.] Air Force Res Lab, Radio Frequency Bioeffects Branch, Bioeffects Div, Human Effectiveness Directorate, 711th Human Performance Wing,4141 Petr Rd, Jbsa Ft Sam Houston, TX 78234 USA. [Maswadi, Saher M.; Glickman, Randolph D.] EchoLase Inc, 5234 Tomas Circle, San Antonio, TX 78240 USA. RP Maswadi, SM (reprint author), Oak Ridge Inst Sci & Educ, 4141 Petr Rd, Jbsa Ft Sam Houston, TX 78234 USA.; Glickman, RD (reprint author), Univ Texas Hlth Sci Ctr San Antonio, Dept Ophthalmol, Sch Med, 7703 Floyd Curl Dr, San Antonio, TX 78229 USA.; Maswadi, SM; Glickman, RD (reprint author), EchoLase Inc, 5234 Tomas Circle, San Antonio, TX 78240 USA. EM maswadi@echolase.com; glickman@uthscsa.edu NR 34 TC 0 Z9 0 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-62841-942-9 J9 PROC SPIE PY 2016 VL 9708 AR 970818 DI 10.1117/12.2217690 PG 7 WC Optics; Radiology, Nuclear Medicine & Medical Imaging SC Optics; Radiology, Nuclear Medicine & Medical Imaging GA BF0AZ UT WOS:000378437000041 ER PT J AU Sharma, V Doerr, N Erdemir, A Aswath, PB AF Sharma, Vibhu Doerr, Nicole Erdemir, Ali Aswath, Pranesh B. TI Interaction of phosphonium ionic liquids with borate esters at tribological interfaces SO RSC ADVANCES LA English DT Article ID RAY-ABSORPTION SPECTROSCOPY; ZINC DIALKYL DITHIOPHOSPHATE; ZDDP ANTIWEAR FILMS; THIOPHOSPHATE OIL ADDITIVES; LUBRICANT ADDITIVES; XANES SPECTROSCOPY; BORIC-ACID; MECHANICAL-PROPERTIES; IN-SITU; K-EDGE AB Synergistic interaction between ionic liquids (ILs) and soluble borate (SB) esters was examined in the context of tribofilm formation for antiwear applications. ILs composed of phosphonium cation and phosphate anion (P_DEHP) and dithiophosphate anion (P_DEPDT), respectively, were mixed with borate esters in group I base oil at 1000 P ppm and 200 B ppm and their tribological properties were evaluated using a cylinder on reciprocating flat and ball on rotating disc contact tribometers. Friction and wear results were compared with those of a reference oil containing zinc dialkyl dithiophosphate (ZDDP). Results indicate that the addition of SB to ILs results in a shortened incubation time for tribofilm formation and significantly better wear protection in comparison to ZDDP. The chemical compositions of the interfacial tribofilms examined with X-ray absorption near edge structure (XANES) spectroscopy suggest that interaction between IL + SB results in incorporation of boron as boron oxides and boron phosphate in the bulk of the tribofilms while the surface is largely composed of short chain iron polyphosphates. On the other hand, tribofilms derived from only ILs are composed of short chain iron polyphosphate and tribofilms derived from SB1 and SB2 exhibit trigonal B chemistry. C1 [Sharma, Vibhu; Aswath, Pranesh B.] Univ Texas Arlington, Mat Sci & Engn Dept, Arlington, TX 76019 USA. [Doerr, Nicole] AC2T Res GmbH, Wiener Neustadt, Austria. [Erdemir, Ali] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Aswath, PB (reprint author), Univ Texas Arlington, Mat Sci & Engn Dept, Arlington, TX 76019 USA. EM Aswath@uta.edu RI Dorr, Nicole/D-3050-2013; Krailers, Niramai/K-8496-2016 OI Krailers, Niramai/0000-0002-7053-7087 FU NSERC; NRC; CIHR; University of Saskatchewan; Austrian COMET-Program [849109] FX XANES experiments were conducted at the Canadian Light Source, Saskatoon, Saskatchewan, Canada that is supported by NSERC, NRC, CIHR and the University of Saskatchewan. Tribological tests were performed at Argonne National Laboratory. Scanning probe microscopy experiments were conducted at Center for Characterization for Materials and Biology at The University of Texas at Arlington. This work was also supported by the "Austrian COMET-Program" in the frame of K2 XTribology (project no. 849109). NR 84 TC 1 Z9 1 U1 1 U2 7 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 2016 VL 6 IS 58 BP 53148 EP 53161 DI 10.1039/c6ra11822d PG 14 WC Chemistry, Multidisciplinary SC Chemistry GA DP5UL UT WOS:000378563200079 ER PT J AU Joshua, CJ Simmons, BA Singer, SW AF Joshua, C. J. Simmons, B. A. Singer, S. W. TI Ferricyanide-based analysis of aqueous lignin suspension revealed sequestration of water-soluble lignin moieties SO RSC ADVANCES LA English DT Article ID SIZE-EXCLUSION CHROMATOGRAPHY; BROMIDE SPECTROPHOTOMETRIC METHOD; RADICAL-SCAVENGING ACTIVITY; BROWN-ROT BASIDIOMYCETE; MOLAR-MASS; ANTIOXIDANT ACTIVITY; MODEL COMPOUNDS; REDUCING POWER; KLASON LIGNIN; WOOD LIGNIN AB This study describes the application of a ferricyanide-based assay as a simple and inexpensive assay for rapid analysis of aqueous lignin samples. The assay measures the formation of Prussian blue from the redox reaction between a mixture of potassium ferricyanide and ferric chloride, and phenolic hydroxyl groups of lignin or lignin-derived phenolic moieties. This study revealed that soluble lignin moieties exhibited stronger ferricyanide reactivity than insoluble aggregates. The soluble lignin moieties exhibited higher ferricyanide reactivity because of increased access of the phenolic hydroxyl groups to the ferricyanide reagents. Ferricyanide reactivity of soluble lignin moieties correlated inversely with the molecular weight distributions of the molecules, probably due to the involvement of phenolic hydroxyl groups in bond formation. The insoluble lignin aggregates exhibited low ferricyanide reactivity due to sequestration of the phenolic hydroxyl groups within the solid matrix. The study also highlighted the sequestration of polydispersed water-soluble lignin moieties by insoluble aggregates. The sequestered moieties were released by treatment with 0.01 M NaOH at 37 degrees C for 180 min. The redox assay was effective on different types of lignin extracts such as Klason lignin from switchgrass, ionic-liquid derived lignin from Eucalyptus and alkali lignin extracts. The assay generated a distinct profile for each lignin sample that was highly reproducible. The assay was also used to monitor consumption of syringic acid by Sphingobium sp. SYK-6. The simplicity and reproducibility of this assay makes it an excellent and versatile tool for qualitative and semi-quantitative characterization and comparative profiling of aqueous lignin samples. C1 [Joshua, C. J.; Simmons, B. A.; Singer, S. W.] Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Joshua, C. J.; Simmons, B. A.; Singer, S. W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Biol & Syst Engn Div, Berkeley, CA 94720 USA. RP Joshua, CJ (reprint author), Joint BioEnergy Inst, Emeryville, CA 94608 USA.; Joshua, CJ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Biol & Syst Engn Div, Berkeley, CA 94720 USA. EM cjjoshua@lbl.gov FU U. S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231] FX This work was part of the DOE Joint BioEnergy Institute (http://www.jbei.org) 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. The authors extend their gratitude to Chen Lin and Deepti Tanjore at the Advanced Biofuels Process Demonstration Unit (ABPDU) at Lawrence Berkeley National Laboratory, Emeryville, CA for providing lignin extract from Eucalyptus. NR 73 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 2016 VL 6 IS 59 BP 54382 EP 54393 DI 10.1039/c6ra04443c PG 12 WC Chemistry, Multidisciplinary SC Chemistry GA DP5FL UT WOS:000378521400096 ER PT J AU Iriza, A Dumitrache, RC Lupascu, A Stefan, S AF Iriza, Amalia Dumitrache, Rodica C. Lupascu, Aurelia Stefan, Sabina TI Studies regarding the quality of numerical weather forecasts of the WRF model integrated at high-resolutions for the Romanian territory SO ATMOSFERA LA English DT Article DE Numerical modelling; high resolution; forecast verification; statistical scores ID MM5; PREDICTIONS; SENSITIVITY; PARAMETERS AB The aim of this paper is to evaluate the quality of high-resolution weather forecasts from the Weather Research and Forecasting (WRF) numerical weather prediction model. The lateral and boundary conditions were obtained from the numerical output of the Consortium for Small-scale Modeling (COSMO) model at 7 km horizontal resolution. The WRF model was run for January and July 2013 at two horizontal resolutions (3 and 1 km). The numerical forecasts of the WRF model were evaluated using different statistical scores for 2 m temperature and 10 m wind speed. Results showed a tendency of the WRF model to overestimate the values of the analyzed parameters in comparison to observations. C1 [Iriza, Amalia; Stefan, Sabina] Univ Bucharest, Fac Phys, POB MG 11, Bucharest, Romania. [Iriza, Amalia; Dumitrache, Rodica C.; Lupascu, Aurelia] Natl Meteorol Adm, Sos Bucuresti Ploiesti 97, Bucharest, Romania. [Lupascu, Aurelia] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Iriza, A (reprint author), Univ Bucharest, Fac Phys, POB MG 11, Bucharest, Romania.; Iriza, A (reprint author), Natl Meteorol Adm, Sos Bucuresti Ploiesti 97, Bucharest, Romania. EM amalia.iriza@meteoromania.ro NR 26 TC 0 Z9 0 U1 4 U2 5 PU CENTRO CIENCIAS ATMOSFERA UNAM PI MEXICO CITY PA CIRCUITO EXTERIOR, MEXICO CITY CU 04510, MEXICO SN 0187-6236 J9 ATMOSFERA JI Atmosfera PD JAN PY 2016 VL 29 IS 1 BP 11 EP 21 PG 11 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DO9RI UT WOS:000378124100002 ER PT J AU Jardine, KJ Jardine, AB Souza, VF Carneiro, V Ceron, JV Gimenez, BO Soares, CP Durgante, FM Higuchi, N Manzi, AO Goncalves, JFC Garcia, S Martin, ST Zorzanelli, RF Piva, LR Chambers, JQ AF Jardine, Kolby J. Jardine, Angela B. Souza, Vinicius F. Carneiro, Vilany Ceron, Joao V. Gimenez, Bruno O. Soares, Cilene P. Durgante, Flavia M. Higuchi, Niro Manzi, Antonio O. Goncalves, Jose F. C. Garcia, Sabrina Martin, Scot T. Zorzanelli, Raquel F. Piva, Luani R. Chambers, Jeff Q. TI Methanol and isoprene emissions from the fast growing tropical pioneer species Vismia guianensis (Aubl.) Pers. (Hypericaceae) in the central Amazon forest SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID DIFFERENTIATION BALANCE HYPOTHESIS; ORGANIC-COMPOUND EMISSIONS; LEAF LIFE-SPAN; HEVEA-BRASILIENSIS; EASTERN AMAZONIA; ATMOSPHERIC CO2; CLIMATE-CHANGE; CARBON SINK; RAIN-FOREST; CELL-WALL AB Isoprene (Is) emissions by plants represent a loss of carbon and energy resources leading to the initial hypothesis that fast growing pioneer species in secondary tropical forests allocate carbon primarily to growth at the expense of isoprenoid defenses. In this study, we quantified leaf isoprene and methanol emissions from the abundant pantropical pioneer tree species Vismia guianensis and ambient isoprene concentrations above a diverse secondary forest in the central Amazon. As photosynthetically active radiation (PAR) was varied (0 to 3000aEuro-A mu molaEuro-m(-2)aEuro-s(-1)) under standard leaf temperature (30aEuro-A degrees C), isoprene emissions from V. guianensis increased without saturation up to 80aEuro-nmolaEuro-m(-2)aEuro-s(-1). A nonlinear increase in isoprene emissions with respect to net photosynthesis (Pn) resulted in the fraction of Pn dedicated to isoprene emissions increasing with light intensity (up to 2aEuro-% of Pn). Emission responses to temperature under standard light conditions (PAR of 1000aEuro-A mu molaEuro-m(-2)aEuro-s(-1)) resulted in the classic uncoupling of isoprene emissions (T(opt, iso)aEuro-> aEuro-40aEuro-A degrees C) from net photosynthesis (T-opt,T- Pn = 30.0-32.5aEuro-A degrees C) with up to 7aEuro-% of Pn emitted as isoprene at 40aEuro-A degrees C. Under standard environmental conditions of PAR and leaf temperature, young V. guianensis leaves showed high methanol emissions, low Pn, and low isoprene emissions. In contrast, mature leaves showed high Pn, high isoprene emissions, and low methanol emissions, highlighting the differential control of leaf phenology over methanol and isoprene emissions. High daytime ambient isoprene concentrations (11aEuro-ppbv) were observed above a secondary Amazon rainforest, suggesting that isoprene emissions are common among neotropical pioneer species. The results are not consistent with the initial hypothesis and support a functional role of methanol during leaf expansion and the establishment of photosynthetic machinery and a protective role of isoprene for photosynthesis during high temperature extremes regularly experienced in secondary rainforest ecosystems. C1 [Jardine, Kolby J.; Chambers, Jeff Q.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Climate & Ecosyst Sci Div, One Cyclotron Rd, Berkeley, CA 94720 USA. [Jardine, Angela B.; Souza, Vinicius F.; Carneiro, Vilany; Ceron, Joao V.; Gimenez, Bruno O.; Soares, Cilene P.; Durgante, Flavia M.; Higuchi, Niro; Manzi, Antonio O.; Goncalves, Jose F. C.; Garcia, Sabrina; Zorzanelli, Raquel F.; Piva, Luani R.] Natl Inst Amazon Res INPA, Ave Andre Araujo 2936,Campus 2,Bldg LBA, BR-6908097 Manaus, AM, Brazil. [Martin, Scot T.] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA. [Martin, Scot T.] Harvard Univ, Dept Earth & Planetary Sci, 20 Oxford St, Cambridge, MA 02138 USA. [Chambers, Jeff Q.] Univ Calif Berkeley, Dept Geog, 507 McCone Hall 4740, Berkeley, CA 94720 USA. RP Jardine, KJ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Climate & Ecosyst Sci Div, One Cyclotron Rd, Berkeley, CA 94720 USA. EM kjjardine@lbl.gov RI Chambers, Jeffrey/J-9021-2014; Martin, Scot/G-1094-2015; Jardine, Kolby/N-2802-2013; OI Chambers, Jeffrey/0000-0003-3983-7847; Martin, Scot/0000-0002-8996-7554; Jardine, Kolby/0000-0001-8491-9310; Gimenez, Bruno/0000-0001-7336-9448 FU Central Office of the Large Scale Biosphere Atmosphere Experiment in Amazonia (LBA); Instituto Nacional de Pesquisas da Amazonia (INPA); Universidade do Estado do Amazonia (UEA); GoAmazon [2014/5]; Next Generation Ecosystem Experiments - Tropics (NGEE-Tropics) - US Department of Energy, Office of Science, Office of Biological and Environmental Research, as part of DOE's Terrestrial Ecosystem Science Program [DE-AC02-05CH11231] FX We acknowledge the support from the Central Office of the Large Scale Biosphere Atmosphere Experiment in Amazonia (LBA), the Instituto Nacional de Pesquisas da Amazonia (INPA), and the Universidade do Estado do Amazonia (UEA). We would like to especially thank INPA researchers Giordane Martins and Ana Paula Florentino for introducing our team to the fascinating science involving the fast growing pioneer species Vismia guianensis. This material is based upon work supported as part of the GoAmazon 2014/5 and the Next Generation Ecosystem Experiments - Tropics (NGEE-Tropics) funded by the US Department of Energy, Office of Science, Office of Biological and Environmental Research, through contract no. DE-AC02-05CH11231 to LBNL, as part of DOE's Terrestrial Ecosystem Science Program. NR 81 TC 2 Z9 2 U1 4 U2 9 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2016 VL 16 IS 10 BP 6441 EP 6452 DI 10.5194/acp-16-6441-2016 PG 12 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DP2WL UT WOS:000378354100025 ER PT J AU Cappa, CD Kolesar, KR Zhang, XL Atkinson, DB Pekour, MS Zaveri, RA Zelenyuk, A Zhang, Q AF Cappa, Christopher D. Kolesar, Katheryn R. Zhang, Xiaolu Atkinson, Dean B. Pekour, Mikhail S. Zaveri, Rahul A. Zelenyuk, Alla Zhang, Qi TI Understanding the optical properties of ambient sub- and supermicron particulate matter: results from the CARES 2010 field study in northern California SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID FILTER-BASED MEASUREMENTS; PARTICLE SOOT PHOTOMETER; VISIBLE-LIGHT ABSORPTION; BLACK CARBON; BROWN CARBON; ANGSTROM EXPONENT; COMPREHENSIVE CHARACTERIZATION; SUBMICRON PARTICLES; AIRCRAFT INSTRUMENT; BIOGENIC EMISSIONS AB Measurements of the optical properties (absorption, scattering and extinction) of PM1, PM2.5 and PM10 made at two sites around Sacramento, CA, during the June 2010 Carbonaceous Aerosols and Radiative Effects Study (CARES) are reported. These observations are used to establish relationships between various intensive optical properties and to derive information about the dependence of the optical properties on photochemical aging and sources. Supermicron particles contributed substantially to the total light scattering at both sites, about 50% on average. A strong, linear relationship is observed between the scattering Angstrom exponent for PM10 and the fraction of the scattering that is contributed by submicron particles (f(sca), PM1) at both sites and with similar slopes and intercepts (for a given pair of wavelengths), suggesting that the derived relationship may be generally applicable for understanding variations in particle size distributions from remote sensing measurements. At the more urban T0 site, the fsca; PM1 increased with photochemical age, whereas at the downwind, more rural T1 site the f(sca), PM1 decreased slightly with photochemical age. This difference in behavior reflects differences in transport, local production and local emission of supermicron particles between the sites. Light absorption is dominated by submicron particles, but there is some absorption by supermicron particles (similar to 15% of the total). The supermicron absorption derives from a combination of black carbon that has penetrated into the supermicron mode and from dust, and there is a clear increase in the mass absorption coefficient of just the supermicron particles with increasing average particle size. The mass scattering coefficient (MSC) for the supermicron particles was directly observed to vary inversely with the average particle size, demonstrating that MSC cannot always be treated as a constant in estimating mass concentrations from scattering measurements, or vice versa. The total particle backscatter fraction exhibited some dependence upon the relative abundance of sub-versus supermicron particles; however this was modulated by variations in the median size of particles within a given size range; variations in the submicron size distribution had a particularly large influence on the observed backscatter efficiency and an approximate method to account for this variability is introduced. The relationship between the absorption and scattering Angstrom exponents is examined and used to update a previously suggested particle classification scheme. Differences in composition led to differences in the sensitivity of PM2.5 to heating in a thermodenuder to the average particle size, with more extensive evaporation (observed as a larger decrease in the PM2.5 extinction coefficient) corresponding to smaller particles; i.e., submicron particles were generally more susceptible to heating than the supermicron particles. The influence of heating on the particle hygroscopicity varied with the effective particle size, with larger changes observed when the PM2.5 distribution was dominated by smaller particles. C1 [Cappa, Christopher D.; Kolesar, Katheryn R.; Zhang, Xiaolu] Univ Calif Davis, Dept Civil & Environm Engn, Davis, CA 95616 USA. [Atkinson, Dean B.] Portland State Univ, Dept Chem, Portland, OR 97207 USA. [Pekour, Mikhail S.; Zaveri, Rahul A.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Zelenyuk, Alla] Pacific NW Natl Lab, Phys Sci Div, Richland, WA 99352 USA. [Zhang, Qi] Univ Calif Davis, Dept Environm Toxicol, Davis, CA 95616 USA. [Kolesar, Katheryn R.] Univ Michigan, Dept Chem, Ann Arbor, MI 48109 USA. RP Cappa, CD (reprint author), Univ Calif Davis, Dept Civil & Environm Engn, Davis, CA 95616 USA. EM cdcappa@ucdavis.edu FU Atmospheric System Research (ASR) program - US Department of Energy (DOE), Office of Biological and Environmental Research (OBER) [DE-SC0008937]; US DOE's Atmospheric Radiation Measurement (ARM) Program; U.S. Department of Energy [DE-AC06-76RLO 1830] FX This work was supported by the Atmospheric System Research (ASR) program sponsored by the US Department of Energy (DOE), Office of Biological and Environmental Research (OBER), including grant no. DE-SC0008937. The authors acknowledge W. Berk Knighton for the PTR-MS data at the T1 site, R. Subramanian for the SP2 data, Ari Setyan for collection of the SMPS data at the T1 site and B. Tom Jobson for the NOx, NOy, PTR-MS and meteorological data at the T0 site. The authors acknowledge the NOAA Air Resources Laboratory (ARL) for the provision of the HYSPLIT transport and dispersion model (http://www.ready.noaa.gov) used in this publication. The backscattering Mie calculations were performed using MiePlot from Philip Laven (http://www.philiplaven.com/mieplot.htm). Funding for data collection was provided by the US DOE's Atmospheric Radiation Measurement (ARM) Program. All data used in this study are available from the ARM data archive at http://www.arm.gov/campaigns/aaf2009carbonaerosol. Pacific Northwest National Laboratory is operated for the U.S. Department of Energy by Battelle Memorial Institute under contract DE-AC06-76RLO 1830. The views expressed in this document are solely those of the authors and the funding agencies do not endorse any products or commercial services mentioned in this publication. NR 81 TC 0 Z9 0 U1 9 U2 13 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2016 VL 16 IS 10 BP 6511 EP 6535 DI 10.5194/acp-16-6511-2016 PG 25 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DP2WL UT WOS:000378354100029 ER PT J AU Cecchini, MA Machado, LAT Comstock, JM Mei, F Wang, J Fan, JW Tomlinson, JM Schmid, B Albrecht, R Martin, ST Artaxo, P AF Cecchini, Micael A. Machado, Luiz A. T. Comstock, Jennifer M. Mei, Fan Wang, Jian Fan, Jiwen Tomlinson, Jason M. Schmid, Beat Albrecht, Rachel Martin, Scot T. Artaxo, Paulo TI Impacts of the Manaus pollution plume on the microphysical properties of Amazonian warm-phase clouds in the wet season SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID CONVECTIVE CLOUDS; OZONE PRODUCTION; AEROSOLS; PRECIPITATION; ATMOSPHERE; OXIDATION; ISOPRENE; HYDROCARBONS; CHEMISTRY; PRODUCTS AB The remote atmosphere over the Amazon can be similar to oceanic regions in terms of aerosol conditions and cloud type formations. This is especially true during the wet season. The main aerosol-related disturbances over the Amazon have both natural sources, such as dust transport from Africa, and anthropogenic sources, such as biomass burning or urban pollution. The present work considers the impacts of the latter on the microphysical properties of warm-phase clouds by analysing observations of the interactions between the Manaus pollution plume and its surroundings, as part of the GoAmazon2014/5 Experiment. The analysed period corresponds to the wet season (specifically from February to March 2014 and corresponding to the first Intensive Operating Period (IOP1) of GoAmazon2014/5). The droplet size distributions reported are in the range 1aEuro-A mu maEuro-a parts per thousand currency signaEuro-DaEuro-a parts per thousand currency signaEuro-50aEuro-A mu m in order to capture the processes leading up to the precipitation formation. The wet season largely presents a clean background atmosphere characterized by frequent rain showers. As such, the contrast between background clouds and those affected by the Manaus pollution can be observed and detailed. The focus is on the characteristics of the initial microphysical properties in cumulus clouds predominantly at their early stages. The pollution-affected clouds are found to have smaller effective diameters and higher droplet number concentrations. The differences range from 10 to 40aEuro-% for the effective diameter and are as high as 1000aEuro-% for droplet concentration for the same vertical levels. The growth rates of droplets with altitude are slower for pollution-affected clouds (2.90 compared to 5.59aEuro-A mu maEuro-km(-1)), as explained by the absence of bigger droplets at the onset of cloud development. Clouds under background conditions have higher concentrations of larger droplets (> aEuro-20aEuro-A mu m) near the cloud base, which would contribute significantly to the growth rates through the collision-coalescence process. The overall shape of the droplet size distribution (DSD) does not appear to be predominantly determined by updraught strength, especially beyond the 20aEuro-A mu m range. The aerosol conditions play a major role in that case. However, the updraughts modulate the DSD concentrations and are responsible for the vertical transport of water in the cloud. The larger droplets found in background clouds are associated with weak water vapour competition and a bimodal distribution of droplet sizes in the lower levels of the cloud, which enables an earlier initiation of the collision-coalescence process. This study shows that the pollution produced by Manaus significantly affects warm-phase microphysical properties of the surrounding clouds by changing the initial DSD formation. The corresponding effects on ice-phase processes and precipitation formation will be the focus of future endeavours. C1 [Cecchini, Micael A.; Machado, Luiz A. T.] Natl Inst Space Res INPE, Ctr Weather Forecasting & Climate Res CPTEC, Sao Jose Dos Campos, Brazil. [Comstock, Jennifer M.; Mei, Fan; Fan, Jiwen; Tomlinson, Jason M.; Schmid, Beat] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Wang, Jian] Brookhaven Natl Lab, Atmospher Sci Div, Upton, NY 11973 USA. [Martin, Scot T.] Harvard Univ, Dept Earth & Planetary Sci, Sch Engn & Appl Sci, 20 Oxford St, Cambridge, MA 02138 USA. [Albrecht, Rachel] Univ Sao Paulo, Inst Astron Geofis & Ciencias Atmosfer IAG, Sao Paulo, Brazil. [Artaxo, Paulo] Univ Sao Paulo, Inst Fis, Sao Paulo, Brazil. RP Cecchini, MA (reprint author), Natl Inst Space Res INPE, Ctr Weather Forecasting & Climate Res CPTEC, Sao Jose Dos Campos, Brazil. EM micael.cecchini@cptec.inpe.br RI Martin, Scot/G-1094-2015; Fan, Jiwen/E-9138-2011; Artaxo, Paulo/E-8874-2010; Cecchini, Micael/C-6103-2015; Wang, Jian/G-9344-2011 OI Martin, Scot/0000-0002-8996-7554; Artaxo, Paulo/0000-0001-7754-3036; Cecchini, Micael/0000-0002-0219-2857; FU FAPESP [2014/08615-7, 2009/15235-8]; Atmospheric Radiation Measurement (ARM) Climate Research Facility, a US Department of Energy Office of Science by Office of Biological and Environmental Research; Central Office of the Large Scale Biosphere Atmosphere Experiment in Amazonia (LBA); Instituto Nacional de Pesquisas da Amazonia (INPA); Instituto Nacional de Pesquisas Espaciais (INPE); US Department of Energy Office of Science Atmospheric System Research (ASR) Program FX This work was funded by FAPESP (project Grant 2014/08615-7 and 2009/15235-8), and the Atmospheric Radiation Measurement (ARM) Climate Research Facility, a US Department of Energy Office of Science user facility sponsored by the Office of Biological and Environmental Research. We acknowledge the support from the Central Office of the Large Scale Biosphere Atmosphere Experiment in Amazonia (LBA), the Instituto Nacional de Pesquisas da Amazonia (INPA), and the Instituto Nacional de Pesquisas Espaciais (INPE). The work was conducted under 001262/2012-2 of the Brazilian National Council for Scientific and Technological Development (CNPq). Jiwen Fan was supported by the US Department of Energy Office of Science Atmospheric System Research (ASR) Program. We thank Karla M. Longo for her leadership in the Brazilian side of the GoAmazon2014/5. NR 30 TC 1 Z9 1 U1 6 U2 15 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2016 VL 16 IS 11 BP 7029 EP 7041 DI 10.5194/acp-16-7029-2016 PG 13 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DP2WQ UT WOS:000378354600023 ER PT J AU Bishop, JKB Fong, MB Wood, TJ AF Bishop, James K. B. Fong, Michael B. Wood, Todd J. TI Robotic observations of high wintertime carbon export in California coastal waters SO BIOGEOSCIENCES LA English DT Article ID NEUTRALLY BUOYANT; PARTICLE FLUXES; SEDIMENT TRAPS; MARINE SNOW; PARTICULATE MATTER; NORTHEAST PACIFIC; SOUTHERN-OCEAN; TWILIGHT ZONE; DEEP-OCEAN; BASIN AB Biologically mediated particulate organic and inorganic carbon (POC and PIC) export from surface waters is the principal determinant of the vertical oceanic distribution of pH and dissolved inorganic carbon and thus sets the conditions for air-sea exchange of CO2; exported organic matter also provides the energy fueling communities in the mesopelagic zone. However, observations are temporally and spatially sparse. Here we report the first hourly-resolved optically quantified POC and PIC sedimentation rate time series from an autonomous Lagrangian Carbon Flux Explorer (CFE), which monitored particle flux using an imaging optical sedimentation recorder (OSR) at depths below 140aEuro-m in the Santa Cruz Basin, CA, in May 2012, and in January and March 2013. Highest POC vertical flux (similar to aEuro parts per thousand aEuro-100-240aEuro-mmolaEuro-CaEuro-m(-2)aEuro-d(-1)) occurred in January, when most settling material was millimeter- to centimeter-sized aggregates but when surface biomass was low; fluxes were similar to aEuro parts per thousand aEuro-18 and similar to aEuro parts per thousand aEuro-6aEuro-mmolaEuro-CaEuro-m(-2)aEuro-d(-1), respectively, in March and May, under high surface biomass conditions. An unexpected discovery was that January 2013 fluxes measured by CFE were 20 times higher than that measured by simultaneously deployed surface-tethered OSR; multiple lines of evidence indicate strong undersampling of aggregates larger than 1aEuro-mm in the latter case. Furthermore, the January 2013 CFE fluxes were about 10 times higher than observed during multiyear sediment trap observations in the nearby Santa Barbara and San Pedro basins. The strength of carbon export in biologically dynamic California coastal waters is likely underestimated by at least a factor of 3 and at times by a factor of 20. C1 [Bishop, James K. B.] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA. [Bishop, James K. B.; Wood, Todd J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Fong, Michael B.] Univ Calif San Diego, Scripps Inst Oceanog, Dept Chem, La Jolla, CA 92093 USA. RP Bishop, JKB (reprint author), Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA.; Bishop, JKB (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. EM jkbishop@berkeley.edu FU National Science Foundation [OCE-0936143] FX The CFE was developed in close collaboration with Mike McClune and Russ Davis of the Scripps Institution of Oceanography Instrument Development Group. OSR design and construction had critical contributions from the Electrical and Mechanical engineering groups and machine shop facilities at Lawrence Berkeley National Laboratory. Alex Morales (LBNL) and 25 UC Berkeley undergraduates facilitated CFE and BUOY-OSR deployments and recoveries at sea. In particular, Gabrielle Weiss, Amelia Weiss, Andrew Bower, and Christina Hamilton contributed both at sea and in the laboratory; we also thank the resident technicians, crews, and captains of the R/V New Horizon for assistance. Jules Hummon (U Hawaii) assisted with ADCP data reprocessing. Hannah Bourne (UC Berkeley) cross-checked ADCP and BUOY-OSR current shear calculations. We thank Mati Kahru (SIO) for access to kilometer-scale chlorophyll data for our study area. We thank the three anonymous reviewers for their contributions. The CFE data sets and animated image videos are posted as a Supplement. Undergraduate participation in cruises was facilitated by the UC Berkeley Undergraduate Research Apprentice Program and by the Earth and Planetary Science Department Ramsden fund. All work reported here was sponsored by National Science Foundation grant OCE-0936143 (JKBB). NR 42 TC 0 Z9 0 U1 3 U2 6 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1726-4170 EI 1726-4189 J9 BIOGEOSCIENCES JI Biogeosciences PY 2016 VL 13 IS 10 BP 3109 EP 3129 DI 10.5194/bg-13-3109-2016 PG 21 WC Ecology; Geosciences, Multidisciplinary SC Environmental Sciences & Ecology; Geology GA DP2WT UT WOS:000378354900016 ER PT B AU Kent, SM AF Kent, Stephen M. BE Deustua, S Allam, S Tucker, D Smith, JA TI The Science of Calibration SO CALIBRATION AND STANDARDIZATION OF MISSIONS AND LARGE SURVEYS IN ASTRONOMY AND ASTROPHYSICS SE Astronomical Society of the Pacific Conference Series LA English DT Proceedings Paper CT Conference on Calibration an Standardization of Missions and Large Surveys in Astronomy and Astrophysics CY APR 16-19, 2012 CL Fermi Natl Accelerator Lab, Batavia, IL HO Fermi Natl Accelerator Lab ID IRRADIANCE CALIBRATION; SYSTEM AB This paper presents a broad overview of the many issues involved in calibrating astronomical data, covering the full electromagnetic spectrum from radio waves to gamma rays, and considering both ground-based and space-based missions. These issues include the science drivers for absolute and relative calibration, the physics behind calibration and the mechanisms used to transfer it from the laboratory to an astronomical source, the need for networks of calibrated astronomical standards, and some of the challenges faced by large surveys and missions. C1 [Kent, Stephen M.] Fermilab Natl Accelerator Lab, MS 127,POB 500, Batavia, IL 60510 USA. RP Kent, SM (reprint author), Fermilab Natl Accelerator Lab, MS 127,POB 500, Batavia, IL 60510 USA. NR 29 TC 0 Z9 0 U1 1 U2 1 PU ASTRONOMICAL SOC PACIFIC PI SAN FRANCISCO PA 390 ASHTON AVE, SAN FRANCISCO, CA 94112 USA BN 978-1-58381-890-9 J9 ASTR SOC P PY 2016 VL 503 BP 3 EP 11 PG 9 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA BE9RP UT WOS:000378098600001 ER PT B AU Allam, SS Tucker, DL AF Allam, Sahar S. Tucker, Douglas L. CA PreCam Team DES Collaboration BE Deustua, S Allam, S Tucker, D Smith, JA TI PreCam: A Step Towards the Photometric Calibration of the Dark Energy Survey SO CALIBRATION AND STANDARDIZATION OF MISSIONS AND LARGE SURVEYS IN ASTRONOMY AND ASTROPHYSICS SE Astronomical Society of the Pacific Conference Series LA English DT Proceedings Paper CT Conference on Calibration an Standardization of Missions and Large Surveys in Astronomy and Astrophysics CY APR 16-19, 2012 CL Fermi Natl Accelerator Lab, Batavia, IL HO Fermi Natl Accelerator Lab AB The Dark Energy Survey (DES) will be taking the next step in probing the properties of Dark Energy and in understanding the physics of cosmic acceleration. A step towards the photometric calibration of DES is to have a quick, bright survey in the DES footprint (PreCam), using a pre-production set of the Dark Energy Camera (DE Cam) CCDs and a set of 100 mmx100 mm DES filters. The objective of the PreCam Survey is to create a network of calibrated DES grizY standard stars that will be used for DES nightly calibrations and to improve the DES global relative calibrations. Here, we describe the first year of PreCam observation, results, and photometric calibrations. C1 [Allam, Sahar S.; Tucker, Douglas L.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. RP Allam, SS (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. NR 16 TC 0 Z9 0 U1 0 U2 0 PU ASTRONOMICAL SOC PACIFIC PI SAN FRANCISCO PA 390 ASHTON AVE, SAN FRANCISCO, CA 94112 USA BN 978-1-58381-890-9 J9 ASTR SOC P PY 2016 VL 503 BP 85 EP 97 PG 13 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA BE9RP UT WOS:000378098600008 ER PT B AU Marriner, J AF Marriner, John BE Deustua, S Allam, S Tucker, D Smith, JA TI Sloan Digital Sky Survey Photometric Calibration Revisited SO CALIBRATION AND STANDARDIZATION OF MISSIONS AND LARGE SURVEYS IN ASTRONOMY AND ASTROPHYSICS SE Astronomical Society of the Pacific Conference Series LA English DT Proceedings Paper CT Conference on Calibration an Standardization of Missions and Large Surveys in Astronomy and Astrophysics CY APR 16-19, 2012 CL Fermi Natl Accelerator Lab, Batavia, IL HO Fermi Natl Accelerator Lab ID DATA RELEASE AB The Sloan Digital Sky Survey calibration is revisited to obtain the most accurate photometric calibration. A small but significant error is found in the fiat-fielding of the Photometric telescope used for calibration. Two SDSS star catalogs are compared and the average difference in magnitude as a function of right ascension and declination exhibits small systematic errors in relative calibration. The photometric transformation from the SDSS Photometric Telescope to the 2.5 m telescope is recomputed and compared to synthetic magnitudes computed from measured filter bandpasses. C1 [Marriner, John] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. RP Marriner, J (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. NR 11 TC 0 Z9 0 U1 0 U2 0 PU ASTRONOMICAL SOC PACIFIC PI SAN FRANCISCO PA 390 ASHTON AVE, SAN FRANCISCO, CA 94112 USA BN 978-1-58381-890-9 J9 ASTR SOC P PY 2016 VL 503 BP 157 EP 164 PG 8 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA BE9RP UT WOS:000378098600014 ER PT J AU Naeem, A Ting, VP Hintermair, U Tian, M Telford, R Halim, S Nowell, H Holynska, M Teat, SJ Scowen, IJ Nayak, S AF Naeem, Ayesha Ting, Valeska P. Hintermair, Ulrich Tian, Mi Telford, Richard Halim, Saaiba Nowell, Harriott Holynska, Malgorzata Teat, Simon J. Scowen, Ian J. Nayak, Sanjit TI Mixed-linker approach in designing porous zirconium-based metal-organic frameworks with high hydrogen storage capacity SO CHEMICAL COMMUNICATIONS LA English DT Article ID SITES; STABILITY; CAPTURE AB Three highly porous Zr(IV)-based metal-organic frameworks, UBMOF-8, UBMOF-9, and UBMOF-31, were synthesized by using 2,2'-diamino-4,4'- stilbenedicarboxylic acid, 4,4'-stilbenedicarboxylic acid, and combination of both linkers, respectively. The mixed-linker UBMOF-31 showed excellent hydrogen uptake of 4.9 wt% and high selectivity for adsorption of CO2 over N-2 with high thermal stability and moderate water stability with permanent porosity and surface area of 2552 m(2) g(-1). C1 [Naeem, Ayesha; Telford, Richard; Halim, Saaiba; Nayak, Sanjit] Univ Bradford, Sch Chem & Forens Sci, Richmond Rd, Bradford BD7 1DP, W Yorkshire, England. [Ting, Valeska P.; Tian, Mi] Univ Bath, Dept Chem Engn, Bath BA2 7AY, Avon, England. [Hintermair, Ulrich] Univ Bath, Ctr Sustainable Chem Technol, Bath BA2 7AY, Avon, England. [Nowell, Harriott] Diamond Light Source, Didcot OX11 0DE, Oxon, England. [Holynska, Malgorzata] Univ Marburg, Fachbereich Chem, Hans Meerwein Str, D-35043 Marburg, Germany. [Holynska, Malgorzata] Univ Marburg, Wissensch Zentrum Mat Wissensch, Hans Meerwein Str, D-35043 Marburg, Germany. [Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Scowen, Ian J.] Lincoln Univ, Sch Chem, Lincoln LN6 7TS, Lincs, England. RP Nayak, S (reprint author), Univ Bradford, Sch Chem & Forens Sci, Richmond Rd, Bradford BD7 1DP, W Yorkshire, England. EM s.nayak@bradford.ac.uk RI Nayak, Sanjit/C-4591-2011; Ting, Valeska/C-8665-2011 OI Nayak, Sanjit/0000-0002-0342-9860; Ting, Valeska/0000-0003-3049-0939 FU Royal Society of Chemistry; University of Bath; H2FC SUPERGEN Hub [EP/E040071/1]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX SN thanks the Royal Society of Chemistry for financial support. VPT and UH thank the University of Bath for funding through a Prize Research Fellowship and Whorrod Research Fellowship, respectively. MT thanks support from the H2FC SUPERGEN Hub (EP/E040071/1). 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 28 TC 2 Z9 2 U1 11 U2 29 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 2016 VL 52 IS 50 BP 7826 EP 7829 DI 10.1039/c6cc03787a PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA DP2CH UT WOS:000378295200014 PM 27242066 ER PT J AU Arnold, J Nenoff, TM AF Arnold, John Nenoff, Tina M. TI 2016 New talent Americas across academia and the US National Laboratories SO DALTON TRANSACTIONS LA English DT Editorial Material C1 [Arnold, John] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Nenoff, Tina M.] Sandia Natl Labs, Livermore, CA 94550 USA. RP Arnold, J (reprint author), Univ Calif Berkeley, Berkeley, CA 94720 USA. EM arnold@berkeley.edu; tmnenof@sandia.gov RI Arnold, John/F-3963-2012 OI Arnold, John/0000-0001-9671-227X NR 0 TC 0 Z9 0 U1 3 U2 7 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 2016 VL 45 IS 24 BP 9743 EP 9743 DI 10.1039/c6dt90079h PG 1 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DP1UX UT WOS:000378276000001 PM 27271558 ER PT J AU Dutta, A Ginovska, B Raugei, S Roberts, JAS Shaw, WJ AF Dutta, Arnab Ginovska, Bojana Raugei, Simone Roberts, John A. S. Shaw, Wendy J. TI Optimizing conditions for utilization of an H-2 oxidation catalyst with outer coordination sphere functionalities SO DALTON TRANSACTIONS LA English DT Article ID HYDROGEN-PRODUCTION; ELECTROCATALYSTS; ENERGY; MODEL; COMPLEXES; WATER; OXIDATION/PRODUCTION; APPROXIMATION; EVOLUTION AB As a starting point for evaluating a broader range of conditions for H-2 oxidation complexes, in this work we investigate an efficient and reversible Ni-based H-2 oxidation and production complex with an arginine in the outer coordination sphere, [Ni((P2N2Arginine)-N-Cy)(2)](7+) (CyArg). We tested this complex under a wide range of pressures and temperatures, in two different solvents (methanol and water), to determine if simultaneous improvements in rate and overpotential could be achieved. We found that the optimal conditions combined both high temperature (72 degrees C) and pressure (100 atm H-2) in acidic aqueous solution (pH = 1), resulting in the fastest H-2 oxidation reported for any homogeneous electrocatalyst to date (TOF 1.1 x 10(6) s(-1)) operating at 240 mV overpotential. The activation free energy in water was determined to be 10 kcal mol(-1) at all pressures studied. Surprisingly, in methanol under the same temperature and pressure, CyArg had a TOF for H-2 oxidation of only 280 s(-1) at an overpotential of 750 mV. Comparisons to the data in water, and to a control complex, [Ni((P2N2Benzyl)-N-Cy)(2)](2+) (CyBn; Bn = benzyl), suggest that this substantial difference is likely due to a change in rate limiting step from H-2 addition to deprotonation. Importantly, the optimal conditions we identified for CyArg (elevated temperature and acidic aqueous solutions), are amenable to fuel cell technologies and provide an important advancement in implementing homogeneous synthetic catalysts for renewable energy. C1 [Dutta, Arnab; Ginovska, Bojana; Raugei, Simone; Roberts, John A. S.; Shaw, Wendy J.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Shaw, WJ (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM Wendy.shaw@pnnl.gov FU Office of Science Early Career Research Program through US Department of Energy (US DOE), Office of Science, Office of Basic Energy Sciences; Center for Molecular Electrocatalysis, an Energy Frontier Research Center - US DOE, Office of Science, Office of Basic Energy Sciences FX This work was funded by the Office of Science Early Career Research Program through the US Department of Energy (US DOE), Office of Science, Office of Basic Energy Sciences (AD, BG, WJS), and the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the US DOE, Office of Science, Office of Basic Energy Sciences (JASR, SR). Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy. NR 41 TC 5 Z9 5 U1 5 U2 8 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 2016 VL 45 IS 24 BP 9786 EP 9793 DI 10.1039/c6dt00280c PG 8 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DP1UX UT WOS:000378276000009 PM 26905754 ER PT J AU Brown, JL Montgomery, AC Samaan, CA Janicke, MT Scott, BL Gaunt, AJ AF Brown, Jessie L. Montgomery, Ashley C. Samaan, Christopher A. Janicke, Michael T. Scott, Brian L. Gaunt, Andrew J. TI Synthesis and characterization of potassium aryl- and alkyl-substituted silylchalcogenolate ligands SO DALTON TRANSACTIONS LA English DT Article ID CRYSTAL-STRUCTURES; STRUCTURAL DIVERSITY; COMPLEXES; SILICON; SE; CHEMISTRY; SILYL; COORDINATION; CLEAVAGE; CLUSTERS AB Treatment of either triphenyl(chloro)silane or tert-butyldiphenyl(chloro)silane with potassium metal in THF, followed by addition of 18-crown-6, affords [K(18-crown-6)][SiPh3] (1) and [K(18-crown-6)][(SiPh2Bu)-Bu-t] (2), respectively, as the reaction products in high yield. Compounds 1 and 2 were fully characterized including by multi-nuclear NMR, UV/vis and IR spectroscopies. Addition of elemental chalcogen to either 1 or 2, results in facile chalcogen insertion into the potassium-silicon bond to afford the silylchalcogenolates, [K(18-crown-6)][E-SiPh2R] (E = S, R = Ph (3); E = Se, R = Ph (4); E = Te, R = Ph (5); E = S, R = Bu-t (6); E = Se, R = Bu-t (7); E = Te, R = Bu-t (8)), in moderate to good yield. The silylchalcogenolates reported herein were characterized by multi-nuclear NMR, UV/vis and IR spectroscopies, and their solid-state molecular structures were determined by single-crystal X-ray crystallography. Importantly, the reported compounds crystallize as discrete monomers in the solid-state, a structural feature not previously observed in silylchalcogenolates, providing well-defined access routes into systematic metal complexation studies. C1 [Brown, Jessie L.; Janicke, Michael T.; Gaunt, Andrew J.] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA. [Brown, Jessie L.; Montgomery, Ashley C.; Samaan, Christopher A.] Transylvania Univ, Nat Sci & Math Div, Dept Chem, Lexington, KY 40508 USA. [Scott, Brian L.] Los Alamos Natl Lab, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA. RP Gaunt, AJ (reprint author), Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA. EM gaunt@lanl.gov RI Scott, Brian/D-8995-2017; OI Scott, Brian/0000-0003-0468-5396; Janicke, Michael/0000-0002-3139-2882; Gaunt, Andrew/0000-0001-9679-6020 FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Early Career Program; Heavy Element Chemistry Program [DE-AC5206NA25396]; G. T. Seaborg Institute at Los Alamos National Laboratory; Kenan Fund for Faculty and Student Enrichment FX We thank the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Early Career Program (research activities) and the Heavy Element Chemistry Program (manuscript preparation) under contract DE-AC5206NA25396. J. L. B. thanks the G. T. Seaborg Institute at Los Alamos National Laboratory for a Postdoctoral Fellowship and the Kenan Fund for Faculty and Student Enrichment. NR 50 TC 0 Z9 0 U1 0 U2 2 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 2016 VL 45 IS 24 BP 9841 EP 9852 DI 10.1039/c5dt04433b PG 12 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DP1UX UT WOS:000378276000016 PM 26903261 ER PT J AU Kohler, L Hayes, D Hong, JY Carter, TJ Shelby, ML Fransted, KA Chen, LX Mulfort, KL AF Kohler, Lars Hayes, Dugan Hong, Jiyun Carter, Tyler J. Shelby, Megan L. Fransted, Kelly A. Chen, Lin X. Mulfort, Karen L. TI Synthesis, structure, ultrafast kinetics, and light-induced dynamics of CuHETPHEN chromophores SO DALTON TRANSACTIONS LA English DT Article ID COPPER(I) DIIMINE COMPLEXES; SENSITIZED SOLAR-CELLS; EXCITED-STATE PROPERTIES; KEY BUILDING-BLOCKS; HYDROGEN-PRODUCTION; CU-I; ELECTRON INJECTION; CHARGE SEPARATION; ENERGY CONVERSION; METAL-COMPLEXES AB Five heteroleptic Cu(I)bis(phenanthroline) chromophores with distinct variation in the steric bulk at the 2,9-phenanthroline position were synthesized using the HETPHEN method, and their ground and excited state properties are described. Analysis of the crystal structures reveals a significant distortion from tetrahedral geometry around the Cu(I) centre which is attributed to favourable aromatic interactions between the two phenanthroline ligands. Ultrafast and nanosecond transient optical spectroscopies reveal that the excited state lifetime can be tuned across two orders of magnitude up to 74 nanoseconds in acetonitrile by changing the 2,9-substituent from hydrogen to sec-butyl. X-ray transient absorption spectroscopy at the Cu K-edge confirmed Cu(I) oxidation to Cu(II) and revealed a decrease of the Cu-N bond lengths in the excited state. The ground and excited state characterization presented here will guide the integration of CuHETPHEN chromophores into complex electron donor-acceptor architectures. C1 [Kohler, Lars; Hayes, Dugan; Carter, Tyler J.; Fransted, Kelly A.; Chen, Lin X.; Mulfort, Karen L.] Argonne Natl Lab, Div Chem Sci & Engn, 9700 S Cass Ave, Argonne, IL 60439 USA. [Hong, Jiyun; Shelby, Megan L.; Chen, Lin X.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. RP Mulfort, KL (reprint author), Argonne Natl Lab, Div Chem Sci & Engn, 9700 S Cass Ave, Argonne, IL 60439 USA. EM mulfort@anl.gov FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-06CH11357]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357]; ANL Joseph Katz Fellowship FX This work is supported by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy through Grant DE-AC02-06CH11357. 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. We thank Dr David J. Gosztola for his assistance at the transient absorption facility at CNM. Use of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility, was supported by the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. We thank Dr Xiaoyi Zhang for her assistance during the XTA experiment. DH acknowledges support from the ANL Joseph Katz Fellowship. NR 71 TC 0 Z9 0 U1 3 U2 4 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 2016 VL 45 IS 24 BP 9871 EP 9883 DI 10.1039/c6dt00324a PG 13 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DP1UX UT WOS:000378276000019 PM 26924711 ER PT J AU Sturzbecher-Hoehne, M Yang, P D'Aleo, A Abergel, RJ AF Sturzbecher-Hoehne, M. Yang, P. D'Aleo, A. Abergel, R. J. TI Intramolecular sensitization of americium luminescence in solution: shining light on short-lived forbidden 5f transitions SO DALTON TRANSACTIONS LA English DT Article ID LANTHANIDE COMPLEXES; HYDRATION NUMBER; ACTINIDES; CURIUM; PHOTOLUMINESCENCE; DECORPORATION; SPECTROSCOPY; SEPARATIONS; EQUILIBRIA; SPECIATION AB The photophysical properties and solution thermodynamics of water soluble trivalent americium (Am-III) complexes formed with multidentate chromophore-bearing ligands, 3,4,3-LI(1,2-HOPO), Enterobactin, and 5-LIO(Me-3,2-HOPO), were investigated. The three chelators were shown to act as antenna chromophores for Am-III, generating sensitized luminescence emission from the metal upon complexation, with very short lifetimes ranging from 33 to 42 ns and low luminescence quantum yields (10(-3) to 10(-2)%), characteristic of Near Infra-Red emitters in similar systems. The specific emission peak of Am-III assigned to the D-5(1) -> F-7(1) f-f transition was exploited to characterize the high proton-independent stability of the complex formed with the most efficient sensitizer 3,4,3-LI(1,2-HOPO), with a log beta(110) = 20.4 +/- 0.2 value. In addition, the optical and solution thermodynamic features of these AmIII complexes, combined with density functional theory calculations, were used to probe the influence of electronic structure on coordination properties across the f-element series and to gain insight into ligand field effects. C1 [Sturzbecher-Hoehne, M.; Abergel, R. J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Yang, P.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [D'Aleo, A.] Aix Marseille Univ, CNRS, CINaM, UMR 7325, F-13288 Marseille, France. RP Yang, P (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM pyang@lanl.gov; daleo@cinam.univ-mrs.fr; rjabergel@lbl.gov OI Yang, Ping/0000-0003-4726-2860 FU U.S. Department of Energy, Office of Science Early Career Research Program; Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division at the Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]; U.S. Department of Energy, Office of Science; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Biosciences, and Geosciences Division (CSGB), Heavy Element Chemistry Program at Los Alamos National Laboratory [DE-AC52-06NA25396]; Office of Biological and Environmental Research; Pacific Northwest National Laboratory FX Enterobactin was a generous gift from Prof. Kenneth N. Raymond (University of California, Berkeley). This material is based upon work supported by the U.S. Department of Energy, Office of Science Early Career Research Program and Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division at the Lawrence Berkeley National Laboratory under Contract DE-AC02-05CH11231 (RJA). RJA is the recipient of a U.S. Department of Energy, Office of Science Early Career Award. Computational work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Biosciences, and Geosciences Division (CSGB), Heavy Element Chemistry Program at Los Alamos National Laboratory under contract no. DE-AC52-06NA25396 (operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy) (PY). The DFT calculations were performed using the Molecular Science Computing Facilities in the William R. Wiley Environmental Molecular Sciences Laboratory, a U.S. Department of Energy Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. NR 55 TC 1 Z9 1 U1 6 U2 8 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 2016 VL 45 IS 24 BP 9912 EP 9919 DI 10.1039/c6dt00328a PG 8 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DP1UX UT WOS:000378276000023 PM 26961598 ER PT J AU Alayoglu, S Rosenberg, DJ Ahmed, M AF Alayoglu, Selim Rosenberg, Daniel J. Ahmed, Musahid TI Hydrothermal synthesis and characterization under dynamic conditions of cobalt oxide nanoparticles supported over magnesium oxide nano-plates SO DALTON TRANSACTIONS LA English DT Article ID FISCHER-TROPSCH SYNTHESIS; CO2 HYDROGENATION; CATALYSTS; SIZE; MGO; SPECTROSCOPY; ADSORPTION; OXIDATION; PRESSURE; SURFACE AB A nano-catalyst comprised of oxidized Co NPs supported on MgO nano-plates was synthesized via a hydrothermal co-precipitation strategy and calcination in O-2 and subsequently in H-2 at 250 degrees C. Spectromicroscopy characterization was performed by scanning transmission electron microscopy, electron energy loss spectroscopy and scanning X-ray transmission microscopy. Surface measurements under H-2 and H-2 + CO atmospheres were obtained by ambient pressure X-ray photoelectron spectroscopy and in situ X-ray absorption spectroscopy in the 225-480 degrees C range. These measurements at the atomic and microscopic levels demonstrated that the oxidized Co nanoparticles uniformly decorated the MgO nanoplates. The surfaces are enriched with Co, and with a mixture of Co(OH)(2) and CoO under H-2 and H-2 + CO atmospheres. Under a H-2 atmosphere, the outermost surfaces were composed of (lattice) O2-, CO32- and OH-. No inorganic carbonates were observed in the bulk. Chemisorbed CO, likely on the oxidized Co surfaces, was observed at the expense of O2- under 300 mTorr H-2 + CO (2 : 1) at 225 degrees C. Gas phase CO2 was detected under 32 Torr H-2 + CO (2 : 1) at 225 degrees C upon prolonged reaction time, and was attributed to a surface chemical reaction between O2- and chemisorbed CO. Furthermore, sp(3) like carbon species were detected on the otherwise carbon free surface in H-2 + CO, which remained on the surface under the subsequent reaction conditions. The formation of sp(3) like hydrocarbons was ascribed to a surface catalytic reaction between the chemisorbed CO and OH- as the apparent hydrogen source. C1 [Alayoglu, Selim; Rosenberg, Daniel J.; Ahmed, Musahid] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Alayoglu, S (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM salayoglu@lbl.gov RI Ahmed, Musahid/A-8733-2009 FU Office of Science, Office of Basic Energy Sciences of the US Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under contract DE-AC02-05CH11231. TEM and STEM/EELS measurements were performed at the imaging and manipulation facility in the Molecular Foundry. STXM, APXPS and XAS experiments were carried out in the Advanced Light Source. SA thanks Mr Walter Ralston, Dr Gerome Melaet and Dr Ethan Crumlin for their help during the APXPS data acquisition. NR 32 TC 0 Z9 0 U1 4 U2 6 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 2016 VL 45 IS 24 BP 9932 EP 9941 DI 10.1039/c6dt00204h PG 10 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DP1UX UT WOS:000378276000026 PM 26979489 ER PT J AU Altman, AB Pacold, JI Wang, J Lukens, WW Minasian, SG AF Altman, Alison B. Pacold, Joseph I. Wang, Jian Lukens, Wayne W. Minasian, Stefan G. TI Evidence for 5d-sigma and 5d-pi covalency in lanthanide sesquioxides from oxygen K-edge X-ray absorption spectroscopy SO DALTON TRANSACTIONS LA English DT Article ID RARE-EARTH-OXIDES; DENSITY-FUNCTIONAL THEORY; SINGLE-MOLECULE MAGNETS; ENERGY-LOSS SPECTROSCOPY; ELECTRONIC-STRUCTURE THEORY; CRYSTAL-STRUCTURE; OXIDATION-STATE; GROUND-STATE; AB-INITIO; ACTINIDE COMPLEXES AB The electronic structure in the complete series of stable lanthanide sesquioxides, Ln(2)O(3) (Ln = La to Lu, except radioactive Pm), has been evaluated using oxygen K-edge X-ray absorption spectroscopy (XAS) with a scanning transmission X-ray microscope (STXM). The experimental results agree with recent synthetic, spectroscopic and theoretical investigations that provided evidence for 5d orbital involvement in lanthanide bonding, while confirming the traditional viewpoint that there is little Ln 4f and O 2p orbital mixing. However, the results also showed that changes in the energy and occupancy of the 4f orbitals can impact Ln 5d and O 2p mixing, leading to several different bonding modes for seemingly identical Ln(2)O(3) structures. On moving from left to right in the periodic table, abrupt changes were observed for the energy and intensity of transitions associated with Ln 5d and O 2p antibonding states. These changes in peak intensity, which were directly related to the amounts of O 2p and Ln 5d mixing, were closely correlated to the well-established trends in the chemical accessibility of the 4f orbitals towards oxidation or reduction. The unique insight provided by the O K-edge XAS is discussed in the context of several recent theoretical and physical studies on trivalent lanthanide compounds. C1 [Altman, Alison B.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Altman, Alison B.; Pacold, Joseph I.; Lukens, Wayne W.; Minasian, Stefan G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Wang, Jian] Canadian Light Source, Saskatoon, SK S7N 2V3, Canada. RP Minasian, SG (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM sgminasian@lbl.gov OI Pacold, Joseph/0000-0002-4697-5896 FU Department of Energy (DOE) Integrated University Program Fellowship at the University of California, Berkeley; Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences Heavy Element Chemistry Program of the U.S. DOE at LBNL [DE-AC02-05CH11231]; Canada Foundation for Innovation; Natural Sciences and Engineering Research Council of Canada; University of Saskatchewan; Government of Saskatchewan; Western Economic Diversification Canada; National Research Council of Canada; Canadian Institutes of Health Research; Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231] FX ABA acknowledges support by a Department of Energy (DOE) Integrated University Program Fellowship at the University of California, Berkeley. JIP, WWL, and SGM were supported by the Director, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences Heavy Element Chemistry Program of the U.S. DOE at LBNL under contract no. DE-AC02-05CH11231. Research described in this paper was performed at the Canadian Light Source, which is supported by the Canada Foundation for Innovation, Natural Sciences and Engineering Research Council of Canada, the University of Saskatchewan, the Government of Saskatchewan, Western Economic Diversification Canada, the National Research Council of Canada, and the Canadian Institutes of Health Research. We thank Selim Alayoglu, A. L. David Kilcoyne, and Young-Sang Yu for assistance with measurements on Beamline 5.3.2.1 of the ALS. The ALS 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 174 TC 5 Z9 5 U1 11 U2 20 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 2016 VL 45 IS 24 BP 9948 EP 9961 DI 10.1039/c6dt00358c PG 14 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DP1UX UT WOS:000378276000028 PM 26979662 ER PT J AU Zarkesh, RA Ichimura, AS Monson, TC Tomson, NC Anstey, MR AF Zarkesh, Ryan A. Ichimura, Andrew S. Monson, Todd C. Tomson, Neil C. Anstey, Mitchell R. TI Voltage clustering in redox-active ligand complexes: mitigating electronic communication through choice of metal ion SO DALTON TRANSACTIONS LA English DT Article ID FLOW BATTERIES; COORDINATION CHEMISTRY; CHROMIUM COMPLEXES; CRYSTAL-STRUCTURES; TRANSFER SERIES; ISOMERS; PERSPECTIVE AB The redox-active bis(imino)acenapthene (BIAN) ligand was used to synthesize homoleptic aluminum, chromium, and gallium complexes of the general formula (BIAN)(3)M. The resulting compounds were characterized using X-ray crystallography, NMR, EPR, magnetic susceptibility and cyclic voltammetry measurements and modeled using both DFT and ab initio wavefunction calculations to compare the orbital contributions of main group elements and transition metals in ligand-based redox events. Complexes of this type have the potential to improve the energy density and electrolyte stability of grid-scale energy storage technologies, such as redox flow batteries, through thermodynamically-clustered redox events. C1 [Zarkesh, Ryan A.; Anstey, Mitchell R.] Sandia Natl Labs, POB 969,MS 9292, Livermore, CA 94551 USA. [Ichimura, Andrew S.] San Francisco State Univ, Dept Chem & Biochem, 1600 Holloway Ave, San Francisco, CA 94132 USA. [Monson, Todd C.] Sandia Natl Labs, POB 5800,MS 1415, Albuquerque, NM 87185 USA. [Tomson, Neil C.] Univ Penn, Dept Chem, 231 S 34th St, Philadelphia, PA 19104 USA. [Anstey, Mitchell R.] Davidson Coll, Dept Chem, 209 Ridge Rd, Davidson, NC 28035 USA. RP Tomson, NC (reprint author), Univ Penn, Dept Chem, 231 S 34th St, Philadelphia, PA 19104 USA. EM tomson@sas.upenn.edu; mianstey@davidson.edu RI Tomson, Neil/R-6686-2016; OI Tomson, Neil/0000-0001-9131-1039; Monson, Todd/0000-0002-9782-7084 FU U.S. Department of Energy, Office of Electricity Delivery and Energy Reliability (Energy Storage Program); University of Pennsylvania; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000, SAND20160959 J] FX The authors would like to thank Dr Imre Gyuk and the U.S. Department of Energy, Office of Electricity Delivery and Energy Reliability (Energy Storage Program) and the University of Pennsylvania for financial support. The authors are grateful for Mr Dustin Murtagh's assistance with HRMS data acquisition and Mr Charles J. Pearce's magnetic susceptibility data acquisition. Sandia National Laboratories is a multi-program laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000, SAND20160959 J. NR 29 TC 2 Z9 2 U1 11 U2 12 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 2016 VL 45 IS 24 BP 9962 EP 9969 DI 10.1039/c6dt00422a PG 8 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DP1UX UT WOS:000378276000029 PM 26998892 ER PT J AU Winseck, MM Cheng, HY Campbell, GH Santala, MK AF Winseck, M. M. Cheng, H. -Y. Campbell, G. H. Santala, M. K. TI Crystallization kinetics of the phase change material GeSb6Te measured with dynamic transmission electron microscopy SO DALTON TRANSACTIONS LA English DT Article ID PULSED-LASER IRRADIATION; TIME-RESOLVED TEM; EXPLOSIVE CRYSTALLIZATION; AMORPHOUS-GERMANIUM; THIN-FILMS; SILICON; GROWTH; NUCLEATION; GE2SB2TE5; GETE AB GeSb6Te is a chalcogenide-based phase change material that has shown great ptoential for use in solid-state memory devices. The crystallization kinetics of amorphous thin films of GeSb6Te during laser crystallization were followed with dynamic transmission electron microscopy, a photo-emission electron microscopy technique with nanosecond-scale time resolution. Nine-frame movies of crystal growth were taken during laser crystallization. The nucleation rate is observed to be very low and the growth rates are very high, up to 10.8 m s(-1) for amorphous as-deposited films and significantly higher for an amorphous film subject to sub-threshold laser annealing before crystallization. The measured growth rates exceed any directly measured growth rate of a phase change material. The crystallization is reminiscent of explosive crystallization of elemental semiconductors both in the magnitude of the growth rate and in the resulting crystalline microstructures. C1 [Winseck, M. M.; Santala, M. K.] Oregon State Univ, Dept Mech Ind & Mfg Engn, Corvallis, OR 97330 USA. [Cheng, H. -Y.] Macronix Int Co Ltd, Macronix Emerging Cent Lab, IBM Macronix PCRAM Joint Project, 16 Li Hsin Rd,Sci Pk, Hsinchu, Taiwan. [Campbell, G. H.] Lawrence Livermore Natl Lab, Div Mat Sci, Livermore, CA 94550 USA. RP Santala, MK (reprint author), Oregon State Univ, Dept Mech Ind & Mfg Engn, Corvallis, OR 97330 USA. EM melissa.santala@oregonstate.edu FU U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES), Division of Materials Sciences and Engineering by LLNL [FWP SCW0974, DE-AC52-07NA27344]; Office of Science, Office of BES of the U.S. DOE [DE-AC02-05CH11231] FX Time resolved TEM experiments were performed using the DTEM at LLNL. This work was performed under the auspices of the U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES), Division of Materials Sciences and Engineering for FWP SCW0974 by LLNL under Contract DE-AC52-07NA27344.; EDS was performed at the National Center for Electron Microscopy, part of the Molecular Foundry at Lawrence Berkeley National Laboratory. Work performed at the Molecular Foundry is supported by the Office of Science, Office of BES, of the U.S. DOE under Contract no. DE-AC02-05CH11231. NR 41 TC 0 Z9 0 U1 11 U2 17 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 2016 VL 45 IS 24 BP 9988 EP 9995 DI 10.1039/c6dt00298f PG 8 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DP1UX UT WOS:000378276000032 PM 27026479 ER PT J AU Robinson, SJC Zall, CM Miller, DL Linehan, JC Appel, AM AF Robinson, Samantha J. Connelly Zall, Christopher M. Miller, Deanna L. Linehan, John C. Appel, Aaron M. TI Solvent influence on the thermodynamics for hydride transfer from bis(diphosphine) complexes of nickel SO DALTON TRANSACTIONS LA English DT Article ID TRANSITION-METAL HYDRIDES; CARBON-DIOXIDE; CO2 REDUCTION; HOMOGENEOUS HYDROGENATION; ELECTROCATALYTIC OXIDATION; MOLECULAR ELECTROCATALYSTS; CATALYST; ACETONITRILE; HYDRICITY; METHANOL AB The thermodynamic hydricity of a metal hydride can vary considerably between solvents. This parameter can be used to determine the favourability of a hydride-transfer reaction, such as the reaction between a metal hydride and CO2 to produce formate. Because the hydricities of these species do not vary consistently between solvents, reactions that are thermodynamically unfavourable in one solvent can be favourable in others. The hydricity of a water-soluble, bis-phosphine nickel hydride complex was compared to the hydricity of formate in water and in acetonitrile. Formate is a better hydride donor than [HNi(dmpe)(2)](+) by 7 kcal mol(-1) in acetonitrile, and no hydride transfer from [HNi(dmpe)(2)](+) to CO2 occurs in this solvent. The hydricity of [HNi(dmpe)(2)](+) is greatly improved in water relative to acetonitrile, in that reduction of CO2 to formate by [HNi(dmpe)(2)](+) was found to be thermodynamically downhill by 8 kcal mol(-1). Catalysis for the hydrogenation of CO2 was pursued, but the regeneration of [HNi(dmpe)(2)] under catalytic conditions was unfavourable. However, the present results demonstrate that the solvent dependence of thermodynamic parameters such as hydricity and acidity can be exploited in order to produce systems with balanced or favourable overall thermodynamics. This approach should be advantageous for the design of future water-soluble catalysts. C1 [Robinson, Samantha J. Connelly; Zall, Christopher M.; Miller, Deanna L.; Linehan, John C.; Appel, Aaron M.] Pacific NW Natl Lab, POB 999,MS K2-57, Richland, WA 99352 USA. [Robinson, Samantha J. Connelly] Seattle Pacific Univ, Eaton Hall, Seattle, WA 98119 USA. RP Appel, AM (reprint author), Pacific NW Natl Lab, POB 999,MS K2-57, Richland, WA 99352 USA. EM aaron.appel@pnnl.gov OI Appel, Aaron/0000-0002-5604-1253 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences FX This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy. NR 47 TC 3 Z9 3 U1 8 U2 11 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 2016 VL 45 IS 24 BP 10017 EP 10023 DI 10.1039/c6dt00309e PG 7 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DP1UX UT WOS:000378276000035 ER PT J AU Wanigasekara, E Freiderich, JW Sun, XG Meisner, RA Luo, HM Delmau, LH Dai, S Moyer, BA AF Wanigasekara, Eranda Freiderich, John W. Sun, Xiao-Guang Meisner, Roberta A. Luo, Huimin Delmau, Laetitia H. Dai, Sheng Moyer, Bruce A. TI Tandem dissolution of UO3 in amide-based acidic ionic liquid and in situ electrodeposition of UO2 with regeneration of the ionic liquid: a closed cycle SO DALTON TRANSACTIONS LA English DT Article ID ELECTROCHEMICAL-BEHAVIOR; CHLORIDE; OXIDES; URANYL; WATER; EXTRACTION; SOLVENTS; URANIUM; SYSTEM; U(VI) AB A closed cycle is demonstrated for the tandem dissolution and electroreduction of UO3 to UO2 with regeneration of the acidic ionic liquid. The dissolution is achieved by use of the acidic ionic liquid [DMAH][NTf2] in [EMIM][NTf2] serving as the diluent. A sequential dissolution, electroreduction, and regeneration cycle is presented. C1 [Wanigasekara, Eranda; Freiderich, John W.; Sun, Xiao-Guang; Delmau, Laetitia H.; Dai, Sheng; Moyer, Bruce A.] Oak Ridge Natl Lab, Div Chem Sci, POB 2008, Oak Ridge, TN 37831 USA. [Meisner, Roberta A.] Oak Ridge Natl Lab, Mat Sci & Technol Div, POB 2008, Oak Ridge, TN 37831 USA. [Luo, Huimin] Oak Ridge Natl Lab, Energy & Transportat Sci Div, POB 2008, Oak Ridge, TN 37831 USA. RP Moyer, BA (reprint author), Oak Ridge Natl Lab, Div Chem Sci, POB 2008, Oak Ridge, TN 37831 USA. EM moyerba@ornl.gov RI Moyer, Bruce/L-2744-2016; Dai, Sheng/K-8411-2015 OI Moyer, Bruce/0000-0001-7484-6277; Dai, Sheng/0000-0002-8046-3931 NR 30 TC 0 Z9 0 U1 7 U2 12 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 2016 VL 45 IS 25 BP 10151 EP 10154 DI 10.1039/c6dt00873a PG 4 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DP3KM UT WOS:000378392200010 PM 27255672 ER PT J AU Perlepe, PS Cunha-Silva, L Bekiari, V Gagnon, KJ Teat, SJ Escuer, A Stamatatos, TC AF Perlepe, Panagiota S. Cunha-Silva, Luis Bekiari, Vlasoula Gagnon, Kevin J. Teat, Simon J. Escuer, Albert Stamatatos, Theocharis C. TI Structural diversity in Ni-II cluster chemistry: Ni-5, Ni-6, and {NiNa2}(n) complexes bearing the Schiff-base ligand N-naphthalidene-2-amino-5-chlorobenzoic acid SO DALTON TRANSACTIONS LA English DT Article ID SINGLE-MOLECULE MAGNETS; POLYNUCLEAR NICKEL(II) COMPLEXES; OXIDATION-STATE MANGANESE; OXYGEN-EVOLVING COMPLEX; HIGH-SPIN MOLECULES; CRYSTAL-STRUCTURES; COPPER(II) COMPOUNDS; SYNTHETIC MODEL; PHOTOSYSTEM-II; OXIME LIGANDS AB The employment of the fluorescent bridging and chelating ligand N-naphthalidene-2-amino-5-chlorobenzoic acid (nacbH(2)) in Ni-II cluster chemistry has led to a series of pentanuclear and hexanuclear compounds with different structural motifs, magnetic and optical properties, as well as an interesting 1-D coordination polymer. Synthetic parameters such as the inorganic anion present in the NiX2 starting materials (X = ClO4- or Cl-), the reaction solvent and the nature of the organic base employed for the deprotonation of nacbH(2) were proved to be structure-directing components. Undoubtedly, the reported results demonstrate the rich coordination chemistry of nacbH(2) in the presence of NiII metal ions and the ability of this chelate to adopt a variety of different modes, thus fostering the formation of high-nuclearity molecules with many physical properties. C1 [Perlepe, Panagiota S.; Stamatatos, Theocharis C.] Brock Univ, Dept Chem, St Catharines, ON L2S 3A1, Canada. [Cunha-Silva, Luis] Univ Porto, Fac Sci, REQUIMTE LAQV, P-4169007 Oporto, Portugal. [Cunha-Silva, Luis] Univ Porto, Fac Sci, Dept Chem & Biochem, P-4169007 Oporto, Portugal. [Bekiari, Vlasoula] Technol Educ Inst Western Greece, Dept Aquaculture & Fisheries Management, Mesolongion 30200, Greece. [Gagnon, Kevin J.; Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Escuer, Albert] Univ Barcelona, Dept Quim Inorgan, Diagonal 645, Barcelona 08028, Spain. [Escuer, Albert] Univ Barcelona, Inst Nanociencia & Nanotecnol IN2UB, Diagonal 645, Barcelona 08028, Spain. RP Stamatatos, TC (reprint author), Brock Univ, Dept Chem, St Catharines, ON L2S 3A1, Canada. EM tstamatatos@brocku.ca RI Escuer, Albert/L-4706-2014 OI Escuer, Albert/0000-0002-6274-6866 FU Brock University; NSERC-DG; ERA; Alexander S. Onassis Public Benefit Foundation; Fundacao para a Ciencia e a Tecnologia (FCT, Portugal) [UID/QUI/50006/2013]; DGICT [CTQ2015-63614-P]; European Union (European Social Fund - ESF); Greek national funds through the Operational Program "Education and Lifelong Learning" of the National Strategic Reference Framework (NSRF) - Research Funding Program: Archimedes III; Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by Brock University, NSERC-DG and ERA (to Th. C. S), the Alexander S. Onassis Public Benefit Foundation (graduate scholarship to P. S. P), the Fundacao para a Ciencia e a Tecnologia (FCT, Portugal) for financial support to REQUIMTE/LAQV (UID/QUI/50006/2013), and the DGICT (Project CTQ2015-63614-P, to A. E). V. B. acknowledges financial support by the European Union (European Social Fund - ESF) and Greek national funds through the Operational Program "Education and Lifelong Learning" of the National Strategic Reference Framework (NSRF) - Research Funding Program: Archimedes III. 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 111 TC 1 Z9 1 U1 4 U2 6 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 2016 VL 45 IS 25 BP 10256 EP 10270 DI 10.1039/c6dt01162d PG 15 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DP3KM UT WOS:000378392200021 PM 27240998 ER PT J AU Uribe, EC Mason, HE Shusterman, JA Bruchet, A Nitsche, H AF Uribe, Eva C. Mason, Harris E. Shusterman, Jennifer A. Bruchet, Anthony Nitsche, Heino TI Probing the interaction of U(VI) with phosphonate-functionalized mesoporous silica using solid-state NMR spectroscopy SO DALTON TRANSACTIONS LA English DT Article ID SELF-ASSEMBLED MONOLAYERS; DOUBLE-RESONANCE; AQUEOUS-SOLUTION; DRUG-DELIVERY; ACID GROUPS; CROSS-POLARIZATION; HIGHLY EFFICIENT; WATER-INTERFACE; LOCAL-STRUCTURE; SUPPORTS SAMMS AB The fundamental interaction of U(VI) with diethylphosphatoethyl triethoxysilane functionalized SBA-15 mesoporous silica is studied by macroscopic batch experiments and solid-state NMR spectroscopy. DPTS-functionalized silica has been shown to extract U(VI) from nitric acid solutions at or above pH 3. Extraction is dependent on pH and ionic strength. Single-pulse P-31 NMR on U(VI) contacted samples revealed that U(VI) only interacts with a fraction of the ligands present on the surface. At pH 4 the U( VI) extraction capacity of the material is limited to 27-37% of the theoretical capacity, based on ligand loading. We combined single pulse P-31 NMR on U(VI)-contacted samples with batch studies to measure a ligand-to-metal ratio of approximately 2 : 1 at pH 3 and 4. Batch studies and cross-polarization NMR measurements reveal that U(VI) binds to deprotonated phosphonate and/or silanol sites. We use P-31-P-31 DQ-DRENAR NMR studies to compare the average dipolar coupling between phosphorus spins for both U(VI)-complexed and non-complexed ligand environments. These measurements reveal that U(VI) extraction is not limited by inadequate surface distribution of ligands, but rather by low stability of the surface phosphonate complex. C1 [Uribe, Eva C.; Shusterman, Jennifer A.; Bruchet, Anthony; Nitsche, Heino] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Mason, Harris E.; Shusterman, Jennifer A.] Lawrence Livermore Natl Lab, Glenn T Seaborg Inst, Phys & Life Sci Directorate, L-231,POB 808, Livermore, CA 94550 USA. RP Uribe, EC (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM eva.uribe@berkeley.edu OI Uribe, Eva/0000-0001-7755-2653 FU National Nuclear Security Administration (NNSA) [DE-NA0001978]; U.S. Department of Energy by Lawrence Livermore Laboratory [DE-AC52-07NA27344]; DOE NNSA Stewardship Science Graduate Fellowship [DE-NA0002135]; National Science Foundation [DGE 1106400]; U.S. Department of Energy [DE-AC02-05-CH11231] FX The authors would like to thank Professor Long and Doug Reed of the University of California, Berkeley for the nitrogen adsorption measurements. The authors would like to acknowledge the contributions of Annie B. Kersting and the Glenn T. Seaborg Institute at Lawrence Livermore National Laboratory, as well as Stanley G. Prussin and Wayne W. Lukens for many helpful discussions. This work was supported by the National Nuclear Security Administration (NNSA) under the Stewardship Science Academic Alliance Program, award number DE-NA0001978. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore Laboratory under Contract DE-AC52-07NA27344. J. A. S. was supported by a DOE NNSA Stewardship Science Graduate Fellowship under Contract No. DE-NA0002135. E. C. U. is supported by a National Science Foundation Graduate Research Fellowship under Grant No. DGE 1106400. Portions of this work were performed at Lawrence Berkeley National Laboratory of the U.S. Department of Energy under Contract No. DE-AC02-05-CH11231. NR 72 TC 0 Z9 0 U1 6 U2 9 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 2016 VL 45 IS 25 BP 10447 EP 10458 DI 10.1039/c6dt01200k PG 12 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DP3KM UT WOS:000378392200038 PM 27265020 ER PT J AU Yang, Y Vance, M Tou, FY Tiwari, A Liu, M Hochella, MF AF Yang, Yi Vance, Marina Tou, Feiyun Tiwari, Andrea Liu, Min Hochella, Michael F., Jr. TI Nanoparticles in road dust from impervious urban surfaces: distribution, identification, and environmental implications SO ENVIRONMENTAL SCIENCE-NANO LA English DT Article ID PARTICULATE MATTER; AMORPHOUS SILICA; HYDROXYAPATITE NANOPARTICLES; INTRATRACHEAL INSTILLATION; TEMPORAL VARIATIONS; POLLUTION SOURCES; SOURCE PROFILES; HEAVY-METALS; TREE LEAVES; PARTICLES AB Nanoparticles (NPs) resulting from urban road dust resuspension are an understudied class of pollutants in urban environments with strong potential for health hazards. The objective of this study was to investigate the heavy metal and nanoparticle content of PM2.5 generated in the laboratory using novel aerosolization of 66 road dust samples collected throughout the mega-city of Shanghai (China). The samples were characterized using an array of techniques including inductively-coupled plasma mass spectrometry, aerosol size distribution measurements, and scanning and transmission electron microscopy coupled with elemental characterization and electron diffraction. Principal metal concentrations were plotted geospatially. Results show that metals were generally enriched in aerosolized samples relative to the bulk dust. Elevated concentrations of metals were found mostly in downtown areas with intense traffic. Fe-, Pb-, Zn-, and Ba-containing NPs were identified using electron microscopy, spectroscopy, and diffraction, and we tentatively identify most of them as either engineered, incidental, or naturally occurring NPs. For example, dangerous Pb sulfide and sulfate NPs likely have an incidental origin and are also sometimes associated with Sn; we believe that these materials originated from an e-waste plant. Size distributions of most aerosolized samples presented a peak in the ultrafine range (< 100 nm). We estimate that 3.2 +/- 0.7 mu g mg(-1) of Shanghai road dust may become resuspended in the form of PM2.5. Aerosolization, as done in this study, seems to be a very useful approach to study NPs in dust. C1 [Yang, Yi; Tou, Feiyun; Liu, Min] E China Normal Univ, Shanghai Key Lab Urban Ecol Proc & Ecorestorat, Key Lab Geog Informat Sci, Minist Educ, 3663 North Zhongshan Rd, Shanghai 200062, Peoples R China. [Vance, Marina; Tiwari, Andrea] Virginia Tech, Inst Crit Technol & Appl Sci, Virginia Tech Ctr Sustainable Nanotechnol, Blacksburg, VA 24061 USA. [Yang, Yi; Hochella, Michael F., Jr.] Virginia Tech, Ctr NanoBioEarth, Dept Geosci, Blacksburg, VA 24061 USA. [Hochella, Michael F., Jr.] Pacific NW Natl Lab, Energy & Environm Directorate, Geosci Grp, Richland, WA 99352 USA. RP Hochella, MF (reprint author), Virginia Tech, Ctr NanoBioEarth, Dept Geosci, Blacksburg, VA 24061 USA.; Hochella, MF (reprint author), Pacific NW Natl Lab, Energy & Environm Directorate, Geosci Grp, Richland, WA 99352 USA. EM hochella@vt.edu RI Vance, Marina/B-8711-2014 OI Vance, Marina/0000-0003-0940-0353 FU National Natural Science Foundation of China [41130525, 41522111, 41271473]; Center for the Environmental Implications of Nanotechnology (NSF) [EF-0830093]; Virginia Tech Institute for Critical Technology and Applied Science (ICTAS); Virginia Tech Center for Sustainable Nanotechnology (VTSuN); Fundamental Research Funds for the Central Universities; Open Foundation of East China Normal University FX This study was funded by the National Natural Science Foundation of China (grants 41130525, 41522111 and 41271473). Additional funding for this work was provided by the Center for the Environmental Implications of Nanotechnology (NSF Cooperative Agreement EF-0830093), the Virginia Tech Institute for Critical Technology and Applied Science (ICTAS), the Virginia Tech Center for Sustainable Nanotechnology (VTSuN) and the Fundamental Research Funds for the Central Universities, the Open Foundation of East China Normal University. The authors thank Jeffrey L Parks (VT) for the ICP-MS analysis; Stephen McCartney and Christopher Winkler (VT) for assistance with electron microscopy; Xin Zheng and Yingpeng Yu (ECNU) for sampling assistance; and the Laboratory for Interdisciplinary Statistical Analysis (LISA) at Virginia Tech for their statistical advice. NR 62 TC 0 Z9 0 U1 13 U2 20 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2051-8153 EI 2051-8161 J9 ENVIRON SCI-NANO JI Environ.-Sci. Nano PY 2016 VL 3 IS 3 BP 534 EP 544 DI 10.1039/c6en00056h PG 11 WC Chemistry, Multidisciplinary; Environmental Sciences; Nanoscience & Nanotechnology SC Chemistry; Environmental Sciences & Ecology; Science & Technology - Other Topics GA DP1IZ UT WOS:000378245000004 ER PT J AU Neil, CW Ray, JR Lee, B Jun, YS AF Neil, Chelsea W. Ray, Jessica R. Lee, Byeongdu Jun, Young-Shin TI Fractal aggregation and disaggregation of newly formed iron(III) (hydr)oxide nanoparticles in the presence of natural organic matter and arsenic SO ENVIRONMENTAL SCIENCE-NANO LA English DT Article ID IRON-OXIDE NANOPARTICLES; MANAGED AQUIFER RECHARGE; HUMIC-ACID; ADSORPTION; SORPTION; WATER; SEDIMENTS; MOBILIZATION; ENVIRONMENT; NUCLEATION AB Water chemistry affects the nucleation kinetics, precipitate morphology, and quantity of iron(III) (hydr)oxide nanoparticles, directly impacting the reactive surface area of geomedia and fate of associated waterborne contaminants. In this study, we utilized in situ grazing-incidence small angle X-ray scattering (GISAXS) and complementary ex situ techniques to investigate heterogeneous iron(III) (hydr)oxide nucleation on quartz in the presence of natural organic matter (NOM) and arsenate. Results indicate unique fractal aggregation behavior in the systems containing NOM and precipitating iron(III) (hydr)oxide nanoparticles. Furthermore, the coexistence of arsenic and NOM lead to the formation of two distinct particle size ranges: larger particles dominated by arsenic effects, and smaller particles dominated by NOM effects. These new findings provide important implications for understanding the nucleation, growth, and aggregation of iron(III) (hydr)oxides in aqueous systems where NOM is present, such as natural surface waters and water and wastewater treatment plants. This study also offers new insight into how NOM-associated iron(III) (hydr)oxides can interact with aqueous contaminants such as arsenate. C1 [Neil, Chelsea W.; Ray, Jessica R.; Jun, Young-Shin] Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO 63130 USA. [Lee, Byeongdu] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Neil, Chelsea W.] US EPA, Off Res & Dev, Natl Risk Management Res Lab, Cincinnati, OH 45268 USA. [Ray, Jessica R.] Univ Calif Berkeley, Civil & Environm Engn, Berkeley, CA 94720 USA. RP Jun, YS (reprint author), Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO 63130 USA. EM ysjun@wustl.edu OI Lee, Byeongdu/0000-0003-2514-8805 FU National Science Foundation [EAR-1424927, CHE-1214090]; Mr. and Mrs. Spencer T. Olin Fellowship; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX We are grateful for support received from the National Science Foundation (EAR-1424927 and CHE-1214090). CWN acknowledges the generous support of the Mr. and Mrs. Spencer T. Olin Fellowship. We wish to thank the Environmental NanoChemistry Group members for valuable discussion. Use of the Advanced Photon Source (Sector 11-BM for HRXRD and Sector 12 ID-B for GISAXS) at the 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. NR 52 TC 1 Z9 1 U1 10 U2 14 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2051-8153 EI 2051-8161 J9 ENVIRON SCI-NANO JI Environ.-Sci. Nano PY 2016 VL 3 IS 3 BP 647 EP 656 DI 10.1039/c5en00283d PG 10 WC Chemistry, Multidisciplinary; Environmental Sciences; Nanoscience & Nanotechnology SC Chemistry; Environmental Sciences & Ecology; Science & Technology - Other Topics GA DP1IZ UT WOS:000378245000015 ER PT J AU Yang, Y Sun, CJ Brown, DE Zhang, LQ Yang, F Zhao, HR Wang, Y Ma, XH Zhang, X Ren, Y AF Yang, Ying Sun, Cheng-Jun Brown, Dennis E. Zhang, Liqiang Yang, Feng Zhao, Hairui Wang, Yue Ma, Xiaohui Zhang, Xin Ren, Yang TI A smart strategy to fabricate Ru nanoparticle inserted porous carbon nanofibers as highly efficient levulinic acid hydrogenation catalysts SO GREEN CHEMISTRY LA English DT Article ID RAY-ABSORPTION SPECTROSCOPY; METAL-ORGANIC FRAMEWORK; LITHIUM-ION BATTERIES; GAMMA-VALEROLACTONE; 4-NITROPHENOL REDUCTION; HETEROGENEOUS CATALYSTS; MESOPOROUS CARBONS; BIOMASS; CONVERSION; PERFORMANCE AB Herein, we first put forward a smart strategy to in situ fabricate Ru nanoparticle (NP) inserted porous carbon nanofibers by one-pot conversion of Ru-functionalized metal organic framework fibers. Such fiber precursors are skillfully constructed by cooperative assembly of different proportional RuCl3 and Zn(Ac)(2)center dot 2H(2)O along with trimesic acid (H3BTC) in the presence of N, N-dimethylformamide. The following high-temperature pyrolysis affords uniform and evenly dispersed Ru NPs (ca. 12-16 nm), which are firmly inserted into the hierarchically porous carbon nanofibers formed simultaneously. The resulting Ru-carbon nanofiber (Ru-CNF) catalysts prove to be active towards the liquid-phase hydrogenation of levulinic acid (LA) to gamma-valerolactone (GVL), a biomass-derived platform molecule with wide applications in the preparation of renewable chemicals and liquid transportation fuels. The optimal GVL yield of 96.0% is obtained, corresponding to a high activity of 9.56 molLA h(-1) g(Ru)(-1), 18 times that of using the commercial Ru/C catalyst. Moreover, the Ru-CNF catalyst is extremely stable, and can be cycled up to 7 times without significant loss of reactivity. Our strategy demonstrated here reveals new possibilities to make proficient metal catalysts, and provides a general way to fabricate metal-carbon nanofiber composites available for other applications. C1 [Yang, Ying; Zhang, Liqiang; Yang, Feng; Zhao, Hairui; Wang, Yue; Ma, Xiaohui; Zhang, Xin] 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.] No 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 RI Zhang, Liqiang/E-6539-2015 OI Zhang, Liqiang/0000-0001-7482-0739 FU National Natural Science Foundation of China [21303229, 51571211]; Beijing Natural Science Foundation [2152025]; Science Foundation of China University of Petroleum, Beijing [2462013YJRC018]; US Department of Energy-Basic Energy Sciences; Canadian Light Source; 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, 51571211), the Beijing Natural Science Foundation (2152025), the 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 the Argonne National Laboratory, supported by the U.S. DOE under Contract No. DE-AC02-06CH11357, is also acknowledged. NR 58 TC 5 Z9 5 U1 30 U2 47 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 2016 VL 18 IS 12 BP 3558 EP 3566 DI 10.1039/c5gc02802g PG 9 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA DP1SH UT WOS:000378269200013 ER PT J AU Ibanez, E Lavrenz, S Gkritza, K Mejia-Giraldo, DA Krishnan, V McCalley, JD Somani, AK AF Ibanez, Eduardo Lavrenz, Steven Gkritza, Konstantina Mejia-Giraldo, Diego A. Krishnan, Venkat McCalley, James D. Somani, Arun K. TI Resilience and robustness in long-term planning of the national energy and transportation system SO INTERNATIONAL JOURNAL OF CRITICAL INFRASTRUCTURES LA English DT Article DE energy; infrastructure; investment planning; optimisation; resilience; transportation AB The most significant energy consuming infrastructures and the greatest contributors to greenhouse gases for any developed nation today are electric and freight/passenger transportation systems. Technological alternatives for producing, transporting and converting energy for electric and transportation systems are numerous. Addressing costs, sustainability and resilience of electric and transportation needs requires long-term assessment since these capital-intensive infrastructures take years to build with lifetimes approaching a century. Yet, the advent of electrically driven transportation, including cars, trucks and trains, creates potential interdependencies between the two infrastructures that may be both problematic and beneficial. We are developing modelling capability to perform long-term electric and transportation infrastructure design at a national level, accounting for their interdependencies. The approach combines network flow modelling with a multi-objective solution method. We describe and compare it to the state of the art in energy planning models. An example is presented to illustrate important features of this new approach. C1 [Ibanez, Eduardo] Natl Renewable Energy Lab, 16253 Denver West Pkwy, Golden, CO 80401 USA. [Lavrenz, Steven; Gkritza, Konstantina] Purdue Univ, Sch Civil Engn, W Lafayette, IN 47907 USA. [Mejia-Giraldo, Diego A.] Univ Antioquia, Dept Elect Engn, Medellin 050010, Colombia. [Krishnan, Venkat; McCalley, James D.; Somani, Arun K.] Iowa State Univ, Dept Elect & Comp Engn, Ames, IA 50011 USA. RP Ibanez, E (reprint author), Natl Renewable Energy Lab, 16253 Denver West Pkwy, Golden, CO 80401 USA. EM eduardo.ibanez@nrel.gov; slavrenz@purdue.edu; nadia@purdue.edu; diegomej@udea.edu.co; vkrish@iastate.edu; jdm@iastate.edu; arun@iastate.edu RI Somani, Arun /C-5961-2017 OI Somani, Arun /0000-0002-6248-4376 NR 31 TC 0 Z9 0 U1 5 U2 8 PU INDERSCIENCE ENTERPRISES LTD PI GENEVA PA WORLD TRADE CENTER BLDG, 29 ROUTE DE PRE-BOIS, CASE POSTALE 856, CH-1215 GENEVA, SWITZERLAND SN 1475-3219 EI 1741-8038 J9 INT J CRIT INFRASTRU JI Int. J. Crit. Infrastruct. PY 2016 VL 12 IS 1-2 SI SI BP 82 EP 103 DI 10.1504/IJCIS.2016.075869 PG 22 WC Engineering, Multidisciplinary SC Engineering GA DP1BC UT WOS:000378224300005 ER PT S AU Chen, YJ Wang, K Gursoy, D Soriano, C De Carlo, F Anastasio, MA AF Chen, Yujia Wang, Kun Gursoy, Doga Soriano, Carmen De Carlo, Francesco Anastasio, Mark A. BE Kontos, D Flohr, TG Lo, JY TI Joint Reconstruction of Absorption and Refractive Properties in Propagation-Based X-ray Phase-Contrast Tomography via a Non-Linear Image Reconstruction Algorithm SO MEDICAL IMAGING 2016: PHYSICS OF MEDICAL IMAGING SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Medical Imaging - Physics of Medical Imaging CY FEB 28-MAR 02, 2016 CL San Diego, CA SP SPIE, Modus Med Devices Inc, Bruker, Poco Graphite, ImXPAD, Carestream Hlth Inc, GE Healthcare DE Phase-contrast tomography; non-linear image reconstruction; joint reconstruction; phase-wrapping ID RETRIEVAL AB Propagation-based X-ray phase-contrast tomography (XPCT) provides the opportunity to image weakly absorbing; objects and is being explored actively for a variety of important pre-clinical applications. Quantitative XPCT image reconstruction methods typically involve a phase retrieval step followed by application of an image reconstruction algorithm. Most approaches to phase retrieval require either acquiring multiple images at different object-to-detector distances or introducing simplifying assumptions, such as a single-material assumption, to linearize the imaging model. In order to overcome these limitations, a non-linear image reconstruction method has been proposed previously that jointly estimates the absorption and refractive properties of an object from XPCT projection data acquired at a single propagation distance, without the need to linearize the imaging model. However, the numerical properties of the associated non-convex optimization problem remain largely unexplored. In this study, computer simulations arc conducted to investigate the feasibility of the joint reconstruction problem in practice. We demonstrate that the joint reconstruction problem is ill-posed and sensitive to system inconsistencies. Particularly, the method can generate accurate refractive index images only if the object is thin and has no phase-wrapping in the data. However, we also observed that, for weakly absorbing objects, the refractive index images reconstructed by the joint reconstruction method are, in general, more accurate than those reconstructed using methods that simply ignore the object's absorption. C1 [Chen, Yujia; Wang, Kun; Anastasio, Mark A.] Washington Univ, Dept Biomed Engn, St Louis, MO 63130 USA. [Gursoy, Doga; Soriano, Carmen; De Carlo, Francesco] Argonne Natl Lab, Adv Photon Source, Lemont, IL 60439 USA. RP Anastasio, MA (reprint author), Washington Univ, Dept Biomed Engn, St Louis, MO 63130 USA. EM anastasio@seas.wustl.edu NR 15 TC 0 Z9 0 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0018-8 J9 PROC SPIE PY 2016 VL 9783 AR 97835H DI 10.1117/12.2217443 PG 8 WC Optics; Physics, Multidisciplinary; Radiology, Nuclear Medicine & Medical Imaging SC Optics; Physics; Radiology, Nuclear Medicine & Medical Imaging GA BE9YS UT WOS:000378352900186 ER PT S AU Espy, MA Gehring, A Belian, A Haines, T Hunter, J James, M Klasky, M Mendez, J Moir, D Sedillo, R Shurter, R Stearns, J Van Syoc, K Volegov, P AF Espy, Michelle A. Gehring, A. Belian, A. Haines, T. Hunter, J. James, M. Klasky, M. Mendez, J. Moir, D. Sedillo, R. Shurter, R. Stearns, J. Van Syoc, K. Volegov, P. BE Kontos, D Flohr, TG Lo, JY TI A wide-acceptance Compton spectrometer for spectral characterization of a medical x-ray source SO MEDICAL IMAGING 2016: PHYSICS OF MEDICAL IMAGING SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Medical Imaging - Physics of Medical Imaging CY FEB 28-MAR 02, 2016 CL San Diego, CA SP SPIE, Modus Med Devices Inc, Bruker, Poco Graphite, ImXPAD, Carestream Hlth Inc, GE Healthcare DE Spectral characterization; Bremsstrahlung spectra; Compton spectrometer AB Accurate knowledge of the x-ray spectra used in medical treatment and radiography is important for dose calculations and material decomposition analysis. Indirect measurements via transmission through materials are possible. However, such spectra are challenging to measure directly due to the high photon fluxes. One method of direct measurement is via a Compton spectrometer (CS) method. In this approach, the x-rays are converted to a much lower flux of electrons via Compton scattering on a converter foil (typically beryllium or aluminum). The electrons are then momentum selected by bending in a magnetic field. With tight angular acceptance of electrons into the magnet of similar to 1 deg, there is a linear correlation between incident photon energy and electron position recorded on an image plate. Here we present measurements of Bremsstrahlung spectrum from a medical therapy machine, a Scanditronix M22 Microtron. Spectra with energy endpoints from 6 to 20 MeV are directly measured, using a CS with a wide energy range from 0.5 to 20 MeV. We discuss the sensitivity of the device and the effects of converter material and collimation on the accuracy of the reconstructed spectra. Approaches toward improving the sensitivity, including the use of coded apertures, and potential future applications to characterization of spectra are also discussed. C1 [Espy, Michelle A.; Gehring, A.; Belian, A.; Haines, T.; Hunter, J.; James, M.; Klasky, M.; Mendez, J.; Moir, D.; Sedillo, R.; Shurter, R.; Stearns, J.; Van Syoc, K.; Volegov, P.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Espy, MA (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM espy@lanl.gov NR 15 TC 1 Z9 1 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0018-8 J9 PROC SPIE PY 2016 VL 9783 AR 97834V DI 10.1117/12.2216269 PG 11 WC Optics; Physics, Multidisciplinary; Radiology, Nuclear Medicine & Medical Imaging SC Optics; Physics; Radiology, Nuclear Medicine & Medical Imaging GA BE9YS UT WOS:000378352900167 ER PT S AU Freeman, MS Allison, J Espinoza, C Goett, JJ Hogan, G Hollander, B Kwiatkowski, K Lopez, J Mariam, F Martinez, M Medina, J Medina, P Merrill, FE Morley, D Morris, C Murray, M Nedrow, P Saunders, A Schurman, T Sisneros, T Tainter, A Trouw, F Tupa, D Tybo, J Wilde, C AF Freeman, Matthew S. Allison, Jason Espinoza, Camilo Goett, John Jerome, III Hogan, Gary Hollander, Brian Kwiatkowski, Kris Lopez, Julian Mariam, Fesseha Martinez, Michael Medina, Jason Medina, Patrick Merrill, Frank E. Morley, Deborah Morris, Chris Murray, Matthew Nedrow, Paul Saunders, Alexander Schurman, Tamsen Sisneros, Thomas Tainter, Amy Trouw, Frans Tupa, Dale Tybo, Josh Wilde, Carl BE Kontos, D Flohr, TG Lo, JY TI 800-MeV magnetic-focused flash proton radiography for high-contrast imaging of low-density biologically-relevant targets using an inverse-scatter collimator SO MEDICAL IMAGING 2016: PHYSICS OF MEDICAL IMAGING SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Medical Imaging - Physics of Medical Imaging CY FEB 28-MAR 02, 2016 CL San Diego, CA SP SPIE, Modus Med Devices Inc, Bruker, Poco Graphite, ImXPAD, Carestream Hlth Inc, GE Healthcare DE proton radiography; magnetic lens; inverse-scatter collimator; proton beam therapy ID THERAPY; METALS; BEAMS AB Proton radiography shows great promise as a tool to guide proton beam therapy (PBT) in real time. Here, we demonstrate two ways in which the technology may progress towards that goal. Firstly, with a proton beam that is 800 MeV in energy, target tissue receives a dose of radiation with very tight lateral constraint. This could present a benefit over the traditional treatment energies of 200 MeV, where up to 1 cm of lateral tissue receives scattered radiation at the target. At 800 MeV, the beam travels completely through the object with minimal deflection, thus constraining lateral dose to a smaller area. The second novelty of this system is the utilization of magnetic quadrupole refocusing lenses that mitigate the blur caused by multiple Coulomb scattering within an object, enabling high resolution imaging of thick objects, such as the human body. This system is demonstrated on ex vivo salamander and zebrafish specimens, as well as on a realistic hand phantom. The resulting images provide contrast sufficient to visualize thin tissue, as well as fine detail within the target volumes, and the ability to measure small changes in density. Such a system, combined with PBT, would enable the delivery of a highly specific dose of radiation that is monitored and guided in real time. C1 [Freeman, Matthew S.; Allison, Jason; Espinoza, Camilo; Goett, John Jerome, III; Hogan, Gary; Hollander, Brian; Kwiatkowski, Kris; Lopez, Julian; Mariam, Fesseha; Martinez, Michael; Medina, Jason; Medina, Patrick; Merrill, Frank E.; Morley, Deborah; Morris, Chris; Murray, Matthew; Nedrow, Paul; Saunders, Alexander; Schurman, Tamsen; Sisneros, Thomas; Tainter, Amy; Trouw, Frans; Tupa, Dale; Tybo, Josh; Wilde, Carl] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Freeman, MS (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. OI Hollander, Brian/0000-0003-1836-2424; Morris, Christopher/0000-0003-2141-0255; Tupa, Dale/0000-0002-6265-5016; Merrill, Frank/0000-0003-0603-735X NR 13 TC 0 Z9 0 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0018-8 J9 PROC SPIE PY 2016 VL 9783 AR 97831X DI 10.1117/12.2216862 PG 11 WC Optics; Physics, Multidisciplinary; Radiology, Nuclear Medicine & Medical Imaging SC Optics; Physics; Radiology, Nuclear Medicine & Medical Imaging GA BE9YS UT WOS:000378352900066 ER PT S AU Huang, LJ Shin, J Chen, T Lin, YZ Gao, K Intrator, M Hanson, K AF Huang, Lianjie Shin, Junseob Chen, Ting Lin, Youzuo Gao, Kai Intrator, Miranda Hanson, Kenneth BE Kontos, D Flohr, TG Lo, JY TI Breast ultrasound tomography with two parallel transducer arrays SO MEDICAL IMAGING 2016: PHYSICS OF MEDICAL IMAGING SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Medical Imaging - Physics of Medical Imaging CY FEB 28-MAR 02, 2016 CL San Diego, CA SP SPIE, Modus Med Devices Inc, Bruker, Poco Graphite, ImXPAD, Carestream Hlth Inc, GE Healthcare DE Breast cancer; reflection; sound speed; synthetic-aperture ultrasound; transmission; ultrasound attenuation; ultrasound imaging; ultrasound tomography ID DATA-ACQUISITION; APERTURE; TRANSMISSION; DIFFRACTION; MAMMOGRAPHY; DENSITY; SYSTEM AB Breast ultrasound tomography is an emerging imaging modality to reconstruct the sound speed, density, and ultrasound attenuation of the breast in addition to ultrasound reflection/beamforming images for breast cancer detection and characterization. We recently designed and manufactured a new synthetic-aperture breast ultrasound tomography prototype with two parallel transducer arrays consisting of a total of 768 transducer elements. The transducer arrays are translated vertically to scan the breast in a warm water tank from the chest wall/axillary region to the nipple region to acquire ultrasound transmission and reflection data for whole-breast ultrasound tomography imaging. The distance of these two ultrasound transducer arrays is adjustable for scanning breasts with different sizes. We use our breast ultrasound tomography prototype to acquire phantom and in vivo patient ultrasound data to study its feasibility for breast imaging. We apply our recently developed ultrasound imaging and tomography algorithms to ultrasound data acquired using our breast ultrasound tomography system. Our in vivo patient imaging results demonstrate that our breast ultrasound tomography can detect breast lesions shown on clinical ultrasound and mammographic images. C1 [Huang, Lianjie; Shin, Junseob; Chen, Ting; Lin, Youzuo; Gao, Kai; Intrator, Miranda; Hanson, Kenneth] Los Alamos Natl Lab, MS D452, Los Alamos, NM 87545 USA. RP Huang, LJ (reprint author), Los Alamos Natl Lab, MS D452, Los Alamos, NM 87545 USA. EM ljh@lanl.gov OI Chen, Ting/0000-0002-9599-871X NR 61 TC 0 Z9 0 U1 1 U2 3 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0018-8 J9 PROC SPIE PY 2016 VL 9783 AR 97830C DI 10.1117/12.2216531 PG 12 WC Optics; Physics, Multidisciplinary; Radiology, Nuclear Medicine & Medical Imaging SC Optics; Physics; Radiology, Nuclear Medicine & Medical Imaging GA BE9YS UT WOS:000378352900011 ER PT S AU Lin, YZ Huang, LJ AF Lin, Youzuo Huang, Lianjie BE Kontos, D Flohr, TG Lo, JY TI Ultrasound waveform tomography with the second-order total-generalized-variation regularization SO MEDICAL IMAGING 2016: PHYSICS OF MEDICAL IMAGING SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Medical Imaging - Physics of Medical Imaging CY FEB 28-MAR 02, 2016 CL San Diego, CA SP SPIE, Modus Med Devices Inc, Bruker, Poco Graphite, ImXPAD, Carestream Hlth Inc, GE Healthcare DE Breast tumor; sound speed; total-generalized-variation regularization; ultrasound reflection; ultrasound transmission; ultrasound waveform tomography ID IMAGE-RESTORATION; ALGORITHM AB Ultrasound waveform tomography with the total-variation regularization could improve reconstructions of tumor margins, but the reconstructions usually contain unwanted blocky artifacts. We develop a new ultrasound waveform tomography method with a second-order total-generalized-variation regularization scheme to improve tomographic reconstructions of breast tumors and remove blocky artifacts in reconstruction results. We validate our new method using numerical phantom data and real phantom data acquired using our synthetic-aperture breast ultrasound tomography system with two parallel transducer arrays. Compared to reconstructions of ultrasound waveform tomography with modified total variation regularization, our new ultrasound waveform tomography yields accurate sound-speed reconstruction results with significantly reduced artifacts. C1 [Lin, Youzuo; Huang, Lianjie] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Lin, YZ (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. NR 17 TC 0 Z9 0 U1 0 U2 1 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0018-8 J9 PROC SPIE PY 2016 VL 9783 AR 978356 DI 10.1117/12.2216422 PG 7 WC Optics; Physics, Multidisciplinary; Radiology, Nuclear Medicine & Medical Imaging SC Optics; Physics; Radiology, Nuclear Medicine & Medical Imaging GA BE9YS UT WOS:000378352900176 ER PT S AU Michael, S Chow, WW Schneider, HC AF Michael, Stephan Chow, Weng W. Schneider, Hans Christian BE Belyanin, AA Smowton, PM TI Quantum dots as active material for quantum cascade lasers: Comparison to quantum wells SO NOVEL IN-PLANE SEMICONDUCTOR LASERS XV SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Novel In-Plane Semiconductor Lasers XV CY FEB 15-18, 2016 CL San Francisco, CA SP SPIE DE Semiconductor Laser; Quantum Dots; Quantum Cascade Laser ID INFRARED PHOTODETECTORS; ROOM-TEMPERATURE; MU-M; THRESHOLD; DIODE AB We review a microscopic laser theory for quantum dots as active material for quantum cascade lasers, in which carrier collisions are treated at the level of quantum kinetic equations. The computed characteristics of such a. quantum-clot active material are compared to a state-of-the-art quantum-well quantum cascade laser. We find that the current requirement to achieve a. comparable gain-length product is reduced compared to that of the quantum-well quantum cascade laser. C1 [Michael, Stephan; Schneider, Hans Christian] Univ Kaiserslautern, Dept Phys, POB 3049, D-67653 Kaiserslautern, Germany. [Michael, Stephan; Schneider, Hans Christian] Univ Kaiserslautern, Res Ctr OPTIMAS, POB 3049, D-67653 Kaiserslautern, Germany. [Chow, Weng W.] Sandia Natl Labs, Semicond Mat & Device Sci Dept, POB 5800, Albuquerque, NM 87185 USA. RP Michael, S (reprint author), Univ Kaiserslautern, Dept Phys, POB 3049, D-67653 Kaiserslautern, Germany.; Michael, S (reprint author), Univ Kaiserslautern, Res Ctr OPTIMAS, POB 3049, D-67653 Kaiserslautern, Germany. RI Schneider, Hans Christian/B-9450-2009 OI Schneider, Hans Christian/0000-0001-7656-4919 NR 24 TC 1 Z9 1 U1 2 U2 2 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0002-7 J9 PROC SPIE PY 2016 VL 9767 AR 97671E DI 10.1117/12.2213324 PG 6 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BE9WJ UT WOS:000378312100025 ER PT J AU Strydom, G Epiney, AS Alfonsi, A Rabiti, C AF Strydom, G. Epiney, A. S. Alfonsi, A. Rabiti, C. TI Comparison of the PHISICS/RELAP5-3D Ring and Block Model Results for Phase I of the OECD/NEA MHTGR-350 Benchmark SO NUCLEAR TECHNOLOGY LA English DT Article DE HTGR; RELAP5-3D; PHISICS AB The Parallel and Highly Innovative Simulation for INL Code System (PHISICS) has been under development at Idaho National Laboratory since 2010. It consists of several modules providing improved coupled core simulation capability: INSTANT (Intelligent Nodal and Semi-structured Treatment for Advanced Neutron Transport) (three-dimensional nodal transport core calculations); MRTAU (Multi-Reactor Transmutation Analysis Utility) (depletion and decay heat generation); and modules performing criticality searches, fuel shuffling, and generalized perturbation. Coupling of the PHISICS code suite to the thermal-hydraulic system code RELAP5-3D was finalized in 2013, and as part of the verification and validation effort, the first phase of the Organisation for Economic Co-operation and Development/Nuclear Energy Agency (OECD/NEA) MHTGR-350 benchmark has now been completed. The theoretical basis and latest development status of the coupled PHISICS/RELAP5-3D tool are described in more detail in a concurrent paper. This paper provides an overview of the OECD/NEA MHTGR-350 benchmark and presents the results of exercises 2 and 3 defined for phase I. Exercise 2 required the modeling of a stand-alone thermal fluids solution at the end of equilibrium cycle for the Modular High Temperature Gas-Cooled Reactor (MHTGR). The RELAP5-3D results of four subcases are discussed, consisting of various combinations of coolant bypass flows and material thermophysical properties. Exercise 3 required a coupled neutronics and thermal fluids solution, and the PHISICS/RELAP5-3D code suite was used to calculate the results of two subcases. The main focus of this paper is a comparison of results obtained with the traditional RELAP5-3D "ring" model approach against a much more detailed model that includes kinetics feedback on individual "block" level and thermal feedbacks on a triangular submesh. The higher fidelity that can be obtained by this block model is illustrated with comparison results on the temperature, power density, and flux distributions. It is shown that the ring model leads to significantly lower fuel temperatures (up to 10%) when compared with the higher-fidelity block model and that the additional model development and run-time efforts are worth the gains obtained in the improved spatial temperature and flux distributions. C1 [Strydom, G.; Epiney, A. S.; Alfonsi, A.; Rabiti, C.] Idaho Natl Lab, Nucl Sci & Technol Div, 2525 North Fremont Ave, Idaho Falls, ID 83415 USA. RP Strydom, G (reprint author), Idaho Natl Lab, Nucl Sci & Technol Div, 2525 North Fremont Ave, Idaho Falls, ID 83415 USA. EM gerhard.strydom@inl.gov RI Strydom, Gerhard/B-4865-2017 OI Strydom, Gerhard/0000-0002-5712-8553 NR 15 TC 0 Z9 0 U1 0 U2 1 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5450 EI 1943-7471 J9 NUCL TECHNOL JI Nucl. Technol. PD JAN PY 2016 VL 193 IS 1 SI SI BP 15 EP 35 DI 10.13182/NT14-146 PG 21 WC Nuclear Science & Technology SC Nuclear Science & Technology GA DP0GG UT WOS:000378166600003 ER PT J AU Mandelli, D Smith, C Riley, T Nielsen, J Alfonsi, A Cogliati, J Rabiti, C Schroeder, J AF Mandelli, D. Smith, C. Riley, T. Nielsen, J. Alfonsi, A. Cogliati, J. Rabiti, C. Schroeder, J. TI BWR Station Blackout: A RISMC Analysis Using RAVEN and RELAP5-3D SO NUCLEAR TECHNOLOGY LA English DT Article DE Dynamic PRA; safety margin; station blackout AB The existing fleet of nuclear power plants is in the process of having its lifetime extended and having the power generated from these plants increased via power uprates and improved operations. In order to evaluate the impact of these factors on the safety of the plant, the Risk-Informed Safety Margin Characterization (RISMC) pathway aims to provide insights to decision makers through a series of simulations of the plant dynamics for different initial conditions and accident scenarios. This paper presents a case study in order to show the capabilities of the RISMC methodology to assess the impact of power uprate of a boiling water reactor system during a station blackout accident scenario. We employ a system simulator code, RELAP5-3D, coupled with RAVEN, which performs the stochastic analysis. Our analysis is performed by (a) sampling values from a set of parameters from the uncertainty space of interest, (b) simulating the system behavior for that specific set of parameter values, and (c) analyzing the outcomes from the set of simulation runs. C1 [Mandelli, D.; Smith, C.; Riley, T.; Nielsen, J.; Alfonsi, A.; Cogliati, J.; Rabiti, C.; Schroeder, J.] Idaho Natl Lab, 2525 North Fremont Ave, Idaho Falls, ID 83415 USA. RP Mandelli, D (reprint author), Idaho Natl Lab, 2525 North Fremont Ave, Idaho Falls, ID 83415 USA. EM diego.mandelli@inl.gov OI Alfonsi, Andrea/0000-0003-2866-4346 NR 32 TC 0 Z9 0 U1 0 U2 0 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5450 EI 1943-7471 J9 NUCL TECHNOL JI Nucl. Technol. PD JAN PY 2016 VL 193 IS 1 SI SI BP 161 EP 174 DI 10.13182/NT14-142 PG 14 WC Nuclear Science & Technology SC Nuclear Science & Technology GA DP0GG UT WOS:000378166600009 ER PT J AU Balestra, P Parisi, C Alfonsi, A Rabiti, C AF Balestra, P. Parisi, C. Alfonsi, A. Rabiti, C. TI Simulation of AER-DYN-002 and AER-DYN-003 Control Rod Ejection Benchmarks by RELAP5-3D/PHISICS Coupled Codes SO NUCLEAR TECHNOLOGY LA English DT Article DE RELAP5-3D/PHISICS coupling; control rod ejection; AER-DYN-002; AER-DYN-003 AB ENEA "Casaccia" Research Center is collaborating with Idaho National Laboratory performing activities devoted to the validation of the Parallel and Highly Innovative Simulation for INL Code System (PHISICS) neutron simulation code. In such framework, the AER-DYN-002 and AER-DYN-003 control rod (CR) ejection benchmarks were used to validate the coupled codes RELAP5-3D/PHISICS. The AER-DYN-002 benchmark provides a test case of a CR ejection accident in a VVER-440 at hot-zero-power and end-of-cycle conditions assuming an adiabatic fuel and taking into account only the fuel temperature feedback. The AER-DYN-003 benchmark is based on the same problem; however, the moderator density feedback and the coolant heat removal are also considered. A RELAP5-3D core channel-by-channel, thermal-hydraulic nodalization was developed and coupled, first with the RELAP5-3D internal neutronic routine NESTLE and then with the PHISICS code. Analysis of the AER-DYN-002 results shows that the steady-state solutions are in good agreement with the other participants' average solution, while some differences are shown in the transient simulations. In the AER-DYN-003 benchmark, however, both steady-state and transient results are in good agreement with the average solution. C1 [Balestra, P.; Parisi, C.] Casaccia Res Ctr, ENEA, UTFISST SIMING Lab, Rome, Italy. [Alfonsi, A.; Rabiti, C.] Idaho Natl Lab, Idaho Falls, ID USA. RP Balestra, P (reprint author), Casaccia Res Ctr, ENEA, UTFISST SIMING Lab, Rome, Italy. EM paolo.balestra@enea.it OI BALESTRA, PAOLO/0000-0002-1983-7201 NR 11 TC 0 Z9 0 U1 3 U2 3 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5450 EI 1943-7471 J9 NUCL TECHNOL JI Nucl. Technol. PD JAN PY 2016 VL 193 IS 1 SI SI BP 175 EP 182 DI 10.13182/NT14-138 PG 8 WC Nuclear Science & Technology SC Nuclear Science & Technology GA DP0GG UT WOS:000378166600010 ER PT J AU Forsmann, JH AF Forsmann, J. Hope TI RELAP5-3D User Tools SO NUCLEAR TECHNOLOGY LA English DT Article DE RELAP5-3D; RGUI; Pygmalion AB To support the functionality of RELAP5-3D for best-estimate reactor simulation code, a variety of utility programs were developed at Idaho National Laboratory. Conversion and upgrades of RELAP5-3D to FORTRAN 95 required the upgrades of these utility programs as well. Pygmalion (Pygi) and the RELAP5-3D Graphical User Interface (RGUI) are two of the utility programs that were upgraded and enhanced. Pygi creates a copy of a RELAP5-3D input file with updated initial condition information. From the restart/plot file of the RELAP5-3D run of an input deck, Pygi obtains the final conditions for each component. It creates a new input file that replaces the original input file values with updated conditions. This provides an accurate and efficient means of creating new input decks with steady-state input conditions. RGUI is an alternative to the command line interface for performing RELAP5-3D-related work. RGUI provides single-interface access to other RELAP5-3D tools such as Pygi. It is highly configurable, allowing the user to customize the environment. The interface runs on both Linux and Windows. This suite of utility programs is continually being enhanced to provide better support for RELAP5-3D users. This technical note provides details of Pygi and RGUI functionality. Future plans for enhancements are also included. C1 [Forsmann, J. Hope] Idaho Natl Lab, Dev Team RELAP5 3D, 2525 Fremont Ave, Idaho Falls, ID 83402 USA. RP Forsmann, JH (reprint author), Idaho Natl Lab, Dev Team RELAP5 3D, 2525 Fremont Ave, Idaho Falls, ID 83402 USA. EM Hope.forsmann@inl.gov NR 9 TC 0 Z9 0 U1 1 U2 1 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5450 EI 1943-7471 J9 NUCL TECHNOL JI Nucl. Technol. PD JAN PY 2016 VL 193 IS 1 SI SI BP 213 EP 217 DI 10.13182/NT14-141 PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA DP0GG UT WOS:000378166600013 ER PT S AU Levenson, RM Harmany, Z Demos, SG Fereidouni, F AF Levenson, Richard M. Harmany, Zachary Demos, Stavros G. Fereidouni, Farzad BE Alfano, RR Demos, SG TI Slide-free histology via MUSE: UV surface excitation microscopy for imaging unsectioned tissue (Conference Presentation) SO OPTICAL BIOPSY XIV: TOWARD REAL-TIME SPECTROSCOPIC IMAGING AND DIAGNOSIS SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Optical Biopsy XIV - Toward Real-Time Spectroscopic Imaging and Diagnosis CY FEB 15-17, 2016 CL San Francisco, CA SP SPIE C1 [Levenson, Richard M.; Harmany, Zachary; Fereidouni, Farzad] Univ Calif Davis, Davis, CA 95616 USA. [Demos, Stavros G.] Lawrence Livermore Natl Lab, Livermore, CA USA. RP Levenson, RM (reprint author), Univ Calif Davis, Davis, CA 95616 USA. NR 0 TC 0 Z9 0 U1 1 U2 1 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-62841-937-5 J9 PROC SPIE PY 2016 VL 9703 AR 97030J DI 10.1117/12.2219407 PG 1 WC Optics; Radiology, Nuclear Medicine & Medical Imaging SC Optics; Radiology, Nuclear Medicine & Medical Imaging GA BE9UY UT WOS:000378218400017 ER PT S AU Chong, XY Kim, KJ Li, E Zhang, YJ Ohodnicki, PR Chang, CH Wang, AX AF Chong, Xinyuan Kim, Ki-Joong Li, Erwen Zhang, Yujing Ohodnicki, Paul R. Chang, Chih-Hung Wang, Alan X. BE Gannot, I TI Ultra-Sensitive Near-Infrared Fiber-Optic Gas Sensors Enhanced by Metal-Organic Frameworks SO OPTICAL FIBERS AND SENSORS FOR MEDICAL DIAGNOSTICS AND TREATMENT APPLICATIONS XVI SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Optical Fibers and Sensors for Medical Diagnostics and Treatment Applications XVI CY FEB 13-14, 2016 CL San Francisco, CA SP SPIE DE Gas sensing; Near-infrared; Metal-organic framework ID HYDROGEN STORAGE; DRUG-DELIVERY; SEPARATION; SUBSTRATE; CATALYSIS; CAPTURE; SITES AB We demonstrate ultra-sensitive near-infrared (NIR) fiber-optic gas sensors enhanced by metal-organic framework (MOF) Cu-BTC (BTC=benzene-1,3,5- tricarboxylate), which is coated on a single-mode optical fiber. For the first time, we obtained high-resolution NIR spectroscopy of CO2 adsorbed in MOF without seeing any rotational side band. Real-time measurement showed different response time depending on the concentration of CO2, which is attributed to the complex adsorption and desorption mechanism of CO2 in Cu-BTC. The lowest detection limit of CO2 we achieved is 20 ppm with only 5-cm long Cu-BTC film. C1 [Chong, Xinyuan; Li, Erwen; Wang, Alan X.] Oregon State Univ, Sch Elect Engn & Comp Sci, Corvallis, OR 97331 USA. [Kim, Ki-Joong; Zhang, Yujing; Chang, Chih-Hung] Oregon State Univ, Sch Chem Biol & Environm Engn, Corvallis, OR 97331 USA. [Ohodnicki, Paul R.] United States Dept Energy, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. RP Chong, XY (reprint author), Oregon State Univ, Sch Elect Engn & Comp Sci, Corvallis, OR 97331 USA. NR 36 TC 1 Z9 1 U1 12 U2 14 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-62841-936-8 J9 PROC SPIE PY 2016 VL 9702 AR 970207 DI 10.1117/12.2214021 PG 7 WC Remote Sensing; Optics; Radiology, Nuclear Medicine & Medical Imaging SC Remote Sensing; Optics; Radiology, Nuclear Medicine & Medical Imaging GA BE9RZ UT WOS:000378117400006 ER PT S AU Nawn, CD Souhan, BE Carter, R Kneapler, C Fell, N Ye, JY AF Nawn, Corinne D. Souhan, Brian E. Carter, Robert, III Kneapler, Caitlin Fell, Nicholas Ye, Jing Yong BE Gannot, I TI Spectral characterization of tracheal and esophageal tissues using a hyperspectral camera and fiber optic sensors SO OPTICAL FIBERS AND SENSORS FOR MEDICAL DIAGNOSTICS AND TREATMENT APPLICATIONS XVI SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Optical Fibers and Sensors for Medical Diagnostics and Treatment Applications XVI CY FEB 13-14, 2016 CL San Francisco, CA SP SPIE DE Spectral characterization; tracheal tissue; hyperspectral camera; fiber optics; intubation; esophageal tissue; airway management ID INTUBATION AB During emergency medical situations where the patient has an obstructed airway or necessitates respiratory support, endotracheal intubation (ETI) is the medical technique of placing a tube into the trachea in order to facilitate adequate ventilation of the lungs. In particular, the anatomical, visual and time-sensitive challenges presented in these scenarios, such as in trauma, require a skilled provider in order to successfully place the tube into the trachea. Complications during ETI such as repeated attempts, failed intubation or accidental intubation of the esophagus can lead to severe consequences or ultimately death. Consequently, a need exists for a feedback mechanism to aid providers in performing successful ETI. To investigate potential characteristics to exploit as a feedback mechanism, our study examined the spectral properties of the trachea tissue to determine whether a unique spectral profile exists. In this work, hyperspectral cameras and fiber optic sensors were used to capture and analyze the reflectance profiles of tracheal and esophageal tissues illuminated with UV and white light. Our results show consistent and specific spectral characteristics of the trachea, providing foundational support for using spectral properties to detect features of the trachea. C1 [Nawn, Corinne D.; Carter, Robert, III] US Army, Inst Surg Res, 3698 Chambers Pass, Ft Sam Houston, TX 78234 USA. [Nawn, Corinne D.] Oak Ridge Inst Sci & Educ, 4692 Millennium Dr,Suite 101, Belcamp, MD 21017 USA. [Souhan, Brian E.; Kneapler, Caitlin; Fell, Nicholas] US Mil Acad, 606 Thayer Rd, West Point, NY 10996 USA. [Nawn, Corinne D.; Ye, Jing Yong] Univ Texas San Antonio, One UTSA Circle, San Antonio, TX 78249 USA. RP Nawn, CD (reprint author), US Army, Inst Surg Res, 3698 Chambers Pass, Ft Sam Houston, TX 78234 USA.; Nawn, CD (reprint author), Oak Ridge Inst Sci & Educ, 4692 Millennium Dr,Suite 101, Belcamp, MD 21017 USA.; Nawn, CD (reprint author), Univ Texas San Antonio, One UTSA Circle, San Antonio, TX 78249 USA. NR 7 TC 0 Z9 0 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-62841-936-8 J9 PROC SPIE PY 2016 VL 9702 AR 970212 DI 10.1117/12.2211406 PG 7 WC Remote Sensing; Optics; Radiology, Nuclear Medicine & Medical Imaging SC Remote Sensing; Optics; Radiology, Nuclear Medicine & Medical Imaging GA BE9RZ UT WOS:000378117400033 ER PT S AU Muckley, ES Nelson, AJ Jacobs, CB Ivanov, IN AF Muckley, Eric S. Nelson, Anthony J. Jacobs, Christopher B. Ivanov, Ilia N. BE Tabor, CE Kajzar, F Kaino, T Koike, Y TI Effect of UV irradiation on adsorption/desorption of oxygen and water on carbon nanotubes SO ORGANIC PHOTONIC MATERIALS AND DEVICES XVIII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Organic Photonic Materials and Devices XVIII CY FEB 15-17, 2016 CL San Francisco, CA SP SPIE ID C-60 FILMS; THIN-FILMS; GRAPHENE; ADSORPTION; PHOTODESORPTION; MOLECULES; BUNDLES; SENSOR AB Carbon nanotube (CNT) films composed of semiconducting single wall nanotubes (s-SWNTs), metallic single wall nanotubes (m-SWNTs), and multiwall nanotubes (MWNTs) were exposed to O-2 and H2O vapor in the dark and under UV irradiation. Changes in the film conductivity and mass were measured in situ. We find that UV irradiation increases the resistive response of CNT films to O-2 and H2O by more than an order of magnitude. In m-SWNT and MWNT films, UV irradiation changes the sign of the resistive response to O-2 and H2O by generating free charge carriers. S-SWNTs show the largest UV-induced resistive response and exhibit weakening of van der Waals interactions with the QCM crystal when exposed to gas/vapor. C1 [Muckley, Eric S.; Jacobs, Christopher B.; Ivanov, Ilia N.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Muckley, Eric S.] Univ Tennessee, Bredesen Ctr Energy Sci & Engn, Knoxville, TN 37996 USA. [Nelson, Anthony J.] Virginia Tech, Dept Engn Mech, Blacksburg, VA 24061 USA. RP Muckley, ES (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.; Muckley, ES (reprint author), Univ Tennessee, Bredesen Ctr Energy Sci & Engn, Knoxville, TN 37996 USA. EM muckleyes@ornl.gov; ivanovin@ornl.gov RI ivanov, ilia/D-3402-2015; OI ivanov, ilia/0000-0002-6726-2502; Jacobs, Christopher/0000-0001-7906-6368; Muckley, Eric/0000-0001-7114-5424 NR 35 TC 0 Z9 0 U1 3 U2 5 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-62841-980-1 J9 PROC SPIE PY 2016 VL 9745 AR 97451K DI 10.1117/12.2214462 PG 9 WC Optics; Physics, Applied SC Optics; Physics GA BF0AY UT WOS:000378435500018 ER PT J AU Theodosopoulos, GV Hurley, CM Mays, JW Sakellariou, G Baskaran, D AF Theodosopoulos, George V. Hurley, Christopher M. Mays, Jimmy W. Sakellariou, Georgios Baskaran, Durairaj TI Trifunctional organolithium initiator for living anionic polymerization in hydrocarbon solvents in the absence of polar additives SO POLYMER CHEMISTRY LA English DT Article ID DILUTE-SOLUTION BEHAVIOR; DILITHIUM INITIATORS; STAR POLYMERS; BRANCH-POINTS; 1,1-DIPHENYLETHYLENE; POLYSTYRENES; COPOLYMERS; ARCHITECTURES; CENTIPEDES; MONOMERS AB A novel hydrocarbon-soluble trifunctional organolithium initiator, with no polar-additive requirements, has been synthesized for use in anionic polymerization. The complete synthesis of the unsaturated tri-diphenylethylene compound, 4,4,4-(ethane-1,1,1-triyl)tris(((3-(1-phenylvinyl)benzyl)oxy)benzene) (I), is described and the efficiency of the new initiator is evaluated using H-1 NMR and Nano-assisted Laser Desorption/lonization Time-of-Flight Mass Spectrometry (NALDI-TOF MS). Activation of precursor I, was performed in situ using stoichiometric amounts of sec-BuLi in benzene. Three-arm polystyrene and poly-isoprene stars with narrow molecular weight distributions were obtained in the case of relatively high total anion concentration, [sec-BuLi](0) > 3.8 x 10(-3) mol L-1 (3 x [I](0)). At low total anion concentrations, uncontrolled molecular weight and broad/bimodal distributions were obtained, plausibly attributed to the presence of partially solvated aggregation dynamics complicating the propagation. The 'living' nature of the polymerization was confirmed by the sequential polymerization of styrene, and isoprene. The viscometric branching factor g' values of the final branched polymers were measured and compared to g' values of three-arm stars reported in the literature. C1 [Theodosopoulos, George V.; Sakellariou, Georgios] Univ Athens, Dept Chem, Athens 15771, Greece. [Mays, Jimmy W.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Hurley, Christopher M.; Mays, Jimmy W.; Baskaran, Durairaj] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Baskaran, Durairaj] EMD Performance Mat USA Corp, Branchburg, NJ 08876 USA. RP Sakellariou, G (reprint author), Univ Athens, Dept Chem, Athens 15771, Greece.; Baskaran, D (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.; Baskaran, D (reprint author), EMD Performance Mat USA Corp, Branchburg, NJ 08876 USA. EM gsakellariou@chem.uoa.gr; durairaj.baskaran@emdgroup.com FU U. S. Army Research Office [W911NF-10-1-0297]; Center for Nanophase Materials Sciences - Oak Ridge National Laboratory by the U. S. Department of Energy FX G. V. T. would like to thank Drs Theodoris C. Vasilakopoulos and Sachin Bobade for their helpful comments. D. B. and J. M. acknowledge a grant from the U. S. Army Research Office (W911NF-10-1-0297). A portion of this work was supported by a user project at the Center for Nanophase Materials Sciences supported at Oak Ridge National Laboratory by the U. S. Department of Energy. NR 42 TC 1 Z9 1 U1 3 U2 10 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1759-9954 EI 1759-9962 J9 POLYM CHEM-UK JI Polym. Chem. PY 2016 VL 7 IS 24 BP 4090 EP 4099 DI 10.1039/c6py00720a PG 10 WC Polymer Science SC Polymer Science GA DP1ST UT WOS:000378270400016 ER PT J AU Van Zeeland, R Li, XL Huang, WY Stanley, LM AF Van Zeeland, Ryan Li, Xinle Huang, Wenyu Stanley, Levi M. TI MOF-253-Pd(OAc)(2): a recyclable MOF for transition-metal catalysis in water SO RSC ADVANCES LA English DT Article ID ORGANIC FRAMEWORKS; ARYLBORONIC ACIDS; HIGHLY EFFICIENT; CONJUGATE ADDITION; COUPLING REACTIONS; AQUEOUS-MEDIA; PALLADIUM; OXIDATION; TRANSFORMATIONS; COMPLEX AB We report palladium(II)-functionalized MOF-253 (MOF-253-Pd(OAc)(2)) as a recyclable catalyst to form all-carbon quaternary centers via conjugate additions of arylboronic acids to beta,beta-disubstituted enones in aqueous media. We demonstrate MOF-253-Pd(OAc)(2) can be reused 8 times to form ketone products in yields above 75% whilemaintaining its crystallinity. Additions of a range of stereoelectronically diverse arylboronic acids to a variety of b, b-disubstituted enones catalyzed by MOF-253-Pd(OAc)(2) occur in modest-to-high yields (34-95%). C1 [Van Zeeland, Ryan; Li, Xinle; Huang, Wenyu; Stanley, Levi M.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. [Li, Xinle; Huang, Wenyu] US DOE, Ames Lab, Ames, IA 50011 USA. RP Huang, WY; Stanley, LM (reprint author), Iowa State Univ, Dept Chem, Ames, IA 50011 USA.; Huang, WY (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA. EM whuang@iastate.edu; lstanley@iastate.edu RI Huang, Wenyu/L-3784-2014 OI Huang, Wenyu/0000-0003-2327-7259 FU Iowa State University; Iowa State University Center for Catalysis; Ames Laboratory; U.S. Department of Energy [DE-AC02-07CH11358] FX We thank Iowa State University, the Iowa State University Center for Catalysis, and the Ames Laboratory for supporting this work. The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under contract number DE-AC02-07CH11358. We thank Professor Gordon J. Miller (Iowa State University) for use of PXRD instrumentation in his group. NR 47 TC 1 Z9 1 U1 11 U2 23 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 2016 VL 6 IS 61 BP 56330 EP 56334 DI 10.1039/c6ra12746k PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA DP1UR UT WOS:000378275400079 ER PT S AU Hobbs, BF Xu, Q Kasina, S Park, SW Ouyang, J Ho, JL Donohoo-Vallett, PE AF Hobbs, Benjamin F. Xu, Qingyu Kasina, Saamrat Park, Sang Woo Ouyang, Jasmine Ho, Jonathan L. Donohoo-Vallett, Pcarl E. BE Bui, TX Sprague, RH TI What is the Benefit of Including Uncertainty in Transmission Planning? A WECC Case Study SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network ID EXPANSION; MODEL; MARKET AB The electricity industry has undergone a series of radical economic, policy, and technology changes over the past several decades. More changes are to come, to be sure, but their nature and magnitude is highly uncertain. Such changes in market fundamentals profoundly impact the economic value of transmission. This paper quantifies the economic value of stochastic programming for transmission planning over a multidecadal time horizon, considering how generation investment reacts to network reinforcements and how the grid can be adapted later on as circumstances change. The economic value is the difference between the probability-weighted present worth of cost of (1) a stochastic model that chooses first-stage (through 2024) lines to minimize that cost and (2) a stochastic model whose 2024 lines are constrained to be those that were chosen by a suboptimal process, such as deterministic decision making. Even considering a small number of scenarios can drastically improve solutions. C1 [Hobbs, Benjamin F.; Xu, Qingyu; Kasina, Saamrat; Park, Sang Woo; Ouyang, Jasmine] Johns Hopkins Univ, Baltimore, MD 21218 USA. [Ho, Jonathan L.] Natl Renewable Energy Lab, Golden, CO USA. [Donohoo-Vallett, Pcarl E.] Brattle Grp, Cambridge, MA USA. RP Hobbs, BF (reprint author), Johns Hopkins Univ, Baltimore, MD 21218 USA. EM bhobbs@jhu.edu; Jonathan.Ho@nrel.gov; Pearl.Donohoo-Vallett@brattle.com NR 21 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 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 BP 2364 EP 2371 DI 10.1109/HICSS.2016.295 PG 8 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358202056 ER PT S AU Liu, GD Ceylan, O Xiao, BL Starke, M Ollis, B King, D Irminger, P Tomsovic, K AF Liu, Guodong Ceylan, Oguzhan Xiao, Bailu Starke, Michael Ollis, Ben King, Daniel Irminger, Philip Tomsovic, Kevin BE Bui, TX Sprague, RH TI Advanced Energy Storage Management in Distribution Network SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network DE Voltage regulation; sensitivity coefficients; linearization; distributed generation (DG); multiobjective optimization; unbalanced distribution network ID DISTRIBUTION POWER-FLOW; DISTRIBUTION-SYSTEMS; VOLTAGE CONTROL; GENERATION; COORDINATION; PENETRATION; RESOURCES AB With increasing penetration of distributed generation (DG) in the distribution networks (DN), the secure and optimal operation of DN has become an important concern. In this paper, an iterative mixed integer quadratic constrained quadratic programming model to optimize the operation of a three phase unbalanced distribution system with high penetration of Photovoltaic (PV) panels, DG and energy storage (ES) is developed. The proposed model minimizes not only the operating cost, including fuel cost and purchasing cost, but also voltage deviations and power loss. The optimization model is based on the linearized sensitivity coefficients between state variables (e.g., node voltages) and control variables (e.g., real and reactive power injections of DG and ES). To avoid slow convergence when close to the optimum, a golden search method is introduced to control the step size and accelerate the convergence. The proposed algorithm is demonstrated on modified IEEE 13 nodes test feeders with multiple PV panels, DG and ES. Numerical simulation results validate the proposed algorithm. Various scenarios of system configuration are studied and some critical findings are concluded. C1 [Liu, Guodong; Xiao, Bailu; Starke, Michael; Ollis, Ben; King, Daniel; Irminger, Philip] Oak Ridge Natl Lab, Power & Energy Syst Grp, Oak Ridge, TN 37381 USA. [Ceylan, Oguzhan; Tomsovic, Kevin] Univ Tennessee, Dept Elect Engn & Comp Sci, Knoxville, TN 37996 USA. RP Liu, GD (reprint author), Oak Ridge Natl Lab, Power & Energy Syst Grp, Oak Ridge, TN 37381 USA. EM liug@ornl.gov; oceylan@utk.edu; xiaob@ornl.gov; starkemr@ornl.gov; ollistb@ornl.gov; kingdj@ornl.gov; irmingerp@ornl.gov; tomsovic@tennessee.edu OI Ollis, Thomas/0000-0001-9016-4268 NR 25 TC 0 Z9 0 U1 0 U2 1 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 BP 2381 EP 2389 DI 10.1109/HICSS.2016.298 PG 9 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358202059 ER PT S AU Gallo, G AF Gallo, Giulia BE Bui, TX Sprague, RH TI An integrated agent-based and production cost modeling framework for renewable energy studies SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network ID COMPETITIVE ELECTRICITY MARKETS; AUCTIONS; POWER AB The agent-based framework for renewable energy studies (ARES) is an integrated approach that adds an agent-based model of industry actors to PLEXOS and combines the strengths of the two to overcome their individual shortcomings. It can examine existing and novel wholesale electricity markets under high penetrations of renewables. ARES is demonstrated by studying how increasing levels of wind will impact the operations and the exercise of market power of generation companies that exploit an economic withholding strategy. The analysis is carried out on a test system that represents the Electric Reliability Council of Texas energy-only market in the year 2020. The results more realistically reproduce the operations of an energy market under different and increasing penetrations of wind, and ARES can be extended to address pressing issues in current and future wholesale electricity markets. C1 [Gallo, Giulia] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Gallo, G (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM giulia.gallo@nrel.gov RI Gallo, Giulia/A-6203-2017 OI Gallo, Giulia/0000-0002-6520-5889 NR 42 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 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 BP 2390 EP 2399 DI 10.1109/HICSS.2016.299 PG 10 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358202060 ER PT S AU Behboodi, S Chassin, DP Crawford, C Djilali, N AF Behboodi, Sahand Chassin, David P. Crawford, Curran Djilali, Ned BE Bui, TX Sprague, RH TI Electric Vehicle Participation in Transactive Power Systems Using Real-time Retail Prices SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network ID DEMAND RESPONSE; GRID INTEGRATION; CHARGING LOAD; MANAGEMENT; DISPATCH AB Smart grids can help Plug-in Electric Vehicles (PEV) manage their load in a grid-friendly way. In this paper, we consider the case of PEVs participating in a retail double auction electricity regulation market, as in the so-called "transactive control" paradigm. Price-responsive charging of PEVs is modeled in conjunction with real-time retail price signals from the utility. PEVs can defer charging or even discharge when the retail prices are high. Buy and sell reservation prices are based on expectations of future prices and opportunity costs of sold energy, respectively. Feeder capacity constraints also affect the retail price and are allowed to rise to the point at which supply equals demand. For the most advanced charging strategies, as the price rises, demand from PEVs drops, and if the constraint causes further price increases, the PEVs can begin to supply energy. The results show that when rooftop solar energy is available transactive bid-response vehicle charging strategies significantly enhance short-term electricity demand elasticity and can reduce consumer energy costs by more than 75% in comparison to the unresponsive charge case. C1 [Behboodi, Sahand; Crawford, Curran; Djilali, Ned] Univ Victoria, Dept Mech Engn, Victoria, BC V8W 2Y2, Canada. [Behboodi, Sahand; Chassin, David P.; Crawford, Curran; Djilali, Ned] Univ Victoria, Inst Integrated Energy Syst, Victoria, BC V8W 2Y2, Canada. [Chassin, David P.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Behboodi, S (reprint author), Univ Victoria, Dept Mech Engn, Victoria, BC V8W 2Y2, Canada.; Behboodi, S (reprint author), Univ Victoria, Inst Integrated Energy Syst, Victoria, BC V8W 2Y2, Canada. EM behboodi@uvic.ca; dchassin@uvic.ca; curranc@uvic.ca; ndjilali@uvic.ca OI Behboodi Kalhori, Sahand/0000-0003-2958-8947; Djilali, Ned/0000-0002-9047-0289 NR 30 TC 2 Z9 2 U1 3 U2 3 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 BP 2400 EP 2407 DI 10.1109/HICSS.2016.300 PG 8 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358202061 ER PT S AU Eto, JH AF Eto, Joseph H. BE Bui, TX Sprague, RH TI Introduction to the Monitoring, Control and Protection Minitrack, Electric Energy Track SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network C1 [Eto, Joseph H.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Eto, JH (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM JHEto@lbl.gov NR 0 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 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 BP 2445 EP 2445 DI 10.1109/HICSS.2016.305 PG 1 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358202066 ER PT S AU Makarov, YV Meng, D Vyakaranam, B Diao, R Palmer, B Huang, Z AF Makarov, Y. V. Meng, D. Vyakaranam, B. Diao, R. Palmer, B. Huang, Z. BE Bui, TX Sprague, RH TI Direct Methods to Estimate the Most Limiting Voltage Level and Thermal Violations in Coordinates of Power Transfers on Critical Transmission Paths SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network ID SECURITY REGIONS; SYSTEMS AB Power system operational nomograms calculated in near-real-time will be more accurate, less conservative and adaptive to changing system conditions compared to the traditionally used pre-calculated nomograms (e.g., seasonal nomograms). In the near-real-time process of exploring multidimensional nomograms in coordinates of meaningful power system parameters (such as transmission path flows), multiple stress directions (loading patterns) should be explored for multiple contingencies. Thermal and voltage violations (TVs and VVs) must be taken into account along with the voltage and transient stability limits. Usually, the TV and VV limits are explored by applying a step-by-step iterative searching procedure helping to locate the exact position of the most limiting violation along each stress direction for the most severe in each contingency being studied. In the near-real-time implementation, the search time for all these limits must be heavily optimized. This paper presents a direct method (DM) to locate the most limiting violation for varying stress directions and multiple contingencies. The method has been tested on the full 2014 Western Interconnection planning model. The test results are provided in the paper. C1 [Makarov, Y. V.; Meng, D.; Vyakaranam, B.; Diao, R.; Palmer, B.; Huang, Z.] Pacific NW Natl Lab, Richland, WA 99354 USA. RP Makarov, YV (reprint author), Pacific NW Natl Lab, Richland, WA 99354 USA. EM Yuri.Makarov@pnnl.gov; Da.Meng@pnnl.gov; BharatGNVSR.Vyakaranam@pnnl.gov; Ruisheng.Diao@pnnl.gov; Bruce.Palmer@pnnl.gov; Zhenyu.Huang@pnnl.gov NR 14 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 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 BP 2466 EP 2471 DI 10.1109/HICSS.2016.308 PG 6 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358202069 ER PT S AU Dagle, J AF Dagle, Jeff BE Bui, TX Sprague, RH TI Resilient Networks Minitrack SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network C1 [Dagle, Jeff] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Dagle, J (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. NR 0 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 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 BP 2518 EP 2518 DI 10.1109/HICSS.2016.314 PG 1 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358202075 ER PT S AU Zlotnik, A Chertkov, M Turitsyn, K AF Zlotnik, Anatoly Chertkov, Michael Turitsyn, Konstantin BE Bui, TX Sprague, RH TI Assessing risk of gas shortage in coupled gas-electricity infrastructures SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network DE Natural Gas Networks; Gas-Electric Coupling; Optimal Power Flow ID NETWORKS; OPTIMIZATION; SYSTEM; MODEL; FLOW AB Many power systems in the United States and elsewhere are experiencing simultaneous increases of the gas-fired and renewable portions in the generation profile. Both contributions are sufficiently clean to replace retiring generators, which are mainly coal-fired. Moreover, pairing gas and renewables is advantageous because the former is flexible enough to mitigate the exogenous fluctuations of the latter. However, the resulting strong coupling of power systems and gas transmission networks through gas-fired generators also imposes risks. In particular, excessive fuel usage by gas-fired power plants may lead to violation of gas pressure limits and gas supply shortages. To provide a simple tool for assessing these risks, we develop a computational framework that characterizes regions of generator dispatch solutions that maintain gas system feasibility. The proposed algorithmic framework is modular-built through a coordinated execution of multiple generation scenarios within power and gas simulation modules. Monotone dependence of the gas pipeline pressure on the rates of gas withdrawals allows to establish and certify regions of feasibility/infeasibility in the space of the gas injections. The framework is validated against simulations of a highly detailed benchmark gas-electricity model. We conclude the manuscript with a discussion of possible applications of the results to power system operation procedures and regulatory practices. C1 [Zlotnik, Anatoly] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. [Chertkov, Michael] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM USA. [Turitsyn, Konstantin] MIT, Dept Mech Engn, Cambridge, MA 02139 USA. RP Zlotnik, A (reprint author), Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. EM azlotnik@lanl.gov; chertkov@lanl.gov; turitsyn@mit.edu RI Turitsyn, Konstantin/K-5978-2012; OI Turitsyn, Konstantin/0000-0002-7997-8962; Chertkov, Michael/0000-0002-6758-515X NR 36 TC 0 Z9 0 U1 2 U2 3 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 BP 2519 EP 2527 DI 10.1109/HICSS.2016.315 PG 9 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358202076 ER PT S AU Borraz-Sanchez, C Bent, R Backhaus, S Blumsack, S Hijazi, H van Hentenryck, P AF Borraz-Sanchez, Conrado Bent, Russell Backhaus, Scott Blumsack, Seth Hijazi, Hassan van Hentenryck, Pascal BE Bui, TX Sprague, RH TI Convex Optimization for Joint Expansion Planning of Natural Gas and Power Systems SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network AB Within the energy sector, two of the most tightly coupled systems are natural gas and electric power. The recent advent of cheap gas extraction technologies have only driven these systems more tightly together. Despite their interconnections, in many areas of the world these systems are operated and managed in isolation. This separation is due to a number of reasons and challenges, ranging from technological (problems involving connected systems are difficult to solve) to political and commercial (prevention of monopolies, lack of communication, market forces, etc.). However, this separation can lead to a number of undesirable outcomes, such as what the northeastern United States experienced during the winter of 2013/2014. In this paper, we develop approaches to address the technological reasons for separation. We consider the problem of expanding and designing coupled natural gas and electric power systems to meet increased coincident demand on both systems. Our approach utilizes recent advances in convex modeling of gas and power systems to develop a computationally tractable optimization formulation. C1 [Borraz-Sanchez, Conrado; Bent, Russell; Backhaus, Scott] LANL, Los Alamos, NM 87544 USA. [Blumsack, Seth] Penn State Univ, University Pk, PA 16802 USA. [Hijazi, Hassan] NICTA, Sydney, NSW, Australia. [van Hentenryck, Pascal] Univ Michigan, Ann Arbor, MI 48109 USA. RP Borraz-Sanchez, C (reprint author), LANL, Los Alamos, NM 87544 USA. EM conradob@lanl.gov; rbent@lanl.gov; backhaus@lanl.gov; sethb@psu.edu; Hassan.Hijazi@nicta.com.au; pvanhent@umich.edu OI Backhaus, Scott/0000-0002-0344-6791; Bent, Russell/0000-0002-7300-151X NR 24 TC 0 Z9 0 U1 2 U2 3 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 BP 2536 EP 2545 DI 10.1109/HICSS.2016.317 PG 10 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358202078 ER PT S AU Schlicher, BG MacIntyre, LP Abercrombie, RK AF Schlicher, Bob G. MacIntyre, Lawrence P. Abercrombie, Robert K. BE Bui, TX Sprague, RH TI Towards Reducing the Data Exfiltration Surface for the Insider Threat SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network AB Unauthorized data exfiltrations from both insiders and outsiders are costly and damaging. Network communication resources can be used for transporting data illicitly out of the enterprise or cloud. Combined with built-in malware copying utilities, we define this set of tools as comprising the Data Exfiltration Surface (DXS). For securing valuable data, it is desirable to reduce the DXS and maintain controls on the egress points. Our approach is to host the data in a protected enclave that includes novel Software Data Diode (SDD) installed on a secured, border gateway. The SDD allows copying data into the enclave systems but denies data from being copied out. Simultaneously, it permits remote access with remote desktop and console applications. Our tests demonstrate that we are able to effectively reduce the DXS and we are able to protect data from being exfiltrated through the use of the SDD. C1 [Schlicher, Bob G.; MacIntyre, Lawrence P.; Abercrombie, Robert K.] Oak Ridge Natl Lab, Computat Sci & Engn Div, Oak Ridge, TN 37831 USA. RP Schlicher, BG (reprint author), Oak Ridge Natl Lab, Computat Sci & Engn Div, Oak Ridge, TN 37831 USA. EM schlicherbg@ornl.gov; macintyrelp@ornl.gov; abercrombier@ornl.gov OI Abercrombie, Robert/0000-0003-0949-4070 NR 28 TC 0 Z9 0 U1 0 U2 1 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 BP 2749 EP 2758 DI 10.1109/HICSS.2016.345 PG 10 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358202106 ER PT S AU Marinovici, C Kirkham, H Widergren, S AF Marinovici, Cristina Kirkham, Harold Widergren, Steve BE Bui, TX Sprague, RH TI Influential Aspects of the Smart City SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network AB Using millions of sensors in everyday objects, smart cities will generate petabytes of data, and it will be delivered to multiple users via networks. Multidisciplinary inter-operability is essential. We propose system engineering management, with multidisciplinary teams as an effective way to deliver real change. Their goal is to develop intelligent and integrated services through the use of digital technologies and open collaboration. We also caution that the process cannot be entirely planned ahead of time, it must be allowed to evolve. New technology will change the game (where does a 3-D printer fit into a smart city?). Municipal planning means central planning - not known for its sensitivity to reality. A successful smart city will include lots of feedback mechanisms for the citizenry. C1 [Marinovici, Cristina; Kirkham, Harold; Widergren, Steve] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Marinovici, C (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM cristina.marinovici@pnnl.gov; harold.kirkham@pnnl.gov; steve.widergren@pnnl.gov OI Marinovici, Cristina/0000-0003-3973-6579 NR 29 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 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 BP 4764 EP 4772 DI 10.1109/HICSS.2016.591 PG 9 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358204101 ER PT S AU Goldrich, LB George, R Linger, R AF Goldrich, Luanne Burns George, Richard Linger, Rick BE Bui, TX Sprague, RH TI Introduction: Cybersecurity and Software Assurance Minitrack SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network C1 [Goldrich, Luanne Burns; George, Richard] Johns Hopkins Univ, Appl Phys Lab, 11100 Johns Hopkins Rd, Laurel, MD 20723 USA. [Linger, Rick] Oak Ridge Natl Lab, Cyberspace Sci & Informat Intelligence, Oak Ridge, TN 37831 USA. RP Goldrich, LB (reprint author), Johns Hopkins Univ, Appl Phys Lab, 11100 Johns Hopkins Rd, Laurel, MD 20723 USA. EM luanne.burns@jhuapl.edu; rick.linger@gmail.gov NR 0 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 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 BP 5507 EP 5507 DI 10.1109/HICSS.2016.680 PG 1 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358205067 ER PT S AU Risko, AJ Goldrich, L Jackson, N Gatlin, R Gattoni, B Linger, R AF Risko, A. J. Goldrich, Luanne Jackson, Nykia Gatlin, Robert Gattoni, Brian Linger, Richard BE Bui, TX Sprague, RH TI Using the eR&D Approach to Pilot Deployment and Assessment in DHS SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network AB This paper describes the success of the Hyperion Tool's pilot deployment and assessment in a Department of Homeland Security's (DHS) cyber center using the embedded research and development (eR&D) methodology/approach detailed in [1]. The eR&D methodology ensures the eR&D Team is tightly coupled with operational stakeholders to seamlessly and continuously identify operational requirements from stakeholders, discover R&D projects that may apply to the requirements, filter the R&D projects to select the applicable R&D technologies, then integrate the selected technology into the operational environment. This pilot deployment and assessment served as a "proof of concept" of the eR&D approach by demonstrating a stakeholder's articulated requirements could be matched with newly developed technologies. Specifically, a DHS cyber center identified the need for a malware analysis tool that would automatically identify malware with little to no malware analyst interaction. The eR&D Team then took this requirement and discovered and filtered the Hyperion Tool as developed by Oak Ridge National Laboratory (ORNL) as a newly developed technology that could address this need and proposed a pilot deployment and assessment for integration into the DHS cyber center's workspaces. The eR&D process helped to close an operational gap by connecting the research and operational communities. C1 [Risko, A. J.; Goldrich, Luanne; Jackson, Nykia] Johns Hopkins Univ, Appl Phys Lab, 11100 Johns Hopkins Rd, Laurel, MD 20723 USA. [Gatlin, Robert; Gattoni, Brian] Dept Homeland Secur, 4601 Fairfax Dr, Arlington, VA 22203 USA. [Linger, Richard] Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. RP Risko, AJ (reprint author), Johns Hopkins Univ, Appl Phys Lab, 11100 Johns Hopkins Rd, Laurel, MD 20723 USA. EM aj.risko@jhuapl.edu; luanne.goldrich@jhuapl.edu; nykia.jackson@jhuapl.edu; robert.gatlin@hq.dhs.gov; brian.gattoni@hq.dhs.gov; lingerr@ornl.gov NR 4 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 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 BP 5554 EP 5559 DI 10.1109/HICSS.2016.686 PG 6 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358205073 ER PT S AU Appavoo, K Liu, XZ Menon, V Sfeir, MY AF Appavoo, Kannatassen Liu, Xiaoze Menon, Vinod Sfeir, Matthew Y. BE Bui, TX Sprague, RH TI Room-Temperature Exciton Lasing In Ultrathin Film of Coupled Nanocrystals SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network AB We demonstrate exciton lasing in sub-wavelength coupled nanostructures at ultralow fluence threshold, as probed by femtosecond broadband emission and absorption spectroscopy. The complex spectrotemporal dynamics reveal for the first time an excitonic-to-electron-hole plasma lasing mechanism. C1 [Appavoo, Kannatassen; Sfeir, Matthew Y.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Liu, Xiaoze; Menon, Vinod] CUNY City Coll, New York, NY 10031 USA. RP Sfeir, MY (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. EM msfeir@bnl.gov NR 4 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 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 PG 2 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358203077 ER PT S AU Kuznetsov, I Filevich, J Dong, F Woolston, M Chao, WL Anderson, EH Bernstein, ER Crick, DC Rocca, JJ Menoni, CS AF Kuznetsov, Ilya Filevich, Jorge Dong, Feng Woolston, Mark Chao, Weilun Anderson, Erik H. Bernstein, Elliot R. Crick, Dean C. Rocca, Jorge J. Menoni, Carmen S. BE Bui, TX Sprague, RH TI Nanoscale Composition Imaging by Extreme Ultraviolet Laser Ablation Mass Spectrometry SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network ID X-RAY LASER AB The first nano-scale 3-dimensional composition imaging is demonstrated. EUV laser ablation enables composition maps with 75 nm lateral, 20 nm depth resolution, and 0.01 amol sensitivity. 3D composition images of a single micro-organism were obtained. C1 [Kuznetsov, Ilya; Filevich, Jorge; Dong, Feng; Woolston, Mark; Chao, Weilun; Anderson, Erik H.; Bernstein, Elliot R.; Rocca, Jorge J.; Menoni, Carmen S.] Colorado State Univ, Ctr Extreme Ultraviolet Sci & Technol, Ft Collins, CO 80523 USA. [Kuznetsov, Ilya; Filevich, Jorge; Woolston, Mark; Rocca, Jorge J.; Menoni, Carmen S.] Colorado State Univ, Dept Elect & Comp Engn, Ft Collins, CO 80523 USA. [Dong, Feng; Bernstein, Elliot R.; Menoni, Carmen S.] Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA. [Chao, Weilun; Anderson, Erik H.] Lawrence Berkeley Lab, Ctr Xray Opt, Berkeley, CA USA. [Crick, Dean C.] Colorado State Univ, Dept Microbiol Immunol & Pathol, Ft Collins, CO 80523 USA. [Rocca, Jorge J.] Colorado State Univ, Dept Phys, Ft Collins, CO 80523 USA. RP Menoni, CS (reprint author), Colorado State Univ, Ctr Extreme Ultraviolet Sci & Technol, Ft Collins, CO 80523 USA. EM Carmen.Menoni@colostate.edu NR 3 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 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 PG 2 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358203070 ER PT S AU Liu, S Li, CY Figiel, J Brener, I Brueck, SRJ Wang, GT AF Liu, Sheng Li, Changyi Figiel, Jeffrey Brener, Igal Brueck, Steven R. J. Wang, George T. BE Bui, TX Sprague, RH TI Wide and reversible tuning of an individual nanowire laser using hydrostatic pressure SO 2016 49TH HAWAII INTERNATIONAL CONFERENCE ON SYSTEM SCIENCES (HICSS) SE Proceedings of the Annual Hawaii International Conference on System Sciences LA English DT Proceedings Paper CT 49th Hawaii International Conference on System Sciences (HICSS) CY JAN 05-08, 2016 CL Koloa, HI SP Pacific Res Inst Informat Syst & Management, Univ Hawaii, Shidler Coll Business, Dept IT Management, IBM, Provalis Res, Int Soc Serv Innovat, Teradata, Univ Network AB We report wide, continuous, and reversible tunable lasing between 367-337nm from single GaN nanowires by applying hydrostatic pressure up to similar to 7GPa. The pressure coefficients observed are 40% larger compared with bulk GaN or GaN microstructures. C1 [Liu, Sheng; Figiel, Jeffrey; Brener, Igal; Wang, George T.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Liu, Sheng; Brener, Igal] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA. [Li, Changyi; Brueck, Steven R. J.] Univ New Mexico, Ctr High Technol Mat, Albuquerque, NM 87106 USA. RP Liu, S (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM snliu@sandia.gov NR 3 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 90720-1264 USA SN 1060-3425 BN 978-0-7695-5670-3 J9 P ANN HICSS PY 2016 PG 2 WC Computer Science, Information Systems; Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9EW UT WOS:000377358203025 ER PT S AU Albright, BJ Montgomery, DS Yin, L Kline, JL AF Albright, B. J. Montgomery, David S. Yin, L. Kline, J. L. GP IOP TI A Simple Model of Hohlraum Power Balance and Mitigation of SRS SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID DECAY INSTABILITY; WAVE AB A simple energy balance model has been obtained for laser-plasma heating in indirect drive hohlraum plasma that allows rapid temperature scaling and evolution with parameters such as plasma density and composition. This model enables assessment of the effects on plasma temperature of, e.g., adding high-Z dopant to the gas fill or magnetic fields. C1 [Albright, B. J.; Montgomery, David S.; Yin, L.; Kline, J. L.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Albright, BJ (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM balbright@lanl.gov OI Albright, Brian/0000-0002-7789-6525; Yin, Lin/0000-0002-8978-5320; Kline, John/0000-0002-2271-9919; Montgomery, David/0000-0002-2355-6242 NR 20 TC 0 Z9 0 U1 1 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012002 DI 10.1088/1742-6596/688/1/012002 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100002 ER PT S AU Chen, H Bonlie, J Cauble, R Fiuza, F Goldstein, W Hazi, A Keane, C Link, A Marley, E Nagel, SR Park, J Shepherd, R Williams, GJ Meyerhofer, DD Fiksel, G Barnak, D Chang, PY Nakai, M Arikawa, Y Azechi, H Fujioka, S Kojima, S Miyanaga, N Morita, T Nagai, T Nishimura, H Ozaki, T Sakawa, Y Takabe, H Zhang, Z Kerr, S Fedosejevs, R Sentoku, Y Hill, MP Hoarty, DJ Hobbs, LMR James, SF AF Chen, Hui Bonlie, J. Cauble, R. Fiuza, F. Goldstein, W. Hazi, A. Keane, C. Link, A. Marley, E. Nagel, S. R. Park, J. Shepherd, R. Williams, G. J. Meyerhofer, D. D. Fiksel, G. Barnak, D. Chang, P. Y. Nakai, M. Arikawa, Y. Azechi, H. Fujioka, S. Kojima, S. Miyanaga, N. Morita, T. Nagai, T. Nishimura, H. Ozaki, T. Sakawa, Y. Takabe, H. Zhang, Z. Kerr, S. Fedosejevs, R. Sentoku, Y. Hill, M. P. Hoarty, D. J. Hobbs, L. M. R. James, S. F. GP IOP TI Progress Towards a Laser Produced Relativistic Electron-Positron Pair Plasma SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID PARTICLE-ACCELERATION; COLLISIONLESS SHOCKS; ASTROPHYSICAL SHOCKS AB A set of experiments has been performed exploring unique characteristics of pair jets and plasmas at several energetic short-pulse laser facilities including Titan at Livermore and OMEGA EP in Rochester, as well as the Osaka LFEX and AWE Orion lasers. New results are summarized, including positron beam emittance, scaling of pair production vs. laser energy, and initial results on the pair jet collimation using electromagnetic fields. C1 [Chen, Hui; Bonlie, J.; Cauble, R.; Fiuza, F.; Goldstein, W.; Hazi, A.; Keane, C.; Link, A.; Marley, E.; Nagel, S. R.; Park, J.; Shepherd, R.; Williams, G. J.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Meyerhofer, D. D.; Fiksel, G.; Barnak, D.; Chang, P. Y.] Univ Rochester, LLE, Rochester, NY 14623 USA. [Nakai, M.; Arikawa, Y.; Azechi, H.; Fujioka, S.; Kojima, S.; Miyanaga, N.; Morita, T.; Nagai, T.; Nishimura, H.; Ozaki, T.; Sakawa, Y.; Takabe, H.; Zhang, Z.] Osaka Univ, ILE, 2-6 Yamadaoka, Suita, Osaka 5650871, Japan. [Kerr, S.; Fedosejevs, R.] Univ Alberta, Edmonton, AB T6G 2M7, Canada. [Sentoku, Y.] Univ Nevada, Reno, NV 89557 USA. [Hill, M. P.; Hoarty, D. J.; Hobbs, L. M. R.; James, S. F.] AWE Plc, Directorate Sci & Technol, Reading RG7 4PR, Berks, England. RP Chen, H (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. EM chen33@llnl.gov RI Sentoku, Yasuhiko/P-5419-2014; Sakawa, Youichi/J-5707-2016; OI Sakawa, Youichi/0000-0003-4165-1048; Kerr, Shaun/0000-0003-4822-564X NR 24 TC 0 Z9 0 U1 4 U2 8 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012010 DI 10.1088/1742-6596/688/1/012010 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100010 ER PT S AU Clark, DS Eder, DC Haan, SW Hammel, BA Hinkel, DE Jones, OS Marinak, MM Milovich, JL Patel, PK Salmonson, JD Sepke, SM Thomas, CA Town, RPJ AF Clark, D. S. Eder, D. C. Haan, S. W. Hammel, B. A. Hinkel, D. E. Jones, O. S. Marinak, M. M. Milovich, J. L. Patel, P. K. Salmonson, J. D. Sepke, S. M. Thomas, C. A. Town, R. P. J. GP IOP TI Progress in modelling ignition implosion experiments on the National Ignition Facility SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu AB The recently completed National Ignition Campaign on the National Ignition Facility showed significant discrepancies between 2-D simulations predictions of implosion performance and experimentally measured performance, particularly in thermonuclear yield. This discrepancy between simulation and observation persisted despite concerted efforts to include all of the known sources of implosion degradation within a reasonable 2-D simulation model, e.g., using measured surface imperfections and radiation drives adjusted to reproduce observed implosion trajectories. Since this simulation study was undertaken, more recent experiments have brought to light several effects that can significantly impact implosion performance, in particular large inflight long-wavelength shell asymmetries and larger than expected perturbations seeded by the capsule support tent. These effects are now being included in the simulation model and show improved agreement with observation. In addition, full-capsule 3-D simulations with resolution adequate to model the dominant unstable hydrodynamic modes are being run and show further improvements in agreement with experiment. C1 [Clark, D. S.; Eder, D. C.; Haan, S. W.; Hammel, B. A.; Hinkel, D. E.; Jones, O. S.; Marinak, M. M.; Milovich, J. L.; Patel, P. K.; Salmonson, J. D.; Sepke, S. M.; Thomas, C. A.; Town, R. P. J.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. RP Clark, DS (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM clark90@llnl.gov RI Patel, Pravesh/E-1400-2011 NR 10 TC 0 Z9 0 U1 0 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012011 DI 10.1088/1742-6596/688/1/012011 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100011 ER PT S AU Dewald, EL Tommasini, R Mackinnon, A MacPhee, A Meezan, N Olson, R Hicks, D LePape, S Izumi, N Fournier, K Barrios, MA Ross, S Pak, A Doppner, T Kalantar, D Opachich, K Rygg, R Bradley, D Bell, P Hamza, A Dzenitis, B Landen, OL MacGowan, B LaFortune, K Widmayer, C Van Wonterghem, B Kilkenny, J Edwards, MJ Atherton, J Moses, EI AF Dewald, E. L. Tommasini, R. Mackinnon, A. MacPhee, A. Meezan, N. Olson, R. Hicks, D. LePape, S. Izumi, N. Fournier, K. Barrios, M. A. Ross, S. Pak, A. Doppner, T. Kalantar, D. Opachich, K. Rygg, R. Bradley, D. Bell, P. Hamza, A. Dzenitis, B. Landen, O. L. MacGowan, B. LaFortune, K. Widmayer, C. Van Wonterghem, B. Kilkenny, J. Edwards, M. J. Atherton, J. Moses, E. I. GP IOP TI Capsule Ablator Inflight Performance Measurements Via Streaked Radiography Of ICF Implosions On The NIF SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu AB Streaked 1-dimensional (slit imaging) radiography of 1.1 mm radius capsules in ignition hohlraums was recently introduced on the National Ignition Facility (NIF) and gives an inflight continuous record of capsule ablator implosion velocities, shell thickness and remaining mass in the last 3-5 ns before peak implosion time. The high quality data delivers good accuracy in implosion metrics that meets our requirements for ignition and agrees with recently introduced 2-dimensional pinhole radiography. Calculations match measured trajectory across various capsule designs and laser drives when the peak laser power is reduced by 20%. Furthermore, calculations matching measured trajectories give also good agreement in ablator shell thickness and remaining mass. C1 [Dewald, E. L.; Tommasini, R.; Mackinnon, A.; MacPhee, A.; Meezan, N.; Hicks, D.; LePape, S.; Izumi, N.; Fournier, K.; Barrios, M. A.; Ross, S.; Pak, A.; Doppner, T.; Kalantar, D.; Opachich, K.; Rygg, R.; Bradley, D.; Bell, P.; Hamza, A.; Dzenitis, B.; Landen, O. L.; MacGowan, B.; LaFortune, K.; Widmayer, C.; Van Wonterghem, B.; Kilkenny, J.; Edwards, M. J.; Atherton, J.; Moses, E. I.] Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94550 USA. [Olson, R.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Dewald, EL (reprint author), Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94550 USA. EM dewald3@llnl.gov RI IZUMI, Nobuhiko/J-8487-2016; Tommasini, Riccardo/A-8214-2009; OI IZUMI, Nobuhiko/0000-0003-1114-597X; Tommasini, Riccardo/0000-0002-1070-3565; Hicks, Damien/0000-0001-8322-9983 NR 9 TC 2 Z9 2 U1 1 U2 5 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012014 DI 10.1088/1742-6596/688/1/012014 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100014 ER PT S AU Drake, RP Keiter, PA Kuranz, CC Malamud, G Manuel, M Di Stefano, CA Gamboa, EJ Krauland, CM MacDonald, MJ Wan, WC Young, RP Montgomery, DS Stoeckl, C Froula, DH AF Drake, R. P. Keiter, P. A. Kuranz, C. C. Malamud, G. Manuel, M. Di Stefano, C. A. Gamboa, E. J. Krauland, C. M. MacDonald, M. J. Wan, W. C. Young, R. P. Montgomery, D. S. Stoeckl, C. Froula, D. H. GP IOP TI Study of shock waves and related phenomena motivated by astrophysics SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID OMEGA-EP; DESIGN AB This paper discusses the recent research in High-Energy-Density Physics at our Center. Our work in complex hydrodynamics is now focused on mode coupling in the Richtmyer-Meshkov process and on the supersonic Kelvin-Helmholtz instability. These processes are believed to occur in a wide range of astrophysical circumstances. In radiation hydrodynamics, we are studying radiative reverse shocks relevant to cataclysmic variable stars. Our work on magnetized flows seeks to produce magnetized jets and study their interactions. We build the targets for all these experiments, and simulate them using our CRASH code. We also conduct diagnostic research, focused primarily on imaging x-ray spectroscopy and its applications to scattering and fluorescence. C1 [Drake, R. P.; Keiter, P. A.; Kuranz, C. C.; Malamud, G.; Manuel, M.; Di Stefano, C. A.; Gamboa, E. J.; Krauland, C. M.; MacDonald, M. J.; Wan, W. C.; Young, R. P.] Univ Michigan, Ctr Laser Expt Astrophys Res, Ann Arbor, MI 48109 USA. [Malamud, G.] Nucl Res Ctr Negev, Dept Phys, Negev, Israel. [Montgomery, D. S.] Los Alamos Natl Lab, Los Alamos, NM USA. [Stoeckl, C.; Froula, D. H.] Univ Rochester, Lab Laser Energet, Rochester, NY USA. RP Drake, RP (reprint author), Univ Michigan, Ctr Laser Expt Astrophys Res, Ann Arbor, MI 48109 USA. EM rpdrake@umich.edu RI Drake, R Paul/I-9218-2012; OI Drake, R Paul/0000-0002-5450-9844; MacDonald, Michael/0000-0002-6295-6978 NR 17 TC 0 Z9 0 U1 6 U2 10 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012016 DI 10.1088/1742-6596/688/1/012016 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100016 ER PT S AU Edwards, MJ AF Edwards, M. J. CA Ignition Team GP IOP TI The Ignition Physics Campaign on NIF: Status and Progress SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu AB We have made significant progress in ICF implosion performance on NIF since the 2011 IFSA. Employing a 3-shock, high adiabat CH ("High-Foot") design, total neutron yields have increased 10-fold to 6.3 x10(15) (a yield of similar to 17 kJ, which is greater than the energy invested in the DT fuel similar to 12kJ). At that level, the yield from alpha self-heating is essentially equivalent to the compression yield, indicating that we are close to the alpha self-heating regime. Low adiabat, 4-shock High Density Carbon (HDC) capsules have been imploded in conventional gas-filled hohlraums, and employing a 6 ns, 2-shock pulse, HDC capsules were imploded in near-vacuum hohlraums with overall coupling similar to 98%. Both the 4-and 2-shock HDC capsules had very low mix and high yield over simulated performance. Rugby holraums have demonstrated uniform x-ray drive with minimal Cross Beam Energy Transfer (CBET), and we have made good progress in measuring and modelling growth of ablation front hydro instabilities. C1 [Edwards, M. J.; Ignition Team] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Edwards, MJ (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. EM edwards39@llnl.gov NR 21 TC 0 Z9 0 U1 1 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012017 DI 10.1088/1742-6596/688/1/012017 PG 7 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100017 ER PT S AU Flippo, KA Doss, FW Devolder, B Fincke, JR Loomis, EN Kline, JL Welser-Sherrill, L AF Flippo, K. A. Doss, F. W. Devolder, B. Fincke, J. R. Loomis, E. N. Kline, J. L. Welser-Sherrill, L. GP IOP TI Investigating Turbulent Mix in HEDLP Experiments SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu AB Mix is an important issue in High Energy Density Laboratory Plasmas (HEDLP), specifically Inertial Confinement Fusion (ICF) implosions. In ICF, shock waves traverse fuel capsule defects and material interfaces, and due to hydrodynamic instabilities transitioning into turbulence, these shocks can initiate mix between shell and fuel, degrading yield. To this end, a series of laser-driven mix experiments has been designed for the OMEGA and NIF laser facilities to investigate the turbulent mixing of materials proceeded by reshock and shear, which initiates Richtmyer-Meshkov and\or Kelvin-Helmholtz instabilities on a tracer layer. The experiments are designed to understand if the Besnard-Harlow-Rauenzahn (BHR) mix model that has been implemented in LANL's RAGE hydrodynamics code has coefficients that are properly determined for an HEDLP environment. C1 [Flippo, K. A.; Doss, F. W.; Devolder, B.; Fincke, J. R.; Loomis, E. N.; Kline, J. L.; Welser-Sherrill, L.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM USA. RP Flippo, KA (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM USA. EM kflippo@lanl.gov NR 11 TC 2 Z9 2 U1 0 U2 4 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012018 DI 10.1088/1742-6596/688/1/012018 PG 5 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100018 ER PT S AU Hammer, J AF Hammer, J. GP IOP TI Alternative Approaches to High Energy Density Fusion SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID PHYSICS; GAIN AB This paper explores selected approaches to High Energy Density (HED) fusion, beginning with discussion of ignition requirements at the National Ignition Facility (NIF). The needed improvements to achieve ignition are closely tied to the ability to concentrate energy in the implosion, manifested in the stagnation pressure, P-stag. The energy that must be assembled in the imploded state to ignite varies roughly as P-stag(-2), so among other requirements, there is a premium on reaching higher P-stag to achieve ignition with the available laser energy. The U.S. inertial confinement fusion program (ICF) is pursuing higher P-stag on NIF through improvements to capsule stability and symmetry. One can argue that recent experiments place an approximate upper bound on the ultimate ignition energy requirement. Scaling the implosions consistently in spatial, temporal and energy scales shows that implosions of the demonstrated quality ignite robustly at 9-15 times the current energy of NIF. While lasers are unlikely to reach that bounding energy, it appears that pulsed-power sources could plausibly do so, giving a range of paths forward for ICF depending on success in improving energy concentration. In this paper, I show the scaling arguments then discuss topics from my own involvement in HED fusion. The recent Viewfactor experiments at NIF have shed light on both the observed capsule drive deficit and errors in the detailed modelling of hohlraums. The latter could be important factors in the inability to achieve the needed symmetry and energy concentration. The paper then recounts earlier work in Fast Ignition and the uses of pulsed-power for HED and fusion applications. It concludes with a description of a method for improving pulsed-power driven hohlraums that could potentially provide a factor of 10 in energy at NIF-like drive conditions and reach the energy bound for indirect drive ICF. C1 [Hammer, J.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Hammer, J (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM hammer2@llnl.gov NR 12 TC 0 Z9 0 U1 0 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012025 DI 10.1088/1742-6596/688/1/012025 PG 6 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100025 ER PT S AU Hinkel, DE Callahan, DA Moody, JD Amendt, PA Lasinski, BF MacGowan, BJ Meeker, D Michel, PA Ralph, J Rosen, MD Ross, JS Schneider, MB Storm, E Strozzi, DJ Williams, EA AF Hinkel, D. E. Callahan, D. A. Moody, J. D. Amendt, P. A. Lasinski, B. F. MacGowan, B. J. Meeker, D. Michel, P. A. Ralph, J. Rosen, M. D. Ross, J. S. Schneider, M. B. Storm, E. Strozzi, D. J. Williams, E. A. GP IOP TI Laser-Plasma Interactions in Drive Campaign targets on the National Ignition Facility SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu AB The Drive campaign [D A Callahan et al., this conference] on the National Ignition Facility (NIF) laser [E. I. Moses, R. N. Boyd, B. A. Remington, C. J. Keane, R. Al-Ayat, Phys. Plasmas 16, 041006 (2009] has the focused goal of understanding and optimizing the hohlraum for ignition. Both the temperature and symmetry of the radiation drive depend on laser and hohlraum characteristics. The drive temperature depends on the coupling of laser energy to the hohlraum, and the symmetry of the drive depends on beam-to-beam interactions that result in energy transfer [P. A. Michel, S. H. Glenzer, L. Divol, et al., Phys. Plasmas 17, 056305 (2010).] within the hohlraum. To this end, hohlraums are being fielded where shape (rugby vs. cylindrical hohlraums), gas fill composition (neopentane at room temperature vs. cryogenic helium), and gas fill density (increase of similar to 150%) are independently changed. Cylindrical hohlraums with higher gas fill density show improved inner beam propagation, as should rugby hohlraums, because of the larger radius over the capsule (7 mm vs. 5.75 mm in a cylindrical hohlraum). Energy coupling improves in room temperature neopentane targets, as well as in hohlraums at higher gas fill density. In addition cross-beam energy transfer is being addressed directly by using targets that mock up one end of a hohlraum, but allow observation of the laser beam uniformity after energy transfer. Ideas such as splitting quads into "doublets" by re-pointing the right and left half of quads are also being pursued. LPI results of the Drive campaign will be summarized, and analyses of future directions presented. C1 [Hinkel, D. E.; Callahan, D. A.; Moody, J. D.; Amendt, P. A.; Lasinski, B. F.; MacGowan, B. J.; Meeker, D.; Michel, P. A.; Ralph, J.; Rosen, M. D.; Ross, J. S.; Schneider, M. B.; Storm, E.; Strozzi, D. J.; Williams, E. A.] Lawrence Livermore Natl Lab, LLNL CONF 646457, Livermore, CA 94550 USA. RP Hinkel, DE (reprint author), Lawrence Livermore Natl Lab, LLNL CONF 646457, Livermore, CA 94550 USA. EM hinkel1@llnl.gov NR 5 TC 0 Z9 0 U1 1 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012031 DI 10.1088/1742-6596/688/1/012031 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100031 ER PT S AU Hoarty, DJ Allan, P James, SF Brown, CRD Hobbs, LMR Hill, MP Harris, JWO Morton, J Brookes, MG Shepherd, R Dunn, J Chen, H Von Marley, E Beiersdorfer, P Chung, HK Lee, RW Brown, G Emig, J AF Hoarty, D. J. Allan, P. James, S. F. Brown, C. R. D. Hobbs, L. M. R. Hill, M. P. Harris, J. W. O. Morton, J. Brookes, M. G. Shepherd, R. Dunn, J. Chen, H. Von Marley, E. Beiersdorfer, P. Chung, H. K. Lee, R. W. Brown, G. Emig, J. GP IOP TI The first data from the Orion laser: measurements of the spectrum of hot dense aluminium SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID PLASMA AB The newly commissioned Orion laser system has been used to study dense plasmas created by a combination of short pulse laser heating and compression by laser driven shocks. Thus the plasma density was systematically varied between 1 and 10g/cc by using aluminium samples buried in plastic foils or diamond sheets. The aluminium was heated to electron temperatures between 500eV and 700eV allowing the plasma conditions to be diagnosed by K-shell emission spectroscopy. The K-shell spectra show the effect of the ionization potential depression as a function of density via the delocalization of n=3 levels and disappearance of n=3 transitions in He-like and H-like aluminium. The data are compared to simulated spectra, which account for the change in the ionization potential by the commonly used Stewart and Pyatt prescription; a simple ion sphere model and an alternative due to Ecker and Kroll suggested by recent X-ray free-electron laser experiments. The experimental data are in reasonable agreement with the model of Stewart and Pyatt, but are in better agreement with a simple ion sphere model. The data indicate that the Ecker and Kroll model overestimates substantially the ionization potential depression in this regime. C1 [Hoarty, D. J.; Allan, P.; James, S. F.; Brown, C. R. D.; Hobbs, L. M. R.; Hill, M. P.; Harris, J. W. O.; Morton, J.; Brookes, M. G.] AWE Plc, Directorate Res & Appl Sci, Reading RG7 4PR, Berks, England. [Shepherd, R.; Dunn, J.; Chen, H.; Von Marley, E.; Beiersdorfer, P.] Lawrence Livermore Natl Lab, 7000 Eas Ave, Livermore, CA 94550 USA. [Chung, H. K.; Brown, G.; Emig, J.] IAEA, Nucl Data Nucl Data Sect, Div Phys & Chem Sci, POB 100, A-1400 Vienna, Austria. [Lee, R. W.] Univ Calif Berkeley, Inst Mat Dynam Extreme Condit, Berkeley, CA 94720 USA. RP Hoarty, DJ (reprint author), AWE Plc, Directorate Res & Appl Sci, Reading RG7 4PR, Berks, England. EM David.Hoarty@awe.co.uk OI Hill, Matthew/0000-0002-0307-0624 NR 12 TC 0 Z9 0 U1 5 U2 7 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012032 DI 10.1088/1742-6596/688/1/012032 PG 6 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100032 ER PT S AU Jones, O Rygg, R Tomasini, R Eder, D Kritcher, A Milovich, J Peterson, L Thomas, C Barrios, M Benedetti, R Doeppner, T Ma, T Nagel, S Pak, A Field, J Izumi, N Glenn, S Town, R Bradley, D AF Jones, O. Rygg, R. Tomasini, R. Eder, D. Kritcher, A. Milovich, J. Peterson, L. Thomas, C. Barrios, M. Benedetti, R. Doeppner, T. Ma, T. Nagel, S. Pak, A. Field, J. Izumi, N. Glenn, S. Town, R. Bradley, D. GP IOP TI A new symmetry model for hohlraum-driven capsule implosion experiments on the NIF SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu AB We have developed a new model for predicting the time-dependent radiation drive asymmetry in laser-heated hohlraums. The model consists of integrated Hydra capsule-hohlraum calculations coupled to a separate model for calculating the crossbeam energy transfer between the inner and outer cones of the National Ignition Facility (NIF) indirect drive configuration. The time-dependent crossbeam transfer model parameters were adjusted in order to best match the P2 component of the shape of the inflight shell inferred from backlit radiographs of the capsule taken when the shell was at a radius of 150-250 um. The adjusted model correctly predicts the observed inflight P2 and P4 components of the shape of the inflight shell, and also the P2 component of the shape of the hotspot inferred from x-ray self-emission images at the time of peak emission. It also correctly captures the scaling of the inflight P4 as the hohlraum length is varied. We then applied the newly benchmarked model to quantify the improved symmetry of the N130331 layered deuterium-tritium (DT) experiment in a re-optimized longer hohlraum. C1 [Jones, O.; Rygg, R.; Tomasini, R.; Eder, D.; Kritcher, A.; Milovich, J.; Peterson, L.; Thomas, C.; Barrios, M.; Benedetti, R.; Doeppner, T.; Ma, T.; Nagel, S.; Pak, A.; Field, J.; Izumi, N.; Glenn, S.; Town, R.; Bradley, D.] Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94551 USA. RP Jones, O (reprint author), Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94551 USA. EM Jones96@llnl.gov RI IZUMI, Nobuhiko/J-8487-2016 OI IZUMI, Nobuhiko/0000-0003-1114-597X NR 8 TC 1 Z9 1 U1 0 U2 4 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012042 DI 10.1088/1742-6596/688/1/012042 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100042 ER PT S AU Kilkenny, JD Caggiano, JA Hatarik, R Knauer, JP Sayre, DB Spears, BK Weber, SV Yeamans, CB Cerjan, CJ Divol, L Eckart, MJ Glebov, VY Herrmann, HW Le Pape, S Munro, DH Grim, GP Jones, OS Berzak-Hopkins, L Gatu-Johnson, M Mackinnon, AJ Meezan, NB Casey, DT Frenje, JA Mcnaney, JM Petrasso, R Rinderknecht, H Stoeffl, W Zylstra, AB AF Kilkenny, J. D. Caggiano, J. A. Hatarik, R. Knauer, J. P. Sayre, D. B. Spears, B. K. Weber, S. V. Yeamans, C. B. Cerjan, C. J. Divol, L. Eckart, M. J. Glebov, V. Yu Herrmann, H. W. Le Pape, S. Munro, D. H. Grim, G. P. Jones, O. S. Berzak-Hopkins, L. Gatu-Johnson, M. Mackinnon, A. J. Meezan, N. B. Casey, D. T. Frenje, J. A. Mcnaney, J. M. Petrasso, R. Rinderknecht, H. Stoeffl, W. Zylstra, A. B. GP IOP TI Understanding the stagnation and burn of implosions on NIF SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID RAYLEIGH-TAYLOR INSTABILITY; SIMULATION AB An improved the set of nuclear diagnostics on NIF measures the properties of the stagnation plasma of implosions, including the drift velocity, areal density (rho r) anisotropy and carbon rho r of the compressed core. Two types of deuterium-tritium (DT) gas filled targets are imploded by shaped x-ray pulses, producing stagnated and burning DT cores of radial convergence (C-r) similar to 5 or similar to 20. Comparison with two-dimensional modeling with inner and outer surface mix shows good agreement with nuclear measurements. C1 [Caggiano, J. A.; Hatarik, R.; Sayre, D. B.; Spears, B. K.; Weber, S. V.; Yeamans, C. B.; Cerjan, C. J.; Divol, L.; Eckart, M. J.; Le Pape, S.; Munro, D. H.; Jones, O. S.; Berzak-Hopkins, L.; Mackinnon, A. J.; Meezan, N. B.; Casey, D. T.; Mcnaney, J. M.; Stoeffl, W.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Knauer, J. P.; Glebov, V. Yu] Univ Rochester, Laser Energet Lab, 250 E River Rd, Rochester, NY 14623 USA. [Herrmann, H. W.; Grim, G. P.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Gatu-Johnson, M.; Frenje, J. A.; Petrasso, R.; Rinderknecht, H.; Zylstra, A. B.] MIT, Plasma Sci & Fus Ctr, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Kilkenny, J. D.] Gen Atom, San Diego, CA 92186 USA. RP Kilkenny, JD (reprint author), Gen Atom, San Diego, CA 92186 USA. EM kilkenny@fusion.gat.com NR 15 TC 1 Z9 1 U1 4 U2 8 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012048 DI 10.1088/1742-6596/688/1/012048 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100048 ER PT S AU Koniges, A Liu, WY Lidia, S Schenkel, T Barnard, J Friedman, A Eder, D Fisher, A Masters, N AF Koniges, Alice Liu, Wangyi Lidia, Steven Schenkel, Thomas Barnard, John Friedman, Alex Eder, David Fisher, Aaron Masters, Nathan GP IOP TI Numerical Modeling of Complex Targets for High-Energy-Density Experiments with Ion Beams and other Drivers SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID ALE; AMR AB We explore the simulation challenges and requirements for experiments planned on facilities such as the NDCX-II ion accelerator at LBNL, currently undergoing commissioning. Hydrodynamic modeling of NDCX-II experiments include certain lower temperature effects, e.g., surface tension and target fragmentation, that are not generally present in extreme high-energy laser facility experiments, where targets are completely vaporized in an extremely short period of time. Target designs proposed for NDCX-II range from metal foils of order one micron thick (thin targets) to metallic foam targets several tens of microns thick (thick targets). These high-energy-density experiments allow for the study of fracture as well as the process of bubble and droplet formation. We incorporate these physics effects into a code called ALE-AMR that uses a combination of Arbitrary Lagrangian Eulerian hydrodynamics and Adaptive Mesh Refinement. Inclusion of certain effects becomes tricky as we must deal with non-orthogonal meshes of various levels of refinement in three dimensions. A surface tension model used for droplet dynamics is implemented in ALE-AMR using curvature calculated from volume fractions. Thick foam target experiments provide information on how ion beam induced shock waves couple into kinetic energy of fluid flow. Although NDCX-II is not fully commissioned, experiments are being conducted that explore material defect production and dynamics. C1 [Koniges, Alice; Liu, Wangyi; Lidia, Steven; Schenkel, Thomas] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Barnard, John; Friedman, Alex; Eder, David; Fisher, Aaron; Masters, Nathan] Lawrence Livermore Natl Lab, Berkeley, CA USA. RP Koniges, A (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM aekoniges@lbl.gov NR 6 TC 0 Z9 0 U1 0 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012053 DI 10.1088/1742-6596/688/1/012053 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100053 ER PT S AU Kritcher, AL Doeppner, T Swift, D Hawreliak, J Nilsen, J Hammer, J Bachmann, B Collins, G Landen, O Keane, C Glenzer, S Rothman, S Chapman, D Kraus, D Falcone, RW AF Kritcher, A. L. Doeppner, T. Swift, D. Hawreliak, J. Nilsen, J. Hammer, J. Bachmann, B. Collins, G. Landen, O. Keane, C. Glenzer, S. Rothman, S. Chapman, D. Kraus, D. Falcone, R. W. GP IOP TI Shock Hugoniot measurements of CH at Gbar pressures at the NIF SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID NATIONAL IGNITION FACILITY; MASS-RADIUS RELATIONSHIPS; RAY THOMSON SCATTERING; EXOPLANETS AB Laboratory measurements of the shock Hugoniot at high pressure, exceeding several hundred Mbar, are of great importance in the understanding and accurate modeling of matter at extreme conditions. In this work we present a platform to measure the material properties, specifically the single shock Hugoniot and electron temperature, at extreme pressures of,--,Gbar at the National Ignition Facility (NIF). In these experiments we launch spherically convergent shocks into solid CH, using a Hohlraum radiation drive. X-ray radiography is applied to measure the shock speed and infer the mass density profile, enabling determining of the material pressure and Hugoniot equation of state. X-ray scattering is applied to measure the electron temperature through measurement of the electron velocity distribution. C1 [Kritcher, A. L.; Doeppner, T.; Swift, D.; Hawreliak, J.; Nilsen, J.; Hammer, J.; Bachmann, B.; Collins, G.; Landen, O.; Keane, C.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Glenzer, S.] SLAC Accelerator Natl Lab, Menlo Pk, CA USA. [Rothman, S.; Chapman, D.] Atom Weapons Estab, Reading, Berks, England. [Kraus, D.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. RP Kritcher, AL (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA. EM kritcher2@llnl.gov NR 26 TC 3 Z9 3 U1 0 U2 4 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012055 DI 10.1088/1742-6596/688/1/012055 PG 5 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100055 ER PT S AU Merrill, FE Danly, CR Fittinghoff, DN Grim, GP Guler, N Volegov, PL Wilde, CH AF Merrill, F. E. Danly, C. R. Fittinghoff, D. N. Grim, G. P. Guler, N. Volegov, P. L. Wilde, C. H. GP IOP TI Results from neutron imaging of ICF experiments at NIF SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu AB In 2011 a neutron imaging diagnostic was commissioned at the National Ignition Facility (NIF). This new system has been used to collect neutron images to measure the size and shape of the burning DT plasma and the surrounding fuel assembly. The imaging technique uses a pinhole neutron aperture placed between the neutron source and a neutron detector. The detection system measures the two-dimensional distribution of neutrons passing through the pinhole. This diagnostic collects two images at two times. The long flight path for this diagnostic, 28 m, results in a chromatic separation of the neutrons, allowing the independently timed images to measure the source distribution for two neutron energies. Typically one image measures the distribution of the 14 MeV neutrons, and the other image measures the distribution of the 6-12 MeV neutrons. The combination of these two images has provided data on the size and shape of the burning plasma within the compressed capsule, as well as a measure of the quantity and spatial distribution of the cold fuel surrounding this core. Images have been collected for the majority of the experiments performed as part of the ignition campaign. Results from this data have been used to estimate a burn-averaged fuel assembly as well as providing performance metrics to gauge progress towards ignition. This data set and our interpretation are presented. C1 [Merrill, F. E.; Danly, C. R.; Grim, G. P.; Guler, N.; Volegov, P. L.; Wilde, C. H.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. [Fittinghoff, D. N.] Lawrence Livermore Natl Lab, POB 808, Livermore, CA USA. RP Merrill, FE (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. EM fmerrill@lanl.gov NR 8 TC 0 Z9 0 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012064 DI 10.1088/1742-6596/688/1/012064 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100064 ER PT S AU Morita, T Kugland, NL Wan, W Crowston, R Drake, RP Fiuza, F Gregori, G Huntington, C Ishikawa, T Koenig, M Kuranz, C Levy, MC Martinez, D Meinecke, J Miniati, F Murphy, CD Pelka, A Plechaty, C Presura, R Quiros, N Remington, BA Reville, B Ross, JS Ryutov, DD Sakawa, Y Steele, L Takabe, H Yamaura, Y Woolsey, N Park, HS AF Morita, T. Kugland, N. L. Wan, W. Crowston, R. Drake, R. P. Fiuza, F. Gregori, G. Huntington, C. Ishikawa, T. Koenig, M. Kuranz, C. Levy, M. C. Martinez, D. Meinecke, J. Miniati, F. Murphy, C. D. Pelka, A. Plechaty, C. Presura, R. Quiros, N. Remington, B. A. Reville, B. Ross, J. S. Ryutov, D. D. Sakawa, Y. Steele, L. Takabe, H. Yamaura, Y. Woolsey, N. Park, H. -S. GP IOP TI Proton imaging of an electrostatic field structure formed in laser-produced counter-streaming plasmas SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID EARTHS BOW SHOCK; SUPERNOVA REMNANT; ACCELERATION; EVENTS AB We report the measurements of electrostatic field structures associated with an electrostatic shock formed in laser-produced counter-streaming plasmas with proton imaging. The thickness of the electrostatic structure is estimated from proton images with different proton kinetic energies from 4.7 MeV to 10.7 MeV. The width of the transition region is characterized by electron scale length in the laser -produced plasma, suggesting that the field structure is formed due to a collisionless electrostatic shock. C1 [Morita, T.] Kyushu Univ, Fac Engn Sci, Dept Energy Engn Sci, 6-1 Kasuga Koen, Kasuga, Fukuoka 8168580, Japan. [Kugland, N. L.; Fiuza, F.; Huntington, C.; Levy, M. C.; Martinez, D.; Plechaty, C.; Remington, B. A.; Ross, J. S.; Ryutov, D. D.; Park, H. -S.] Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94550 USA. [Wan, W.; Drake, R. P.; Kuranz, C.] Univ Michigan, Dept Atmospher Ocean & Space Sci, Ann Arbor, MI 48109 USA. [Crowston, R.; Woolsey, N.] Univ York, York YO10 5DD, N Yorkshire, England. [Gregori, G.; Meinecke, J.] Univ Oxford, Dept Phys, Parks Rd, Oxford OX1 3PU, England. [Ishikawa, T.; Yamaura, Y.] Osaka Univ, Grad Sch Sci, 1-1 Machikane Yama, Toyonaka, Osaka 5600043, Japan. [Koenig, M.; Pelka, A.] Univ Paris 06, Ecole Polytech, LULI, F-91128 Palaiseau, France. [Levy, M. C.] Rice Univ, Houston, TX 77251 USA. [Miniati, F.] ETH, Dept Phys, Wolfgang Pauli Str 27, CH-8093 Zurich, Switzerland. [Murphy, C. D.] Univ Nevada, Reno, NV 89557 USA. [Reville, B.] Queens Univ Belfast, Ctr Plasma Phys, Univ Rd, Belfast BT7, Antrim, North Ireland. [Sakawa, Y.; Takabe, H.] Osaka Univ, Inst Laser Engn, 2-6 Yamada Oka, Suita, Osaka 5650871, Japan. [Steele, L.] Univ Calif Davis, Davis, CA 95616 USA. RP Morita, T (reprint author), Kyushu Univ, Fac Engn Sci, Dept Energy Engn Sci, 6-1 Kasuga Koen, Kasuga, Fukuoka 8168580, Japan. EM morita@aees.kyushu-u.ac.jp RI Drake, R Paul/I-9218-2012; Sakawa, Youichi/J-5707-2016 OI Drake, R Paul/0000-0002-5450-9844; Sakawa, Youichi/0000-0003-4165-1048 NR 21 TC 0 Z9 0 U1 3 U2 11 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012071 DI 10.1088/1742-6596/688/1/012071 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100071 ER PT S AU Moses, EI Atherton, J Lagin, L Larson, D Keane, C MacGowan, B Patterson, R Spaeth, M Van Wonterghem, B Wegner, P Kauffman, R AF Moses, E. I. Atherton, J. Lagin, L. Larson, D. Keane, C. MacGowan, B. Patterson, R. Spaeth, M. Van Wonterghem, B. Wegner, P. Kauffman, R. GP IOP TI The National Ignition Facility: Transition to a User Facility SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID FUSION AB The National Ignition Facility (NIF) at Lawrence Livermore National Laboratory (LLNL) has been operational since March 2009 and has been transitioning to a user facility supporting ignition science, high energy density science (HEDS), national security applications, and fundamental science. The facility has achieved its design goal of 1.8 MJ and 500 TW of 3 omega light on target, and has performed target experiments with 1.9 MJ at peak powers of 410 TW. The facility is on track to perform over 200 target shots this year in support of all of its user communities. The facility has nearly 60 diagnostic systems operational and has shown flexibility in laser pulse shape and performance to meet the requirements of its multiple users. Progress continues on its goal of demonstrating thermonuclear burn in the laboratory. It has performed over 40 indirect-drive experiments with cryogenic-layered capsules. New platforms are being developed for HEDS and fundamental science. Equation-of-state and material strength experiments have been done on a number of materials with pressures of over 50 MBars obtained in diamond, conditions never previously encountered in the laboratory and similar to those found in planetary interiors. Experiments are also in progress investigating radiation transport, hydrodynamic instabilities, and direct drive implosions. NIF continues to develop as an experimental facility. Advanced Radiographic Capability (ARC) is now being installed on NIF for producing high-energy radiographs of the imploded cores of ignition targets and for short pulse laser-plasma interaction experiments. One NIF beam is planned for conversion to two picosecond beams in 2014. Other new diagnostics such as x-ray Thomson scattering, low energy neutron spectrometer, and multi-layer reflecting x-ray optics are also planned. Incremental improvements in laser performance such as improved optics damage performance, beam balance, and back reflection control are being pursued. C1 [Moses, E. I.; Atherton, J.; Lagin, L.; Larson, D.; Keane, C.; MacGowan, B.; Patterson, R.; Spaeth, M.; Van Wonterghem, B.; Wegner, P.; Kauffman, R.] Lawrence Livermore Natl Lab, Livermore, CA 94450 USA. RP Moses, EI (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94450 USA. EM moses1@llnl.gov NR 18 TC 1 Z9 1 U1 6 U2 7 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012073 DI 10.1088/1742-6596/688/1/012073 PG 9 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100073 ER PT S AU Murphy, TJ Kyrala, GA Krasheninnikova, NS Bradley, PA Cobble, JA Tregillis, IL Obrey, KAD Baumgaertel, JA Hsu, SC Shah, RC Hakel, P Kline, JL Schmitt, MJ Kanzleiter, RJ Batha, SH Wallace, RJ Bhandarkar, S Fitzsimmons, P Hoppe, M Nikroo, A McKenty, P AF Murphy, T. J. Kyrala, G. A. Krasheninnikova, N. S. Bradley, P. A. Cobble, J. A. Tregillis, I. L. Obrey, K. A. D. Baumgaertel, J. A. Hsu, S. C. Shah, R. C. Hakel, P. Kline, J. L. Schmitt, M. J. Kanzleiter, R. J. Batha, S. H. Wallace, R. J. Bhandarkar, S. Fitzsimmons, P. Hoppe, M. Nikroo, A. McKenty, P. GP IOP TI Development of a polar direct drive platform for mix and burn experiments on the National Ignition Facility SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu AB Capsules driven with polar drive [1, 2] on the National Ignition Facility [3] are being used [4] to study mix in convergent geometry. In preparation for experiments that will utilize deuterated plastic shells with a pure tritium fill, hydrogen-filled capsules with copper doped deuterated layers have been imploded on NIF to provide spectroscopic and nuclear measurements of capsule performance. Experiments have shown that the mix region, when composed of shell material doped with about 1% copper (by atom), reaches temperatures of about 2 keV, while undoped mixed regions reach about 3 keV. Based on the yield from these implosions, we estimate the thickness of CD that mixed into the gas as between about 0.25 and 0.43 mu\m of the inner capsule surface, corresponding to about 5 to 9 mu g of material. Using 5 atm of tritium as the fill gas should result in over 1013 DT neutrons being produced, which is sufficient for neutron imaging [5]. C1 [Murphy, T. J.; Kyrala, G. A.; Krasheninnikova, N. S.; Bradley, P. A.; Cobble, J. A.; Tregillis, I. L.; Obrey, K. A. D.; Baumgaertel, J. A.; Hsu, S. C.; Shah, R. C.; Hakel, P.; Kline, J. L.; Schmitt, M. J.; Kanzleiter, R. J.; Batha, S. H.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. [Wallace, R. J.; Bhandarkar, S.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. [Fitzsimmons, P.; Hoppe, M.; Nikroo, A.] Gen Atom, POB 85608, San Diego, CA 92186 USA. [McKenty, P.] Univ Rochester, Laser Energet Lab, 250 E River Rd, Rochester, NY 14623 USA. RP Murphy, TJ (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. EM tjmurphy@lanl.gov RI Murphy, Thomas/F-3101-2014; OI Murphy, Thomas/0000-0002-6137-9873; Hakel, Peter/0000-0002-7936-4231; Schmitt, Mark/0000-0002-0197-9180; Bradley, Paul/0000-0001-6229-6677; Hsu, Scott/0000-0002-6737-4934 NR 17 TC 0 Z9 0 U1 1 U2 4 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012075 DI 10.1088/1742-6596/688/1/012075 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100075 ER PT S AU Park, HS Ross, JS Huntington, CM Fiuza, F Ryutov, D Casey, D Drake, RP Fiksel, G Froula, D Gregori, G Kugland, NL Kuranz, C Levy, MC Li, CK Meinecke, J Morita, T Petrasso, R Plechaty, C Remington, B Sakawa, Y Spitkovsky, A Takabe, H Zylstra, AB AF Park, Hye-Sook Ross, J. S. Huntington, C. M. Fiuza, F. Ryutov, D. Casey, D. Drake, R. P. Fiksel, G. Froula, D. Gregori, G. Kugland, N. L. Kuranz, C. Levy, M. C. Li, C. K. Meinecke, J. Morita, T. Petrasso, R. Plechaty, C. Remington, B. Sakawa, Y. Spitkovsky, A. Takabe, H. Zylstra, A. B. GP IOP TI Laboratory astrophysical collisionless shock experiments on Omega and NIF SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID PLASMA AB We are performing scaled astrophysics experiments on Omega and on NIF. Laser driven counter-streaming interpenetrating supersonic plasma flows can be studied to understand astrophysical electromagnetic plasma phenomena in a controlled laboratory setting. In our Omega experiments, the counter-streaming flow plasma state is measured using Thomson scattering diagnostics, demonstrating the plasma flows are indeed super-sonic and in the collisionless regime. We observe a surprising additional electron and ion heating from ion drag force in the double flow experiments that are attributed to the ion drag force and electrostatic instabilities. [1] A proton probe is used to image the electric and magnetic fields. We observe unexpected large, stable and reproducible electromagnetic field structures that arise in the counter-streaming flows [2]. The Biermann battery magnetic field generated near the target plane, advected along the flows, and recompressed near the midplane explains the cause of such self-organizing field structures [3]. A (DHe)-He-3 implosion proton probe image showed very clear filamentary structures; three-dimensional Particle-In-Cell simulations and simulated proton radiography images indicate that these filamentary structures are generated by Weibel instabilities and that the magnetization level (ratio of magnetic energy over kinetic energy in the system) is similar to 0.01 [4]. These findings have very high astrophysical relevance and significant implications. We expect to observe true collisionless shock formation when we use >100 kJ laser energy on NIF. C1 [Park, Hye-Sook; Ross, J. S.; Huntington, C. M.; Fiuza, F.; Ryutov, D.; Casey, D.; Levy, M. C.; Plechaty, C.; Remington, B.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA USA. [Drake, R. P.; Kuranz, C.] Univ Michigan, Dept Atmospher Ocean & Space Sci, Ann Arbor, MI 48109 USA. [Fiksel, G.; Froula, D.] Univ Rochester, Laser Energet Lab, Rochester, NY USA. [Gregori, G.; Meinecke, J.] Univ Oxford, Oxford, England. [Kugland, N. L.] Lam Res Corp, 4400 Cushing Pkwy, Fremont, CA USA. [Li, C. K.; Petrasso, R.; Zylstra, A. B.] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Morita, T.; Sakawa, Y.; Takabe, H.] Osaka Univ, Inst Laser Engn, Osaka, Japan. [Spitkovsky, A.] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA. [Levy, M. C.] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA. RP Park, HS (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA USA. EM park1@llnl.gov RI Drake, R Paul/I-9218-2012; Sakawa, Youichi/J-5707-2016 OI Drake, R Paul/0000-0002-5450-9844; Sakawa, Youichi/0000-0003-4165-1048 NR 12 TC 0 Z9 0 U1 2 U2 10 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012084 DI 10.1088/1742-6596/688/1/012084 PG 6 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100084 ER PT S AU Radha, PB Goncharov, VN Hohenberger, M Sangster, TC Betti, R Craxton, RS Edgell, DH Epstein, R Froula, DH Marozas, JA Marshall, FJ McCrory, RL McKenty, PW Meyerhofer, DD Michel, DT Hu, SX Seka, W Shvydky, A Skupsky, S Frenje, JA Gatu-Johnson, M Petrasso, RD Ma, T Le Pape, S Mackinnon, AJ AF Radha, P. B. Goncharov, V. N. Hohenberger, M. Sangster, T. C. Betti, R. Craxton, R. S. Edgell, D. H. Epstein, R. Froula, D. H. Marozas, J. A. Marshall, F. J. McCrory, R. L. McKenty, P. W. Meyerhofer, D. D. Michel, D. T. Hu, S. X. Seka, W. Shvydky, A. Skupsky, S. Frenje, J. A. Gatu-Johnson, M. Petrasso, R. D. Ma, T. Le Pape, S. Mackinnon, A. J. GP IOP TI Direct-drive implosion physics: Results from OMEGA and the National Ignition Facility SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID LASER; LIGHT AB Direct-drive-implosion experiments from both OMEGA and the National Ignition Facility (NIF) are critical to gain confidence in ignition predictions on the NIF. Adequate performance of hydrodynamically scaled 1.8-MJ ignition designs must be obtained on OMEGA at 26 kJ. Implosions on the NIF must be used to identify and mitigate the effect of laser-plasma interactions (LPI's) on hydrodynamic parameters at the NIF scale. Results from spherically driven OMEGA cryogenic implosion experiments are described. Mitigation of nonuniformity sources and cross-beam energy transfer (CBET) is important for improving target performance on OMEGA. Initial polar-driven implosion experiments on the NIF have provided valuable measurements of trajectory and symmetry. Simulations that include the effect of CBET more closely reproduce the observed velocity. C1 [Radha, P. B.; Goncharov, V. N.; Hohenberger, M.; Sangster, T. C.; Betti, R.; Craxton, R. S.; Edgell, D. H.; Epstein, R.; Froula, D. H.; Marozas, J. A.; Marshall, F. J.; McCrory, R. L.; McKenty, P. W.; Meyerhofer, D. D.; Michel, D. T.; Hu, S. X.; Seka, W.; Shvydky, A.; Skupsky, S.] Univ Rochester, Laser Energet Lab, Rochester, NY USA. [Frenje, J. A.; Gatu-Johnson, M.; Petrasso, R. D.] MIT, Plasma Sci & Fus Ctr, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Ma, T.; Le Pape, S.; Mackinnon, A. J.] Lawrence Livermore Natl Lab, Livermore, CA USA. RP Radha, PB (reprint author), Univ Rochester, Laser Energet Lab, Rochester, NY USA. EM rbah@lle.rochester.edu NR 20 TC 0 Z9 0 U1 0 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012006 DI 10.1088/1742-6596/688/1/012006 PG 6 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100006 ER PT S AU Remington, BA Atherton, LJ Benedetti, LR Berzak-Hopkins, L Bradley, DK Callahan, DA Casey, DT Celliers, PM Cerjan, CJ Clark, DS Dewald, EL Dittrich, TR Dixit, SN Doppner, T Edgell, DH Edwards, MJ Epstein, R Frenje, J Gatu-Johnson, M Glenn, S Glenzer, SH Grim, G Haan, SW Hammel, BA Hamza, A Hicks, D Hsing, WW Hurricane, O Izumi, N Jones, OS Key, MH Khan, SF Kilkenny, JD Kline, JL Kyrala, GA Landen, OL Le Pape, S Lindl, JD Ma, T MacGowan, BJ Mackinnon, AJ MacPhee, AG Meezan, NB Moody, JD Moses, EI Nikroo, A Pak, A Parham, T Park, HS Patel, PK Petrasso, R Pino, J Ralph, JE Raman, K Regan, SP Robey, HF Ross, JS Spears, BK Smalyuk, VA Springer, PT Suter, LJ Tipton, R Tommasini, R Town, RP Weber, SV AF Remington, B. A. Atherton, L. J. Benedetti, L. R. Berzak-Hopkins, L. Bradley, D. K. Callahan, D. A. Casey, D. T. Celliers, P. M. Cerjan, C. J. Clark, D. S. Dewald, E. L. Dittrich, T. R. Dixit, S. N. Doeppner, T. Edgell, D. H. Edwards, M. J. Epstein, R. Frenje, J. Gatu-Johnson, M. Glenn, S. Glenzer, S. H. Grim, G. Haan, S. W. Hammel, B. A. Hamza, A. Hicks, D. Hsing, W. W. Hurricane, O. Izumi, N. Jones, O. S. Key, M. H. Khan, S. F. Kilkenny, J. D. Kline, J. L. Kyrala, G. A. Landen, O. L. Le Pape, S. Lindl, J. D. Ma, T. MacGowan, B. J. Mackinnon, A. J. MacPhee, A. G. Meezan, N. B. Moody, J. D. Moses, E. I. Nikroo, A. Pak, A. Parham, T. Park, H. -S. Patel, P. K. Petrasso, R. Pino, J. Ralph, J. E. Raman, K. Regan, S. P. Robey, H. F. Ross, J. S. Spears, B. K. Smalyuk, V. A. Springer, P. T. Suter, L. J. Tipton, R. Tommasini, R. Town, R. P. Weber, S. V. GP IOP TI Hydrodynamic instabilities and mix studies on NIF: predictions, observations, and a path forward SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID RAYLEIGH-TAYLOR INSTABILITY; NONLINEAR EVOLUTION; LASER-FUSION; SINGLE-MODE; GROWTH; NOVA; STABILITY AB The goals of the Mix Campaign are to determine how mix affects performance, locate the "mix cliff", locate the source of the mix, and develop mitigation methods that allow performance to be increased. We have used several different drive pulse shapes and capsule designs in the Mix Campaign, to understand sensitivity to drive peak power, level of coast, rise time to peak power, adiabat, and dopant level in the capsule. Ablator material mixing into the hot spot has been shown conclusively with x-ray spectroscopy. The observed neutron yield drops steeply when the hot spot mix mass becomes too large. The mix appears to be driven by ablation-front Rayleigh-Taylor instabilities. A high foot, higher adiabat drive has a more stable ablation front and has allowed the mix mass in the hot spot to be reduced significantly. Two recent high foot shots achieved neutron yields > 10(15) and measured neutron yield over clean 1D simulation (YOC) > 50%, which was one of the central goals of the Mix Campaign. C1 [Remington, B. A.; Atherton, L. J.; Benedetti, L. R.; Berzak-Hopkins, L.; Bradley, D. K.; Callahan, D. A.; Casey, D. T.; Celliers, P. M.; Cerjan, C. J.; Clark, D. S.; Dewald, E. L.; Dittrich, T. R.; Dixit, S. N.; Doeppner, T.; Edgell, D. H.; Edwards, M. J.; Glenn, S.; Haan, S. W.; Hammel, B. A.; Hamza, A.; Hicks, D.; Hsing, W. W.; Hurricane, O.; Izumi, N.; Jones, O. S.; Key, M. H.; Khan, S. F.; Landen, O. L.; Le Pape, S.; Lindl, J. D.; Ma, T.; MacGowan, B. J.; Mackinnon, A. J.; MacPhee, A. G.; Meezan, N. B.; Moody, J. D.; Moses, E. I.; Pak, A.; Parham, T.; Park, H. -S.; Patel, P. K.; Pino, J.; Ralph, J. E.; Raman, K.; Robey, H. F.; Ross, J. S.; Spears, B. K.; Smalyuk, V. A.; Springer, P. T.; Suter, L. J.; Tipton, R.; Tommasini, R.; Town, R. P.; Weber, S. V.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. [Epstein, R.; Regan, S. P.] Univ Rochester, Laser Energet Lab, 250 E River Rd, Rochester, NY 14623 USA. [Frenje, J.; Gatu-Johnson, M.] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Glenzer, S. H.] SLAC Natl Accelerator Lab, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. [Grim, G.; Kline, J. L.; Kyrala, G. A.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Kilkenny, J. D.; Nikroo, A.] Gen Atom Co, 3550 Gen Atom Court, San Diego, CA 92186 USA. RP Remington, BA (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. RI IZUMI, Nobuhiko/J-8487-2016; Patel, Pravesh/E-1400-2011; Tommasini, Riccardo/A-8214-2009; OI IZUMI, Nobuhiko/0000-0003-1114-597X; Tommasini, Riccardo/0000-0002-1070-3565; Hicks, Damien/0000-0001-8322-9983 NR 33 TC 1 Z9 1 U1 1 U2 8 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012090 DI 10.1088/1742-6596/688/1/012090 PG 6 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100090 ER PT S AU Robey, HF Celliers, PM Moody, JD Sater, J Parham, T Kozioziemski, B Dylla-Spears, R Ross, JS LePape, S Ralph, JE Hohenberger, M Dewald, EL Hopkins, LB Kroll, JJ Yoxall, BE Hamza, AV Boehly, TR Nikroo, A Landen, OL Edwards, MJ AF Robey, H. F. Celliers, P. M. Moody, J. D. Sater, J. Parham, T. Kozioziemski, B. Dylla-Spears, R. Ross, J. S. LePape, S. Ralph, J. E. Hohenberger, M. Dewald, E. L. Hopkins, L. Berzak Kroll, J. J. Yoxall, B. E. Hamza, A. V. Boehly, T. R. Nikroo, A. Landen, O. L. Edwards, M. J. GP IOP TI Advances in shock timing experiments on the National Ignition Facility SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID TARGETS AB Recent advances in shock timing experiments and analysis techniques now enable shock measurements to be performed in cryogenic deuterium-tritium (DT) ice layered capsule implosions on the National Ignition Facility (NIF). Previous measurements of shock timing in inertial confinement fusion (ICF) implosions were performed in surrogate targets, where the solid DT ice shell and central DT gas were replaced with a continuous liquid deuterium (D2) fill. These previous experiments pose two surrogacy issues: a material surrogacy due to the difference of species (D2 vs. DT) and densities of the materials used and a geometric surrogacy due to presence of an additional interface (ice/gas) previously absent in the liquid-filled targets. This report presents experimental data and a new analysis method for validating the assumptions underlying this surrogate technique. C1 [Robey, H. F.; Celliers, P. M.; Moody, J. D.; Sater, J.; Parham, T.; Kozioziemski, B.; Dylla-Spears, R.; Ross, J. S.; LePape, S.; Ralph, J. E.; Dewald, E. L.; Hopkins, L. Berzak; Kroll, J. J.; Yoxall, B. E.; Hamza, A. V.; Landen, O. L.; Edwards, M. J.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. [Hohenberger, M.; Boehly, T. R.] Univ Rochester, Laser Energet Lab, 250 E River Rd, Rochester, NY 14623 USA. [Nikroo, A.] Gen Atom Co, 3550 Gen Atom Court, San Diego, CA 92186 USA. RP Robey, HF (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. NR 18 TC 1 Z9 1 U1 0 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012092 DI 10.1088/1742-6596/688/1/012092 PG 6 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100092 ER PT S AU Roth, M Jung, D Falk, K Guler, N Deppert, O Devlin, M Favalli, A Fernandez, J Gautier, DC Geissel, M Haight, R Hamilton, CE Hegelich, BM Johnson, RP Kleinschmidt, A Merrill, F Schaumann, G Schoenberg, K Schollmeier, M Shimada, T Taddeucci, T Tybo, JL Wagner, F Wender, SA Wilde, CH Wurden, GA AF Roth, M. Jung, D. Falk, K. Guler, N. Deppert, O. Devlin, M. Favalli, A. Fernandez, J. Gautier, D. C. Geissel, M. Haight, R. Hamilton, C. E. Hegelich, B. M. Johnson, R. P. Kleinschmidt, A. Merrill, F. Schaumann, G. Schoenberg, K. Schollmeier, M. Shimada, T. Taddeucci, T. Tybo, J. L. Wagner, F. Wender, S. A. Wilde, C. H. Wurden, G. A. GP IOP TI A bright neutron source driven by relativistic transparency of solids SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID LASER; PULSES AB Neutrons are a unique tool to alter and diagnose material properties and excite nuclear reactions with a large field of applications. It has been stated over the last years, that there is a growing need for intense, pulsed neutron sources, either fast or moderated neutrons for the scientific community. Accelerator based spallation sources provide unprecedented neutron fluxes, but could be complemented by novel sources with higher peak brightness that are more compact. Lasers offer the prospect of generating a very compact neutron source of high peak brightness that could be linked to other facilities more easily. We present experimental results on the first short pulse laser driven neutron source powerful enough for applications in radiography. For the first time an acceleration mechanism (BOA) based on the concept of relativistic transparency has been used to generate neutrons. This mechanism not only provides much higher particle energies, but also accelerated the entire target volume, thereby circumventing the need for complicated target treatment and no longer limited to protons as an intense ion source. As a consequence we have demonstrated a new record in laser-neutron production, not only in numbers, but also in energy and directionality based on an intense deuteron beam. The beam contained, for the first time, neutrons with energies in excess of 100 MeV and showed pronounced directionality, which makes then extremely useful for a variety of applications. The results also address a larger community as it paves the way to use short pulse lasers as a neutron source. They can open up neutron research to a broad academic community including material science, biology, medicine and high energy density physics as laser systems become more easily available to universities and therefore can complement large scale facilities like reactors or particle accelerators. We believe that this has the potential to increase the user community for neutron research largely. C1 [Roth, M.; Deppert, O.; Kleinschmidt, A.; Schaumann, G.; Wagner, F.] Tech Univ Darmstadt, Petersenstr 30, D-64289 Darmstadt, Germany. [Roth, M.; Jung, D.; Falk, K.; Guler, N.; Devlin, M.; Favalli, A.; Fernandez, J.; Gautier, D. C.; Haight, R.; Hamilton, C. E.; Johnson, R. P.; Merrill, F.; Schoenberg, K.; Shimada, T.; Taddeucci, T.; Tybo, J. L.; Wender, S. A.; Wilde, C. H.; Wurden, G. A.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Geissel, M.; Schollmeier, M.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Hegelich, B. M.] Univ Texas Austin, Austin, TX 78712 USA. RP Roth, M (reprint author), Tech Univ Darmstadt, Petersenstr 30, D-64289 Darmstadt, Germany. EM markus.roth@physik.tu-darmstadt.de RI Wurden, Glen/A-1921-2017; Fernandez, Juan/H-3268-2011; Devlin, Matthew/B-5089-2013; OI Wurden, Glen/0000-0003-2991-1484; Fernandez, Juan/0000-0002-1438-1815; Devlin, Matthew/0000-0002-6948-2154; Hamilton, Christopher/0000-0002-1605-5992; Falk, Katerina/0000-0001-5975-776X; Wender, Stephen/0000-0002-2446-5115 NR 17 TC 0 Z9 0 U1 4 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012094 DI 10.1088/1742-6596/688/1/012094 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100094 ER PT S AU Simakov, AN Wilson, DC Yi, SA Kline, JL Salmonson, JD Clark, DS Milovich, JL Marinak, MM AF Simakov, A. N. Wilson, D. C. Yi, S. A. Kline, J. L. Salmonson, J. D. Clark, D. S. Milovich, J. L. Marinak, M. M. GP IOP TI Beryllium ignition target design for indirect drive NIF experiments SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu AB Beryllium (Be) ablator offers multiple advantages over carbon based ablators for indirectly driven NIF ICF ignition targets. These are higher mass ablation rate, ablation pressure and ablation velocity, lower capsule albedo, and higher thermal conductivity at cryogenic temperatures. Such advantages can be used to improve the target robustness and performance. While previous NIF Be target designs exist, they were obtained a long time ago and do not incorporate the latest improved physical understanding and models based upon NIF experiments. Herein, we propose a new NIF Be ignition target design at 1.45 MJ, 430 TW that takes all this knowledge into account. C1 [Simakov, A. N.; Wilson, D. C.; Yi, S. A.; Kline, J. L.] Los Alamos Natl Lab, Los Alamos, NM USA. [Salmonson, J. D.; Clark, D. S.; Milovich, J. L.; Marinak, M. M.] Lawrence Livermore Natl Lab, Livermore, CA USA. RP Simakov, AN (reprint author), Los Alamos Natl Lab, Los Alamos, NM USA. EM simakov@lanl.gov OI Simakov, Andrei/0000-0001-7064-9153; Kline, John/0000-0002-2271-9919 NR 9 TC 0 Z9 0 U1 1 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012110 DI 10.1088/1742-6596/688/1/012110 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100110 ER PT S AU Smalyuk, VA Caggiano, J Casey, D Cerjan, C Clark, DS Edwards, J Grim, G Haan, SW Hammel, BA Hamza, A Hsing, W Hurricane, O Kilkenny, J Kline, J Knauer, J Landen, O McNaney, J Mintz, M Nikroo, A Parham, T Park, HS Pino, J Raman, K Remington, BA Robey, HF Rowley, D Tipton, R Weber, S Yeamans, C AF Smalyuk, V. A. Caggiano, J. Casey, D. Cerjan, C. Clark, D. S. Edwards, J. Grim, G. Haan, S. W. Hammel, B. A. Hamza, A. Hsing, W. Hurricane, O. Kilkenny, J. Kline, J. Knauer, J. Landen, O. McNaney, J. Mintz, M. Nikroo, A. Parham, T. Park, H. -S. Pino, J. Raman, K. Remington, B. A. Robey, H. F. Rowley, D. Tipton, R. Weber, S. Yeamans, C. GP IOP TI Hydrodynamic growth and mix experiments at National Ignition Facility SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu AB Hydrodynamic growth and its effects on implosion performance and mix were studied at the National Ignition Facility (NIF). Spherical shells with pre-imposed 2D modulations were used to measure Rayleigh-Taylor (RT) instability growth in the acceleration phase of implosions using in-flight x-ray radiography. In addition, implosion performance and mix have been studied at peak compression using plastic shells filled with tritium gas and imbedding localized CD diagnostic layer in various locations in the ablator. Neutron yield and ion temperature of the DT fusion reactions were used as a measure of shell-gas mix, while neutron yield of the TT fusion reaction was used as a measure of implosion performance. The results have indicated that the low-mode hydrodynamic instabilities due to surface roughness were the primary culprits to yield degradation, with atomic ablator-gas mix playing a secondary role. C1 [Smalyuk, V. A.; Caggiano, J.; Casey, D.; Cerjan, C.; Clark, D. S.; Edwards, J.; Haan, S. W.; Hammel, B. A.; Hamza, A.; Hsing, W.; Hurricane, O.; Landen, O.; McNaney, J.; Mintz, M.; Parham, T.; Park, H. -S.; Pino, J.; Raman, K.; Remington, B. A.; Robey, H. F.; Rowley, D.; Tipton, R.; Weber, S.; Yeamans, C.] Lawrence Livermore Natl Lab, NIF Directorate, Livermore, CA 94550 USA. [Grim, G.; Kline, J.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. [Kilkenny, J.; Nikroo, A.] Gen Atom Co, San Diego, CA 92186 USA. [Knauer, J.] Univ Rochester, Laser Energet Lab, 250 E River Rd, Rochester, NY 14623 USA. RP Smalyuk, VA (reprint author), Lawrence Livermore Natl Lab, NIF Directorate, Livermore, CA 94550 USA. NR 6 TC 2 Z9 2 U1 0 U2 5 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012113 DI 10.1088/1742-6596/688/1/012113 PG 5 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100113 ER PT S AU Tang, XZ Guo, ZH Kagan, G McDevitt, C Srinivasan, B AF Tang, Xian-Zhu Guo, Zehua Kagan, Grigory McDevitt, Christopher Srinivasan, Bhuvana GP IOP TI Plasma physics effects on thermonuclear burn rate in the presence of hydrodynamic mix SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu AB Hydrodynamic mix can significantly degrade thermonuclear burn rate in an inertial confinement fusion (ICF) target. Successful mitigation requires a detailed understanding of the physical mechanisms by which mix affects burn. Here we summarize the roles of three distinct plasma physics effects on burn rate. The first is the well-known effect of enhanced thermal energy loss from the hot spot and the mitigating role of self-generated or externally-applied magnetic field. The second is the fuel ion separation via inter-species ion diffusion driven by the powerful thermodynamic forces exacerbated by mix during the implosion process. The third is the fusion reactivity modification by fast ion transport in a mix-dominated ICF target, where hot plasma is intermingled with cold fuel. C1 [Tang, Xian-Zhu; Guo, Zehua; Kagan, Grigory; McDevitt, Christopher; Srinivasan, Bhuvana] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Tang, XZ (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM xtang@lanl.gov OI McDevitt, Christopher/0000-0002-3674-2909 NR 19 TC 0 Z9 0 U1 1 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012123 DI 10.1088/1742-6596/688/1/012123 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100123 ER PT S AU Willingale, L Nilson, PM Zulick, C Chen, H Craxton, RS Cobble, J Maksimchuk, A Norreys, PA Sangster, TC Scott, RHH Stoeckl, C AF Willingale, L. Nilson, P. M. Zulick, C. Chen, H. Craxton, R. S. Cobble, J. Maksimchuk, A. Norreys, P. A. Sangster, T. C. Scott, R. H. H. Stoeckl, C. GP IOP TI Relativistic intensity laser interactions with low-density plasmas SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID UNDERDENSE PLASMAS; CHANNEL FORMATION; PULSE; BEAMS AB We perform relativistic-intensity laser experiments using the Omega EP laser to investigate channeling phenomena and particle acceleration in underdense plasmas. A fundamental understanding of these processes is of importance to the hole-boring fast ignition scheme for inertial confinement fusion. Proton probing was used to image the electromagnetic fields formed as the Omega EP laser pulse generated a channel through underdense plasma. Filamentation of the channel was observed, followed by self-correction into a single channel. The channel radius as a function of time was found to be in reasonable agreement with momentum conserving snowplough models. C1 [Willingale, L.; Zulick, C.; Maksimchuk, A.] Univ Michigan, Ctr Ultrafast Opt Sci, 2200 Bonisteel Blvd, Ann Arbor, MI 48109 USA. [Nilson, P. M.; Craxton, R. S.; Sangster, T. C.; Stoeckl, C.] Univ Rochester, Laser Energet Lab, 250 E River Rd, Rochester, NY 14623 USA. [Chen, H.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Cobble, J.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Norreys, P. A.; Scott, R. H. H.] Rutherford Appleton Lab, Cent Laser Facil, Didcot, Oxon, England. RP Willingale, L (reprint author), Univ Michigan, Ctr Ultrafast Opt Sci, 2200 Bonisteel Blvd, Ann Arbor, MI 48109 USA. EM wlouise@umich.edu NR 29 TC 1 Z9 1 U1 2 U2 5 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 AR 012126 DI 10.1088/1742-6596/688/1/012126 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100126 ER PT S AU Zhang, Z Nishimura, H Fujioka, S Arikawa, Y Nakai, M Chen, H Park, J Williams, GJ Ozaki, T Shiraga, H Kojima, S Johzaki, T Sunahara, A Miyanaga, N Kawanaka, J Nakata, Y Jitsuno, T Azechi, H AF Zhang, Z. Nishimura, H. Fujioka, S. Arikawa, Y. Nakai, M. Chen, H. Park, J. Williams, G. J. Ozaki, T. Shiraga, H. Kojima, S. Johzaki, T. Sunahara, A. Miyanaga, N. Kawanaka, J. Nakata, Y. Jitsuno, T. Azechi, H. GP IOP TI Quantitative K alpha line spectroscopy for energy transport in ultra-intense laser plasma interaction SO 8TH INTERNATIONAL CONFERENCE ON INERTIAL FUSION SCIENCES AND APPLICATIONS (IFSA 2013) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 8th International Conference on Inertial Fusion Sciences and Applications (IFSA) CY SEP 08-13, 2013 CL Nara, JAPAN SP Osaka Univ, Inst Laser Engn, Univ California, Inst Laser Plasmas, Natl Inst Fus Sci, Japan Atom Energy Agcy, Kansai Photon Sci Inst, Commemorat Org Japan World Exposit 70, Inertial Fus Energy Forum, Japan Soc Promot Sci, Matsuo Fdn, Nara Visitors Bur, Ogasawara Fdn Promot Sci & Engn, Res Fdn Opto Sci & Technol, Res Fdn Electrotechnol Chubu ID IGNITION AB Absolute Ka line spectroscopy is proposed for studying laser-plasma interactions taking place in the cone-guided fast ignition targets. X-ray spectra ranging from 20 to 100 keV were quantitatively measured with a Laue spectrometer. The absolute sensitivities of the Laue spectrometer system were calibrated using pre-characterized laser-produced x-ray sources and radioisotopes. The integrated reflectivity for the crystal is in good agreement with predictions by an open code for x-ray diffraction. The energy transfer efficiency from incident laser beams to hot electrons, as the energy transfer agency, is derived as a consequence of this work. The absolute yield of Au and Ta Ka lines were measured in the fast ignition experimental campaign performed at Institute of Laser Engineering, Osaka University. Applying the hot electron spectrum information from the electron spectrometer, an energy transfer efficiency of the incident LFEX [1], a kJ-class PW laser, to hot electrons was derived for a planar and cone-guided geometry. C1 [Zhang, Z.; Nishimura, H.; Fujioka, S.; Arikawa, Y.; Nakai, M.; Shiraga, H.; Kojima, S.; Miyanaga, N.; Kawanaka, J.; Nakata, Y.; Jitsuno, T.; Azechi, H.] Osaka Univ, Inst Laser Engn, 2-6 Yamada Oka, Suita, Osaka 5650871, Japan. [Chen, H.; Park, J.; Williams, G. J.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Ozaki, T.] Inst Laser Technol, 2-6 Yamada Oka, Suita, Osaka 5650871, Japan. Hiroshima Univ, Grad Sch Engn, 1-4-1 Kagamiyama, Higashihiroshima 7398527, Japan. [Johzaki, T.] Inst Laser Technol, 2-6 Yamadaoka, Suita, Osaka 5650871, Japan. RP Zhang, Z (reprint author), Osaka Univ, Inst Laser Engn, 2-6 Yamada Oka, Suita, Osaka 5650871, Japan. EM zhang-z@ile.osaka-u.ac.jp RI Nakai, Mitsuo/I-6758-2015; Nishimura, Hiroaki/I-4908-2015 OI Nakai, Mitsuo/0000-0001-6076-756X; NR 5 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 688 PG 4 WC Astronomy & Astrophysics; Physics, Applied SC Astronomy & Astrophysics; Physics GA BE8AT UT WOS:000376159100132 ER PT S AU Bhattarai, S Neureuther, AR Naulleau, PP AF Bhattarai, Suchit Neureuther, Andrew R. Naulleau, Patrick P. BE Hohle, CK Younkin, TR TI Study of Energy Delivery and Mean Free Path of Low Energy Electrons in EUV Resists SO ADVANCES IN PATTERNING MATERIALS AND PROCESSES XXXIII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Advances in Patterning Materials and Processes XXXIII CY FEB 22-25, 2016 CL San Jose, CA SP SPIE, Tokyo Ohka Kogyo Co DE Low energy electron microscopy (LEEM); electron energy loss spectroscopy; inelastic mean free path; dielectric theory of scattering AB The relative importance of secondary electrons in delivering energy in photoresist films was assessed by performing large area exposures and by quantifying the inelastic mean free path of electrons in a leading chemically amplified positive tone EUV resist. A low energy electron microscope was used to directly pattern large (similar to 15 mu mx 20 mu m) features with 15-80 eV electrons followed by analyzing the resulting dissolution rate contrast curve data. In the 40 to 80 eV regime the energy delivery was found to scale roughly proportionally with electron energy. In 15 to 30 eV regime however, this energy scaling did not explain the resist thickness loss data. The dose required to lower the resist thickness down to 20 nm was found to be 2-5X larger for 15 eV electrons than for 20, 25 and 30 eV electrons. Using scattering models from the literature including phonon scattering and optical data deduced electron energy loss spectroscopy and optical reflectometry, the inelastic mean free path values at energies between 10 eV and 92 eV range between about 2.8 and 0.6 nm respectively. C1 [Bhattarai, Suchit; Neureuther, Andrew R.] Univ Calif Berkeley, Dept EECS, Berkeley, CA 94720 USA. [Naulleau, Patrick P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr X Ray Opt, Berkeley, CA 94720 USA. RP Bhattarai, S (reprint author), Univ Calif Berkeley, Dept EECS, Berkeley, CA 94720 USA. NR 7 TC 1 Z9 1 U1 1 U2 1 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0014-0 J9 PROC SPIE PY 2016 VL 9779 AR 97790B DI 10.1117/12.2220390 PG 9 WC Materials Science, Multidisciplinary; Optics SC Materials Science; Optics GA BE9JJ UT WOS:000377659400006 ER PT S AU Burckel, DB AF Burckel, D. Bruce BE Hohle, CK Younkin, TR TI 3D-ICs created using oblique processing SO ADVANCES IN PATTERNING MATERIALS AND PROCESSES XXXIII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Advances in Patterning Materials and Processes XXXIII CY FEB 22-25, 2016 CL San Jose, CA SP SPIE, Tokyo Ohka Kogyo Co DE 3D-ICs; interconnects; oblique processing ID FABRICATION; CIRCUITS AB This paper demonstrates that another class of three-dimensional integrated circuits (3D-ICs) exists, distinct from through silicon via centric and monolithic 3D-ICs. Furthermore, it is possible to create devices that are 3D at the device level (i.e. with active channels oriented in each of the three coordinate axes), by performing standard CMOS fabrication operations at an angle with respect to the wafer surface into high aspect ratio silicon substrates using membrane projection lithography (MPL). MPL requires only minimal fixturing changes to standard CMOS equipment, and no change to current state-of-the-art lithography. Eliminating the constraint of 2D planar device architecture enables a wide range of new interconnect topologies which could help reduce interconnect resistance/capacitance, and potentially improve performance. C1 [Burckel, D. Bruce] Sandia Natl Labs, POB 5800, Albuquerque, NM 87106 USA. RP Burckel, DB (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87106 USA. NR 15 TC 0 Z9 0 U1 1 U2 1 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0014-0 J9 PROC SPIE PY 2016 VL 9779 AR 97790N DI 10.1117/12.2218696 PG 12 WC Materials Science, Multidisciplinary; Optics SC Materials Science; Optics GA BE9JJ UT WOS:000377659400017 ER PT S AU Grzeskowiak, S Narasimhan, A Wisehart, L Schad, J Neisser, M Ocola, LE Brainard, RL Denbeaux, G AF Grzeskowiak, Steven Narasimhan, Amrit Wisehart, Liam Schad, Jonathon Neisser, Mark Ocola, Leonidas E. Brainard, Robert L. Denbeaux, Greg BE Hohle, CK Younkin, TR TI Cross Sections of EUV PAGs: Influence of Concentration, Electron Energy, and Structure SO ADVANCES IN PATTERNING MATERIALS AND PROCESSES XXXIII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Advances in Patterning Materials and Processes XXXIII CY FEB 22-25, 2016 CL San Jose, CA SP SPIE, Tokyo Ohka Kogyo Co DE EUV; lithography; PAG; photoacid generator; outgassing; electrons; mass spectrometer AB Optimizing the photochemistry of extreme ultraviolet (EUV) photoresists should provide faster, more efficient resists which would lead to greater throughput in manufacturing. The fundamental reaction mechanisms in EUV resists are believed to be due to interactions with energetic electrons liberated by ionization. Identifying the likelihood (or cross section) of how these photoelectrons interact with resist components is critical to optimizing the performance of EUV resists. Chemically amplified resists utilize photoacid generators (PAGs) to improve sensitivity; measuring the cross section of electron induced decomposition of different PAGs will provide insight into developing new resist materials. To study the interactions of photoelectrons generated by EUV absorption, photoresists were exposed to electron beams at energies between 80 and 250 eV. The reactions between PAG molecules and electrons were measured using a mass spectrometer to monitor the levels of small molecules produced by PAG decomposition that outgassed from the film. Comparing the cross sections of a variety of PAG molecules can provide insight into the relationship between chemical structure and reactivity to the electrons in their environments. This research is a part of a larger SEMATECH research program to understand the fundamentals of resist exposures to help in the development of new, better performing EUV resists. C1 [Grzeskowiak, Steven; Narasimhan, Amrit; Wisehart, Liam; Schad, Jonathon; Brainard, Robert L.; Denbeaux, Greg] SUNY Albany, Coll Nanoscale Sci & Engn, Polytech Inst, 257 Fuller Rd, Albany, NY 12203 USA. [Neisser, Mark] SUNY Albany, Polytech Inst, SEMATECH, 257 Fuller Rd 2200, Albany, NY 12203 USA. [Ocola, Leonidas E.] Argonne Natl Lab, 9700 S Cass Ave, Lemont, IL 60439 USA. RP Grzeskowiak, S (reprint author), SUNY Albany, Coll Nanoscale Sci & Engn, Polytech Inst, 257 Fuller Rd, Albany, NY 12203 USA. EM sgrzeskowiak@sunypoly.edu OI Ocola, Leonidas/0000-0003-4990-1064 NR 10 TC 1 Z9 1 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0014-0 J9 PROC SPIE PY 2016 VL 9779 AR 97790C DI 10.1117/12.2219851 PG 9 WC Materials Science, Multidisciplinary; Optics SC Materials Science; Optics GA BE9JJ UT WOS:000377659400007 ER PT S AU Narasimhan, A Grzeskowiak, S Ostrander, J Schad, J Rebeyev, E Neisser, M Ocola, LE Denbeaux, G Brainard, RL AF Narasimhan, Amrit Grzeskowiak, Steven Ostrander, Jonathan Schad, Jonathon Rebeyev, Eliran Neisser, Mark Ocola, Leonidas E. Denbeaux, Greg Brainard, Robert L. BE Hohle, CK Younkin, TR TI Studying Electron-PAG Interactions using Electron-Induced Fluorescence SO ADVANCES IN PATTERNING MATERIALS AND PROCESSES XXXIII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Advances in Patterning Materials and Processes XXXIII CY FEB 22-25, 2016 CL San Jose, CA SP SPIE, Tokyo Ohka Kogyo Co DE EUV; electrons; PAG; internal excitation; fluorescence ID POLYSTYRENE; SPECTROSCOPY; ULTRAVIOLET AB In extreme ultraviolet (EUV) lithography, 92 eV photons are used to expose photoresists. Typical EUV resists are organic-based and chemically amplified using photoacid generators (PAGs). Upon exposure, PAGs produce acids which catalyze reactions that result in changes in solubility. In EUV lithography, photo-and secondary electrons (energies of 1080 eV) play a large role in PAG acid-production. Several mechanisms for electron-PAG interactions (e.g. electron trapping, and hole-initiated chemistry) have been proposed. The aim of this study is to explore another mechanism - internal excitation - in which a bound PAG electron can be excited by receiving energy from another energetic electron, causing a reaction that produces acid. This paper explores the mechanism of internal excitation through the analogous process of electron-induced fluorescence, in which an electron loses energy by transferring that energy to a molecule and that molecule emits a photon rather than decomposing. We will show and quantify electron-induced fluorescence of several fluorophores in polymer films to mimic resist materials, and use this information to refine our proposed mechanism. Relationships between the molecular structure of fluorophores and fluorescent quantum yield may aid in the development of novel PAGs for EUV lithography. C1 [Narasimhan, Amrit; Grzeskowiak, Steven; Ostrander, Jonathan; Schad, Jonathon; Rebeyev, Eliran; Denbeaux, Greg; Brainard, Robert L.] SUNY Polytech Inst, Coll Nanoscale Sci & Engn, 257 Fuller Rd, Albany, NY 12203 USA. [Neisser, Mark] SUNY Polytech Inst SEMATECH, 257 Fuller Rd, Albany, NY 12203 USA. [Ocola, Leonidas E.] Argonne Natl Lab, 9700 S Cass Ave, Lemont, IL 60439 USA. RP Narasimhan, A (reprint author), SUNY Polytech Inst, Coll Nanoscale Sci & Engn, 257 Fuller Rd, Albany, NY 12203 USA. EM rbrainard@sunypoly.edu OI Ocola, Leonidas/0000-0003-4990-1064 NR 22 TC 1 Z9 1 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0014-0 J9 PROC SPIE PY 2016 VL 9779 AR 97790F DI 10.1117/12.2219850 PG 16 WC Materials Science, Multidisciplinary; Optics SC Materials Science; Optics GA BE9JJ UT WOS:000377659400010 ER PT S AU Shaw, S Miller, KJ Colaux, JL Cademartiri, L AF Shaw, Santosh Miller, Kyle J. Colaux, Julien L. Cademartiri, Ludovico BE Hohle, CK Younkin, TR TI Optics-free lithography on colloidal nanocrystal assemblies SO ADVANCES IN PATTERNING MATERIALS AND PROCESSES XXXIII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Advances in Patterning Materials and Processes XXXIII CY FEB 22-25, 2016 CL San Jose, CA SP SPIE, Tokyo Ohka Kogyo Co DE colloids; nanoparticles; plasma; optics-free; lithography; nanocrystal plasma polymerization; self-assembly ID FILMS AB We describe a lithographic approach - Nanocrystal Plasma Polymerization (NPP)-based lithography (Figure 1) - where colloidal nanocrystal assemblies (CNAs) are used as the resist and, potentially, the active material. The patterning process is based on a change in the dispersibility of the CNAs in solvents as a result of the exposure to plasmas. Plasmas can etch the capping ligands from the exposed area. During the development step, the unexposed area of CNAs are redispersed leaving behind the patterned area. C1 [Shaw, Santosh; Miller, Kyle J.; Cademartiri, Ludovico] Iowa State Univ Sci & Technol, Dept Mat Sci & Engn, 2240 Hoover Hall, Ames, IA 50011 USA. [Colaux, Julien L.] Univ Surrey, Ion Beam Ctr, Guildford GU2 7XH, Surrey, England. [Cademartiri, Ludovico] US DOE, Ames Lab, Ames, IA 50011 USA. RP Cademartiri, L (reprint author), Iowa State Univ Sci & Technol, Dept Mat Sci & Engn, 2240 Hoover Hall, Ames, IA 50011 USA.; Cademartiri, L (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA. EM lcademar@iastate.edu RI Cademartiri, Ludovico/A-4142-2008 OI Cademartiri, Ludovico/0000-0001-8805-9434 NR 10 TC 1 Z9 1 U1 1 U2 2 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0014-0 J9 PROC SPIE PY 2016 VL 9779 AR 97791J DI 10.1117/12.2218792 PG 7 WC Materials Science, Multidisciplinary; Optics SC Materials Science; Optics GA BE9JJ UT WOS:000377659400041 ER PT J AU Sopori, B Devayajanam, S Basnyat, P AF Sopori, Bhushan Devayajanam, Srinivas Basnyat, Prakash TI Surface characteristics and damage distributions of diamond wire sawn wafers for silicon solar cells SO AIMS MATERIALS SCIENCE LA English DT Article DE sawing damage; diamond wire sawing; silicon wafers AB This paper describes surface characteristics, in terms of its morphology, roughness and near-surface damage of Si wafers cut by diamond wire sawing (DWS) of Si ingots under different cutting conditions. Diamond wire sawn Si wafers exhibit nearly-periodic surface features of different spatial wavelengths, which correspond to kinematics of various movements during wafering, such as ingot feed, wire reciprocation, and wire snap. The surface damage occurs in the form of frozen-in dislocations, phase changes, and microcracks. The in-depth damage was determined by conventional methods such as TEM, SEM and angle-polishing/defect-etching. However, because these methods only provide local information, we have also applied a new technique that determines average damage depth over a large area. This technique uses sequential measurement of the minority carrier lifetime after etching thin layers from the surfaces. The lateral spatial damage variations, which seem to be mainly related to wire reciprocation process, were observed by photoluminescence and minority carrier lifetime mapping. Our results show a strong correlation of damage depth on the diamond grit size and wire usage. C1 [Sopori, Bhushan; Devayajanam, Srinivas; Basnyat, Prakash] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Devayajanam, Srinivas; Basnyat, Prakash] New Jersey Inst Technol, Newark, NJ 07102 USA. RP Sopori, B (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM bhushan.sopori@nrel.gov NR 20 TC 0 Z9 0 U1 10 U2 11 PU AMER INST MATHEMATICAL SCIENCES-AIMS PI SPRINGFIELD PA PO BOX 2604, SPRINGFIELD, MO 65801-2604 USA SN 2372-0468 EI 2372-0484 J9 AIMS MATER SCI JI AIMS Mater. Sci. PY 2016 VL 3 IS 2 BP 669 EP 685 DI 10.3934/matersci.2016.2.669 PG 17 WC Materials Science, Multidisciplinary SC Materials Science GA DO3PG UT WOS:000377692900024 ER PT J AU Xiang, Z Ni, BB Zhou, C Zou, ZY Gu, XD Zhao, ZY Zhang, XG Zhang, XX Zhang, SY Li, XL Zuo, PB Spence, H Reeves, G AF Xiang, Zheng Ni, Binbin Zhou, Chen Zou, Zhengyang Gu, Xudong Zhao, Zhengyu Zhang, Xianguo Zhang, Xiaoxin Zhang, Shenyi Li, Xinlin Zuo, Pingbing Spence, Harlan Reeves, Geoffrey TI Multi-satellite simultaneous observations of magnetopause and atmospheric losses of radiation belt electrons during an intense solar wind dynamic pressure pulse SO ANNALES GEOPHYSICAE LA English DT Article DE Magnetospheric physics (energetic particles precipitating; magnetospheric configuration and dynamics); space plasma physics (wave-particle interactions) ID DIFFUSE AURORAL PRECIPITATION; VAN-ALLEN RADIATION; RELATIVISTIC ELECTRONS; GEOMAGNETIC STORMS; MAGNETIC STORM; EMIC WAVES; RESONANT SCATTERING; INNER MAGNETOSPHERE; MAGNETOSONIC WAVES; LOSS MECHANISMS AB Radiation belt electron flux dropouts are a kind of drastic variation in the Earth's magnetosphere, understanding of which is of both scientific and societal importance. Using electron flux data from a group of 14 satellites, we report multi-satellite simultaneous observations of magnetopause and atmospheric losses of radiation belt electrons during an event of intense solar wind dynamic pressure pulse. When the pulse occurred, magnetopause and atmospheric loss could take effect concurrently contributing to the electron flux dropout. Losses through the magnetopause were observed to be efficient and significant at L greater than or similar to 5, owing to the magnetopause intrusion into L similar to 6 and outward radial diffusion associated with sharp negative gradient in electron phase space density. Losses to the atmosphere were directly identified from the precipitating electron flux observations, for which pitch angle scattering by plasma waves could be mainly responsible. While the convection and substorm injections strongly enhanced the energetic electron fluxes up to hundreds of keV, they could delay other than avoid the occurrence of electron flux dropout at these energies. It is demonstrated that the pulse-time radiation belt electron flux dropout depends strongly on the specific interplanetary and magnetospheric conditions and that losses through the magnetopause and to the atmosphere and enhancements of substorm injection play an essential role in combination, which should be incorporated as a whole into future simulations for comprehending the nature of radiation belt electron flux dropouts. C1 [Xiang, Zheng; Ni, Binbin; Zhou, Chen; Zou, Zhengyang; Gu, Xudong; Zhao, Zhengyu] Wuhan Univ, Sch Elect Informat, Dept Space Phys, Wuhan 430072, Hubei, Peoples R China. [Xiang, Zheng; Ni, Binbin; Zhang, Xianguo; Zhang, Shenyi; Zuo, Pingbing] Chinese Acad Sci, Natl Space Sci Ctr, State Key Lab Space Weather, Beijing, Peoples R China. [Zhang, Xiaoxin] China Meteorol Adm, Natl Space Weather Monitoring & Warning Ctr, Beijing, Peoples R China. [Li, Xinlin] Univ Colorado, Lab Atmospher & Space Phys, Boulder, CO 80309 USA. [Spence, Harlan] Univ New Hampshire, Inst Study Earth Oceans & Space, Durham, NH 03824 USA. [Spence, Harlan] Univ New Hampshire, Dept Phys, Durham, NH 03824 USA. [Reeves, Geoffrey] Los Alamos Natl Lab, Space Sci & Applicat Grp, Los Alamos, NM USA. RP Xiang, Z; Ni, BB (reprint author), Wuhan Univ, Sch Elect Informat, Dept Space Phys, Wuhan 430072, Hubei, Peoples R China.; Xiang, Z; Ni, BB (reprint author), Chinese Acad Sci, Natl Space Sci Ctr, State Key Lab Space Weather, Beijing, Peoples R China. EM xiangzheng@whu.edu.cn; bbni@whu.edu.cn OI Reeves, Geoffrey/0000-0002-7985-8098 FU NSFC [41204120, 41474141, 41304130, 41574160]; China Postdoctoral Science Foundation [2013M542051, 2014T70732]; Specialized Research Fund for State Key Laboratories FX This work was supported by the NSFC grants 41204120, 41474141, 41304130 and 41574160, from the Projects funded by China Postdoctoral Science Foundation (2013M542051 and 2014T70732), and from the Project Supported by the Specialized Research Fund for State Key Laboratories. Binbin Ni thanks China Meteorological Administration and National Space Science Center for providing FengYun flux data. The authors acknowledge Daniel Baker, J. Bernard Blake and the ECT team for providing Van Allen Probes REPT and MagEIS data and acknowledge Craig Kletzing and the EMIFISIS team for providing Van Allen Probes EMFISIS data. The authors also thank the reviewers for valuable comments and constructive suggestions. NR 74 TC 1 Z9 1 U1 2 U2 4 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 0992-7689 EI 1432-0576 J9 ANN GEOPHYS-GERMANY JI Ann. Geophys. PY 2016 VL 34 IS 5 BP 493 EP 509 DI 10.5194/angeo-34-493-2016 PG 17 WC Astronomy & Astrophysics; Geosciences, Multidisciplinary; Meteorology & Atmospheric Sciences SC Astronomy & Astrophysics; Geology; Meteorology & Atmospheric Sciences GA DO3JP UT WOS:000377678200001 ER PT J AU Newman, JF Klein, PM Wharton, S Sathe, A Bonin, TA Chilson, PB Muschinski, A AF Newman, Jennifer F. Klein, Petra M. Wharton, Sonia Sathe, Ameya Bonin, Timothy A. Chilson, Phillip B. Muschinski, Andreas TI Evaluation of three lidar scanning strategies for turbulence measurements SO ATMOSPHERIC MEASUREMENT TECHNIQUES LA English DT Article ID BOUNDARY-LAYER; WIND LIDARS; DOPPLER LIDAR; SENSITIVITY; SIMULATION; ERROR AB Several errors occur when a traditional Doppler beam swinging (DBS) or velocity-azimuth display (VAD) strategy is used to measure turbulence with a lidar. To mitigate some of these errors, a scanning strategy was recently developed which employs six beam positions to independently estimate the u, v, and w velocity variances and covariances. In order to assess the ability of these different scanning techniques to measure turbulence, a Halo scanning lidar, WindCube v2 pulsed lidar, and ZephIR continuous wave lidar were deployed at field sites in Oklahoma and Colorado with collocated sonic anemometers. Results indicate that the six-beam strategy mitigates some of the errors caused by VAD and DBS scans, but the strategy is strongly affected by errors in the variance measured at the different beam positions. The ZephIR and WindCube lidars overestimated horizontal variance values by over 60% under unstable conditions as a result of variance contamination, where additional variance components contaminate the true value of the variance. A correction method was developed for the WindCube lidar that uses variance calculated from the vertical beam position to reduce variance contamination in the u and v variance components. The correction method reduced WindCube variance estimates by over 20% at both the Oklahoma and Colorado sites under unstable conditions, when variance contamination is largest. This correction method can be easily applied to other lidars that contain a vertical beam position and is a promising method for accurately estimating turbulence with commercially available lidars. C1 [Newman, Jennifer F.; Klein, Petra M.; Bonin, Timothy A.; Chilson, Phillip B.] Univ Oklahoma, Sch Meteorol, Norman, OK 73019 USA. [Wharton, Sonia] Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA USA. [Sathe, Ameya] DTU Wind Energy, Riso Campus, Roskilde, Denmark. [Chilson, Phillip B.] Univ Oklahoma, Adv Radar Res Ctr, Norman, OK 73019 USA. [Muschinski, Andreas] NorthWest Res Associates, Boulder, CO USA. [Newman, Jennifer F.] Natl Renewable Energy Lab, Natl Wind Technol Ctr, Golden, CO USA. [Bonin, Timothy A.] Univ Colorado, Cooperat Inst Res Environm Sci, Boulder, CO 80309 USA. [Bonin, Timothy A.] NOAA, Earth Syst Res Lab, Boulder, CO USA. [Sathe, Ameya] DONG Energy, Copenhagen, Denmark. RP Newman, JF (reprint author), Univ Oklahoma, Sch Meteorol, Norman, OK 73019 USA.; Newman, JF (reprint author), Natl Renewable Energy Lab, Natl Wind Technol Ctr, Golden, CO USA. EM jennifer.newman@nrel.gov RI Bonin, Timothy /C-9125-2016; Klein, Petra/G-1894-2012 OI Bonin, Timothy /0000-0001-7679-2890; Klein, Petra/0000-0003-2943-7831 FU Office of Biological and Environmental Research; Laboratory Directed Research and Development (LDRD) from the Lawrence Livermore National Laboratory [12-ERD-069]; US Department of Energy, National Nuclear Security Administration [DE-AC52-07NA27344] FX The authors would like to thank the staff of the Southern Great Plains ARM site, Tim Lim from NCAR, Lucas Root from NorthWest Research Associates, Shiril Tichkule from the University of Colorado at Boulder, Bruce Bartram and Daniel Wolfe from NOAA/ESRL's Physical Sciences Division, Marc Fischer and Sebastien Biraud from Lawrence Berkeley National Laboratory, the Boundary Layer Integrated Sensing and Simulation group at OU, and the technical support staff at Campbell Scientific, Leosphere, and Halo Photonics for their assistance during the experiments. We would also like to acknowledge the efforts of two reviewers, whose comments and suggestions helped improve the manuscript. LABLE 2 data were obtained from the Atmospheric Radiation Measurement (ARM) Climate Research Facility, a US Department of Energy Office of Science user facility sponsored by the Office of Biological and Environmental Research. J. F. Newman and S. Wharton received funding from the Laboratory Directed Research and Development (LDRD) award number 12-ERD-069 from the Lawrence Livermore National Laboratory. Livermore National Laboratory is operated by Lawrence Livermore National Security, LLC, for the US Department of Energy, National Nuclear Security Administration, under contract DE-AC52-07NA27344. NR 46 TC 3 Z9 3 U1 7 U2 13 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1867-1381 EI 1867-8548 J9 ATMOS MEAS TECH JI Atmos. Meas. Tech. PY 2016 VL 9 IS 5 BP 1993 EP 2013 DI 10.5194/amt-9-1993-2016 PG 21 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DO5XD UT WOS:000377855300003 ER PT J AU Perro, C Lesins, G Duck, TJ Cadeddu, M AF Perro, Christopher Lesins, Glen Duck, Thomas J. Cadeddu, Maria TI A microwave satellite water vapour column retrieval for polar winter conditions SO ATMOSPHERIC MEASUREMENT TECHNIQUES LA English DT Article ID INFRARED SOUNDER TEMPERATURE; RADIATIVE-TRANSFER MODEL; OCEAN; VALIDATION; RADIOMETER; SITE; ICE AB A new microwave satellite water vapour retrieval for the polar winter atmosphere is presented. The retrieval builds on the work of Miao et al. (2001) and Melsheimer and Heygster (2008), employing auxiliary information for atmospheric conditions and numerical optimization. It was tested using simulated and actual measurements from the Microwave Humidity Sounder (MHS) satellite instruments. Ground truth was provided by the G-band vapour radiometer (GVR) at Barrow, Alaska. For water vapour columns less than 6 kg m(-2), comparisons between the retrieval and GVR result in a root mean square (RMS) deviation of 0.39 kg m(-2) and a systematic bias of 0.08 kg m(-2). These results are compared with RMS deviations and biases at Barrow for the retrieval of Melsheimer and Heygster (2008), the AIRS and MIRS satellite data products, and the ERA-Interim, NCEP, JRA-55, and ASR reanalyses. When applied to MHS measurements, the new retrieval produces a smaller RMS deviation and bias than for the earlier retrieval and satellite data products. The RMS deviations for the new retrieval were comparable to those for the ERA-Interim, JRA-55, and ASR reanalyses; however, the MHS retrievals have much finer horizontal resolution (15 km at nadir) and reveal more structure. The new retrieval can be used to obtain pan-Arctic maps of water vapour columns of unprecedented quality. It may also be applied to measurements from the Special Sensor Microwave/Temperature 2 (SSM/T2), Advanced Microwave Sounding Unit B (AMSU-B), Special Sensor Microwave Imager/Sounder (SSMIS), Advanced Technology Microwave Sounder (ATMS), and Chinese MicroWave Humidity Sounder (MWHS) instruments. C1 [Perro, Christopher; Lesins, Glen; Duck, Thomas J.] Dalhousie Univ, Halifax, NS, Canada. [Cadeddu, Maria] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Perro, C (reprint author), Dalhousie Univ, Halifax, NS, Canada. EM christopher.perro@dal.ca FU Atmospheric Radiation Measurement (ARM) program FX The Microwave Surface and Precipitation Products System (MSPPS) provided the MHS brightness temperatures from NOAA and MetOP series satellites operated by the National Oceanic and Atmospheric Administration (NOAA) and the European Organisation for the Exploitation of Meteorological Satellites (EUMETSAT), respectively. The Satellite Application Facility for Numerical Weather Prediction (NWP SAF) provided the RTTOV radiative transfer model. The Atmospheric Radiation Measurement (ARM) program supported the GVR. The Goddard Earth Sciences Data and Information Services Center (GES DISC) provided the AIRS data set. ECMWF provided ERA-Interim data set. The Japan Meteorological Agency (JMA) provided the JRA-55 data set. NOAA/OAR/ESRL PSD provided the NCEP reanalysis data. The Polar Meteorology Group from Ohio State University provided the ASR data set. NR 25 TC 1 Z9 1 U1 2 U2 5 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1867-1381 EI 1867-8548 J9 ATMOS MEAS TECH JI Atmos. Meas. Tech. PY 2016 VL 9 IS 5 BP 2241 EP 2252 DI 10.5194/amt-9-2241-2016 PG 12 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DO5XD UT WOS:000377855300018 ER PT J AU Rivera, MK Ecke, RE AF Rivera, Michael K. Ecke, Robert E. TI Lagrangian statistics in weakly forced two-dimensional turbulence SO CHAOS LA English DT Article ID PARTICLE-TRACKING VELOCIMETRY; INVERSE ENERGY CASCADE; PAIR DISPERSION; DIFFUSION; FLOW; CRITERION; FIELDS AB Measurements of Lagrangian single-point and multiple-point statistics in a quasi-two-dimensional stratified layer system are reported. The system consists of a layer of salt water over an immiscible layer of Fluorinert and is forced electromagnetically so that mean-squared vorticity is injected at a well-defined spatial scale r(i). Simultaneous cascades develop in which enstrophy flows predominately to small scales whereas energy cascades, on average, to larger scales. Lagrangian correlations and one-and two-point displacements are measured for random initial conditions and for initial positions within topological centers and saddles. Some of the behavior of these quantities can be understood in terms of the trapping characteristics of long-lived centers, the slow motion near strong saddles, and the rapid fluctuations outside of either centers or saddles. We also present statistics of Lagrangian velocity fluctuations using energy spectra in frequency space and structure functions in real space. We compare with complementary Eulerian velocity statistics. We find that simultaneous inverse energy and enstrophy ranges present in spectra are not directly echoed in real-space moments of velocity difference. Nevertheless, the spectral ranges line up well with features of moment ratios, indicating that although the moments are not exhibiting unambiguous scaling, the behavior of the probability distribution functions is changing over short ranges of length scales. Implications for understanding weakly forced 2D turbulence with simultaneous inverse and direct cascades are discussed. (C) 2016 AIP Publishing LLC. C1 [Rivera, Michael K.] Los Alamos Natl Lab, Condensed Matter & Thermal Phys Grp MPA 10, POB 1663, Los Alamos, NM 87545 USA. Los Alamos Natl Lab, Ctr NonLinear Studies T CNLS, POB 1663, Los Alamos, NM 87545 USA. RP Rivera, MK (reprint author), Los Alamos Natl Lab, Condensed Matter & Thermal Phys Grp MPA 10, POB 1663, Los Alamos, NM 87545 USA. OI Ecke, Robert/0000-0001-7772-5876 FU U.S. Department of Energy [W-7405-ENG-36, DE-AC52-06NA25396] FX This work was funded by the U.S. Department of Energy under Contract Nos. W-7405-ENG-36 and DE-AC52-06NA25396 through the Los Alamos LDRD program. The authors benefited from discussions with W. B. Daniel, P. Marcus, and N. Ouellette. NR 58 TC 0 Z9 0 U1 3 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1054-1500 EI 1089-7682 J9 CHAOS JI Chaos PD JAN PY 2016 VL 26 IS 1 AR 013103 DI 10.1063/1.4937163 PG 15 WC Mathematics, Applied; Physics, Mathematical SC Mathematics; Physics GA DO3IZ UT WOS:000377676600003 PM 26826855 ER PT J AU Wang, WK Xu, ZY Zhang, YC Wang, H Zhang, DW Liu, Y Li, ZT AF Wang, Wei-Kun Xu, Zi-Yue Zhang, Yun-Chang Wang, Hui Zhang, Dan-Wei Liu, Yi Li, Zhan-Ting TI A tristable [2]rotaxane that is doubly gated by foldamer and azobenzene kinetic barriers SO CHEMICAL COMMUNICATIONS LA English DT Article ID MOLECULAR MOTORS; AROMATIC AMIDE; DIMERIZATION; ARCHITECTURES; MACHINES; MUSCLES; SWITCH AB A hydrogen bonded foldamer unit and an azobenzene unit have been incorporated into the linear component of a tristable [2]rotaxane to give rise to a doubly gated switching system tuned by the folding-defolding of the foldamer unit and the photo-initiated trans-cis isomerization of the azobenzene unit. C1 [Wang, Wei-Kun; Xu, Zi-Yue; Zhang, Yun-Chang; Wang, Hui; Zhang, Dan-Wei; Li, Zhan-Ting] Fudan Univ, Dept Chem, Collaborat Innovat Ctr Chem Energy Mat iChEM, 220 Handan Rd, Shanghai 200433, Peoples R China. [Liu, Yi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, One Cyclotron Rd,MS 67R6110, Berkeley, CA 94720 USA. RP Wang, H; Li, ZT (reprint author), Fudan Univ, Dept Chem, Collaborat Innovat Ctr Chem Energy Mat iChEM, 220 Handan Rd, Shanghai 200433, Peoples R China.; Liu, Y (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, One Cyclotron Rd,MS 67R6110, Berkeley, CA 94720 USA. EM wanghui@fudan.edu.cn; yliu@lbl.gov; ztli@fudan.edu.cn RI Liu, yi/A-3384-2008 OI Liu, yi/0000-0002-3954-6102 FU Ministry of Science and Technology of China [2013CB834501]; Shanghai Municipal Science and Technology Commission [13M1400200]; National Science Foundation of China [21432004, 21529201, 21272042]; Ministry of Education of China Research Fund for the Doctoral Program; Molecular Foundry; Office of Science, Office of Basic Energy Sciences, of the U. S. Department of Energy [DE-AC02-05CH11231] FX We are grateful to the Ministry of Science and Technology of China (No. 2013CB834501), the Shanghai Municipal Science and Technology Commission (No. 13M1400200), the National Science Foundation of China (No. 21432004, 21529201 and 21272042), and the Ministry of Education of China Research Fund for the Doctoral Program for financial support. Y. L. acknowledges the support from the Molecular Foundry, a User Facility supported by the Office of Science, Office of Basic Energy Sciences, of the U. S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 32 TC 0 Z9 0 U1 7 U2 12 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 2016 VL 52 IS 47 BP 7490 EP 7493 DI 10.1039/c6cc02110g PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA DO8AG UT WOS:000378003800014 PM 27203526 ER PT J AU Kim, W McClure, BA Edri, E Frei, H AF Kim, Wooyul McClure, Beth Anne Edri, Eran Frei, Heinz TI Coupling carbon dioxide reduction with water oxidation in nanoscale photocatalytic assemblies SO CHEMICAL SOCIETY REVIEWS LA English DT Review ID METAL CHARGE-TRANSFER; OXYGEN EVOLUTION REACTION; FT-IR SPECTROSCOPY; BRIDGED HETEROBIMETALLIC COMPLEXES; OXIDE NANOCLUSTER CATALYST; ELECTRON-TRANSFER DYNAMICS; EARTH-ABUNDANT CATALYSTS; HIGH TURNOVER FREQUENCY; X-RAY SPECTROSCOPY; IN-SITU FORMATION AB The reduction of carbon dioxide by water with sunlight in an artificial system offers an opportunity for utilizing non-arable land for generating renewable transportation fuels to replace fossil resources. Because of the very large scale required for the impact on fuel consumption, the scalability of artificial photosystems is of key importance. Closing the photosynthetic cycle of carbon dioxide reduction and water oxidation on the nanoscale addresses major barriers for scalability as well as high efficiency, such as resistance losses inherent to ion transport over macroscale distances, loss of charge and other efficiency degrading processes, or excessive need for the balance of system components, to mention a few. For the conversion of carbon dioxide to six-electron or even more highly reduced liquid fuel products, introduction of a proton conducting, gas impermeable separation membrane is critical. This article reviews recent progress in the development of light absorber-catalyst assemblies for the reduction and oxidation half reactions with focus on well defined polynuclear structures, and on novel approaches for optimizing electron transfer among the molecular or nanoparticulate components. Studies by time-resolved optical and infrared spectroscopy for the understanding of charge transfer processes between the chromophore and the catalyst, and of the mechanism of water oxidation at metal oxide nanocatalysts through direct observation of surface reaction intermediates are discussed. All-inorganic polynuclear units for reducing carbon dioxide by water at the nanoscale are introduced, and progress towards core-shell nanotube assemblies for completing the photosynthetic cycle under membrane separation is described. C1 [Kim, Wooyul; McClure, Beth Anne; Edri, Eran; Frei, Heinz] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. [Kim, Wooyul] Sookmyung Womens Univ, Dept Chem & Biol Engn, Seoul 04310, South Korea. [McClure, Beth Anne] E&J Gallo Winery, Analyt Serv Lab, Modesto, CA 95354 USA. RP Frei, H (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, Berkeley, CA 94720 USA. EM hmfrei@lbl.gov RI Edri, Eran/Q-9801-2016 OI Edri, Eran/0000-0003-4593-6489 FU Office of Science, Office of Basic Energy Sciences, Division of Chemical, Geological and Biosciences of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Director, Office of Science, Office of Basic Energy Sciences, Division of Chemical, Geological and Biosciences of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 206 TC 6 Z9 6 U1 35 U2 64 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0306-0012 EI 1460-4744 J9 CHEM SOC REV JI Chem. Soc. Rev. PY 2016 VL 45 IS 11 BP 3221 EP 3243 DI 10.1039/c6cs00062b PG 23 WC Chemistry, Multidisciplinary SC Chemistry GA DP1OT UT WOS:000378260000010 PM 27121982 ER PT J AU Peng, S Ciais, P Krinner, G Wang, T Gouttevin, I McGuire, AD Lawrence, D Burke, E Chen, X Decharme, B Koven, C MacDougall, A Rinke, A Saito, K Zhang, W Alkama, R Bohn, TJ Delire, C Hajima, T Ji, D Lettenmaier, DP Miller, PA Moore, JC Smith, B Sueyoshi, T AF Peng, S. Ciais, P. Krinner, G. Wang, T. Gouttevin, I. McGuire, A. D. Lawrence, D. Burke, E. Chen, X. Decharme, B. Koven, C. MacDougall, A. Rinke, A. Saito, K. Zhang, W. Alkama, R. Bohn, T. J. Delire, C. Hajima, T. Ji, D. Lettenmaier, D. P. Miller, P. A. Moore, J. C. Smith, B. Sueyoshi, T. TI Simulated high-latitude soil thermal dynamics during the past 4 decades SO CRYOSPHERE LA English DT Article ID INTERNATIONAL POLAR YEAR; LAND-SURFACE MODEL; PERMAFROST CARBON; CLIMATE-CHANGE; VEGETATION DYNAMICS; THAW; VULNERABILITY; TEMPERATURES; SYSTEM; FLUXES AB Soil temperature (T-s) change is a key indicator of the dynamics of permafrost. On seasonal and interannual timescales, the variability of T-s determines the active-layer depth, which regulates hydrological soil properties and biogeochemical processes. On the multi-decadal scale, increasing T-s not only drives permafrost thaw/retreat but can also trigger and accelerate the decomposition of soil organic carbon. The magnitude of permafrost carbon feedbacks is thus closely linked to the rate of change of soil thermal regimes. In this study, we used nine process-based ecosystem models with permafrost processes, all forced by different observation-based climate forcing during the period 1960-2000, to characterize the warming rate of T-s in permafrost regions. There is a large spread of T-s trends at 20 cm depth across the models, with trend values ranging from 0.010 +/- 0.003 to 0.031 +/- 0.005 degrees C yr(-1). Most models show smaller increase in T-s with increasing depth. Air temperature (T-a) and longwave downward radiation (LWDR) are the main drivers of T-s trends, but their relative contributions differ amongst the models. Different trends of LWDR used in the forcing of models can explain 61% of their differences in T-s trends, while trends of T a only explain 5% of the differences in T-s trends. Uncertain climate forcing contributes a larger uncertainty in T-s trends (0.021 +/- 0.008 degrees C yr(-1), mean +/- standard deviation) than the uncertainty of model structure (0.012 +/- 0.001 degrees C yr(-1)), diagnosed from the range of response between different models, normalized to the same forcing. In addition, the loss rate of near-surface permafrost area, defined as total area where the maximum seasonal active-layer thickness (ALT) is less than 3m loss rate, is found to be significantly correlated with the magnitude of the trends of T-s at 1m depth across the models (R = -0.85, P = 0.003), but not with the initial total nearsurface permafrost area (R = -0.30, P = -0.438). The sensitivity of the total boreal near-surface permafrost area to T-s at 1m is estimated to be of -2.80 +/- 0.67 million km(2) degrees C-1. Finally, by using two long-term LWDR data sets and relationships between trends of LWDR and T-s across models, we infer an observation-constrained total boreal near-surface permafrost area decrease comprising between 39 +/- 14 x 10(3) and 75 +/- 14 x 10(3) km(2) yr(-1) from 1960 to 2000. This corresponds to 9-18% degradation of the current permafrost area. C1 [Peng, S.; Krinner, G.; Wang, T.; Gouttevin, I.] UJF Grenoble 1, CNRS, LGGE, F-38041 Grenoble, France. [Peng, S.; Ciais, P.; Wang, T.] CEA, CNRS, UVSQ, LSCE, F-91191 Gif Sur Yvette, France. [Gouttevin, I.] UR HHLY, Irstea, 5 Rue Doua,CS 70077, F-69626 Villeurbanne, France. [McGuire, A. D.] Univ Alaska Fairbanks, US Geol Survey, Alaska Cooperat Fish & Wildlife Res Unit, Fairbanks, AK USA. [Lawrence, D.] Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA. [Burke, E.] Met Off Hadley Ctr, FitzRoy Rd, Exeter EX1 3PB, Devon, England. [Chen, X.; Lettenmaier, D. P.] Univ Washington, Dept Civil & Environm Engn, Seattle, WA 98195 USA. [Decharme, B.; Alkama, R.; Delire, C.] CNRS, Meteo France, UMR 3589, CNRM,GAME,UMR, 42 avCoriolis, F-31057 Toulouse, France. [Koven, C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [MacDougall, A.] Univ Victoria, Sch Earth & Ocean Sci, Victoria, BC, Canada. [Rinke, A.; Ji, D.; Moore, J. C.] Beijing Normal Univ, Coll Global Change & Earth Syst Sci, Beijing 100875, Peoples R China. [Rinke, A.] Helmholtz Ctr Polar & Marine Res, Alfred Wegener Inst, Potsdam, Germany. [Saito, K.; Hajima, T.; Sueyoshi, T.] Japan Agcy Marine Earth Sci & Technol, Res Inst Global Change, Yokohama, Kanagawa, Japan. [Zhang, W.; Miller, P. A.; Smith, B.] Lund Univ, Dept Phys Geog & Ecosyst Sci, Solvegatan 12, S-22362 Lund, Sweden. [Bohn, T. J.] Arizona State Univ, Sch Earth & Space Explorat, Tempe, AZ USA. [Sueyoshi, T.] Natl Inst Polar Res, Tachikawa, Tokyo, Japan. RP Peng, S (reprint author), UJF Grenoble 1, CNRS, LGGE, F-38041 Grenoble, France.; Peng, S (reprint author), CEA, CNRS, UVSQ, LSCE, F-91191 Gif Sur Yvette, France. EM shushi.peng@lsce.ipsl.fr RI Krinner, Gerhard/A-6450-2011; Smith, Benjamin/I-1212-2016; Moore, John/B-2868-2013; Koven, Charles/N-8888-2014; OI Krinner, Gerhard/0000-0002-2959-5920; Smith, Benjamin/0000-0002-6987-5337; Moore, John/0000-0001-8271-5787; Koven, Charles/0000-0002-3367-0065; Rinke, Annette/0000-0002-6685-9219 FU European Commission [PAGE21, 282700]; National Science Foundation; French Agence Nationale de la Recherche [ANR-10-CEPL-012-03] FX This study has been supported by the PAGE21 project, funded by the European Commission FP7-ENV-2011 ( grant agreement no. 282700), and has been developed as part of the modeling integration team of the Permafrost Carbon Network ( PCN, www.permafrostcarbon.org), funded by the National Science Foundation. Any use of trade, firm, or product names is for descriptive purposes only and does not imply endorsement by the US Government. B. Decharme and C. Delire were supported by the French Agence Nationale de la Recherche under agreement ANR-10-CEPL-012-03. NR 66 TC 1 Z9 1 U1 4 U2 13 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1994-0416 EI 1994-0424 J9 CRYOSPHERE JI Cryosphere PY 2016 VL 10 IS 1 BP 179 EP 192 DI 10.5194/tc-10-179-2016 PG 14 WC Geography, Physical; Geosciences, Multidisciplinary SC Physical Geography; Geology GA DO2IF UT WOS:000377602600012 ER PT J AU Wang, W Rinke, A Moore, JC Cui, X Ji, D Li, Q Zhang, N Wang, C Zhang, S Lawrence, DM McGuire, AD Zhang, W Delire, C Koven, C Saito, K MacDougall, A Burke, E Decharme, B AF Wang, W. Rinke, A. Moore, J. C. Cui, X. Ji, D. Li, Q. Zhang, N. Wang, C. Zhang, S. Lawrence, D. M. McGuire, A. D. Zhang, W. Delire, C. Koven, C. Saito, K. MacDougall, A. Burke, E. Decharme, B. TI Diagnostic and model dependent uncertainty of simulated Tibetan permafrost area SO CRYOSPHERE LA English DT Article ID EARTH SYSTEM MODEL; CLIMATE-CHANGE; PLATEAU; CHINA; VEGETATION; SNOW; DEGRADATION; DYNAMICS; SCHEME; CARBON AB We perform a land-surface model intercomparison to investigate how the simulation of permafrost area on the Tibetan Plateau (TP) varies among six modern stand-alone land-surface models (CLM4.5, CoLM, ISBA, JULES, LPJ-GUESS, UVic). We also examine the variability in simulated permafrost area and distribution introduced by five different methods of diagnosing permafrost (from modeled monthly ground temperature, mean annual ground and air temperatures, air and surface frost indexes). There is good agreement (99 to 135 x 10(4) km(2)) between the two diagnostic methods based on air temperature which are also consistent with the observation-based estimate of actual permafrost area (101 x 10(4) km(2)). However the uncertainty (1 to 128 x 10(4) km(2)) using the three methods that require simulation of ground temperature is much greater. Moreover simulated permafrost distribution on the TP is generally only fair to poor for these three methods (diagnosis of permafrost from monthly, and mean annual ground temperature, and surface frost index), while permafrost distribution using air-temperature-based methods is generally good. Model evaluation at field sites highlights specific problems in process simulations likely related to soil texture specification, vegetation types and snow cover. Models are particularly poor at simulating permafrost distribution using the definition that soil temperature remains at or below 0 degrees C for 24 consecutive months, which requires reliable simulation of both mean annual ground temperatures and seasonal cycle, and hence is relatively demanding. Although models can produce better permafrost maps using mean annual ground temperature and surface frost index, analysis of simulated soil temperature profiles reveals substantial biases. The current generation of land-surface models need to reduce biases in simulated soil temperature profiles before reliable contemporary permafrost maps and predictions of changes in future permafrost distribution can be made for the Tibetan Plateau. C1 [Wang, W.; Rinke, A.; Moore, J. C.; Ji, D.] Beijing Normal Univ, Coll Global Change & Earth Syst Sci, Beijing 100875, Peoples R China. [Rinke, A.] Helmholtz Ctr Polar & Marine Res, Alfred Wegener Inst, Potsdam, Germany. [Cui, X.] Beijing Normal Univ, Sch Syst Sci, Beijing 100875, Peoples R China. [Li, Q.; Zhang, N.] Chinese Acad Sci, Inst Atmospher Phys, Beijing, Peoples R China. [Wang, C.] Lanzhou Univ, Sch Atmospher Sci, Lanzhou 730000, Peoples R China. [Zhang, S.] NW Univ Xian, Coll Urban & Environm Sci, Xian 710069, Peoples R China. [Lawrence, D. M.] NCAR, Boulder, CO USA. [McGuire, A. D.] Univ Alaska, US Geol Survey, Alaska Cooperat Fish & Wildlife Res Unit, Fairbanks, AK 99701 USA. [Zhang, W.] Lund Univ, Dept Phys Geog & Ecosyst Sci, Lund, Sweden. [Delire, C.; Decharme, B.] CNRS Meteo France, GAME, Unite Mixte Rech, Toulouse, France. [Koven, C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Saito, K.] Japan Agcy Marine Earth Sci & Technol, Dept Integrated Climate Change Project Res, Yokohama, Kanagawa, Japan. [MacDougall, A.] Univ Victoria, Sch Earth & Ocean Sci, Victoria, BC, Canada. [Burke, E.] Met Off, Hadley Ctr, Exeter, Devon, England. RP Cui, X (reprint author), Beijing Normal Univ, Sch Syst Sci, Beijing 100875, Peoples R China. EM xuefeng.cui@bnu.edu.cn RI Moore, John/B-2868-2013; Koven, Charles/N-8888-2014; OI Moore, John/0000-0001-8271-5787; Koven, Charles/0000-0002-3367-0065; Wang, Chenghai/0000-0002-7122-7160; Rinke, Annette/0000-0002-6685-9219 FU Permafrost Carbon Vulnerability Research Coordination Network - National Science Foundation; Joint UK DECC/Defra Met Office Hadley Centre Climate Programme [GA01101]; European Union [282700]; National Basic Research Program of China [2015CB953600]; National Science Foundation of China [40905047]; National Natural Science Foundation of China [41275003, 41030106]; French Agence Nationale de la Recherche [ANR-10-CEPL-012-03] FX The data will be made available through the National Snow and Ice Data Center (NSIDC; http://nsidc.org); the contact person is Kevin Schaefer (kevin.schaefer@nsidc.org). This study was supported by the Permafrost Carbon Vulnerability Research Coordination Network, which is funded by the National Science Foundation. Any use of trade, firm, or product names is for descriptive purposes only and does not imply endorsement by the US Government. E. J. Burke was supported by the Joint UK DECC/Defra Met Office Hadley Centre Climate Programme (GA01101) and the European Union Seventh Framework Programme (FP7/2007-2013) under grant agreement no. 282700. This research was also sponsored by the following Chinese foundations: (1) the National Basic Research Program of China (grant no. 2015CB953600), (2) the National Science Foundation of China (grant no. 40905047), (3) the National Natural Science Foundation of China (grant no. 41275003), and (4) the National Natural Science Foundation of China (grant no. 41030106). In addition, B. Decharme and C. Delire were supported by the French Agence Nationale de la Recherche under agreement ANR-10-CEPL-012-03. NR 74 TC 2 Z9 2 U1 6 U2 12 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1994-0416 EI 1994-0424 J9 CRYOSPHERE JI Cryosphere PY 2016 VL 10 IS 1 BP 287 EP 306 DI 10.5194/tc-10-287-2016 PG 20 WC Geography, Physical; Geosciences, Multidisciplinary SC Physical Geography; Geology GA DO2IF UT WOS:000377602600018 ER PT J AU Harp, DR Atchley, AL Painter, SL Coon, ET Wilson, CJ Romanovsky, VE Rowland, JC AF Harp, D. R. Atchley, A. L. Painter, S. L. Coon, E. T. Wilson, C. J. Romanovsky, V. E. Rowland, J. C. TI Effect of soil property uncertainties on permafrost thaw projections: a calibration-constrained analysis SO CRYOSPHERE LA English DT Article ID LAND-SURFACE MODEL; 3-PHASE NUMERICAL-MODEL; ACTIVE LAYER; THERMAL-CONDUCTIVITY; HYDRAULIC CONDUCTIVITY; CLIMATE-CHANGE; ARCTIC TUNDRA; ORGANIC SOIL; DYNAMICS; REGIONS AB The effects of soil property uncertainties on permafrost thaw projections are studied using a three-phase subsurface thermal hydrology model and calibration-constrained uncertainty analysis. The null-space Monte Carlo method is used to identify soil hydrothermal parameter combinations that are consistent with borehole temperature measurements at the study site, the Barrow Environmental Observatory. Each parameter combination is then used in a forward projection of permafrost conditions for the 21st century (from calendar year 2006 to 2100) using atmospheric forcings from the Community Earth System Model (CESM) in the Representative Concentration Pathway (RCP) 8.5 greenhouse gas concentration trajectory. A 100-year projection allows for the evaluation of predictive uncertainty (due to soil property (parametric) uncertainty) and the inter-annual climate variability due to year to year differences in CESM climate forcings. After calibrating to measured borehole temperature data at this well-characterized site, soil property uncertainties are still significant and result in significant predictive uncertainties in projected active layer thickness and annual thaw depth-duration even with a specified future climate. Inter-annual climate variability in projected soil moisture content and Stefan number are small. A volume-and time-integrated Stefan number decreases significantly, indicating a shift in subsurface energy utilization in the future climate (latent heat of phase change becomes more important than heat conduction). Out of 10 soil parameters, ALT, annual thaw depth-duration, and Stefan number are highly dependent on mineral soil porosity, while annual mean liquid saturation of the active layer is highly dependent on the mineral soil residual saturation and moderately dependent on peat residual saturation. By comparing the ensemble statistics to the spread of projected permafrost metrics using different climate models, we quantify the relative magnitude of soil property uncertainty to another source of permafrost uncertainty, structural climate model uncertainty. We show that the effect of calibration-constrained uncertainty in soil properties, although significant, is less than that produced by structural climate model uncertainty for this location. C1 [Harp, D. R.; Atchley, A. L.; Coon, E. T.; Wilson, C. J.; Rowland, J. C.] Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM USA. [Painter, S. L.] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN USA. [Romanovsky, V. E.] Univ Alaska Fairbanks, Inst Geophys, Fairbanks, AK USA. RP Harp, DR (reprint author), Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM USA. EM dharp@lanl.gov RI Painter, Scott/C-2586-2016; OI Painter, Scott/0000-0002-0901-6987; Harp, Dylan/0000-0001-9777-8000; Atchley, Adam/0000-0003-2203-1994; Romanovsky, Vladimir/0000-0002-9515-2087 FU Next-Generation Ecosystem Experiments Arctic (NGEE-Arctic) project - Office of Biological and Environmental Research in the US Department of Energy Office of Science [DOE ERKP757]; Los Alamos National Laboratory's Laboratory Directed Research and Development (LDRD) Predicting Climate Impacts and Feedbacks in the Terrestrial Arctic project [LDRD201200068DR] FX This research was supported by the Next-Generation Ecosystem Experiments Arctic (NGEE-Arctic) project (DOE ERKP757) funded by the Office of Biological and Environmental Research in the US Department of Energy Office of Science and Los Alamos National Laboratory's Laboratory Directed Research and Development (LDRD) Predicting Climate Impacts and Feedbacks in the Terrestrial Arctic project (LDRD201200068DR). NR 64 TC 4 Z9 4 U1 3 U2 5 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1994-0416 EI 1994-0424 J9 CRYOSPHERE JI Cryosphere PY 2016 VL 10 IS 1 BP 341 EP 358 DI 10.5194/tc-10-341-2016 PG 18 WC Geography, Physical; Geosciences, Multidisciplinary SC Physical Geography; Geology GA DO2IF UT WOS:000377602600022 ER PT J AU Evans, JD Huang, DM Haranczyk, M Thornton, AW Sumby, CJ Doonan, CJ AF Evans, Jack D. Huang, David M. Haranczyk, Maciej Thornton, Aaron W. Sumby, Christopher J. Doonan, Christian J. TI Computational identification of organic porous molecular crystals SO CRYSTENGCOMM LA English DT Article ID SUPPORT VECTOR MACHINES; DYNAMICS SIMULATIONS; GAS-CHROMATOGRAPHY; SURFACE-AREA; CAGES; SEPARATION; SELECTIVITY; FRAMEWORKS; GEOMETRY; NITROGEN AB Most nanoporous solids, such as metal-organic frameworks and zeolites, are composed of extended three-dimensional covalent or coordination bond networks. Nevertheless, an increasing number of porous molecular crystals have been reported that display surface areas and separation efficiencies rivaling those of conventional porous materials. In this investigation, a geometry-based analysis and molecular simulations were used to screen over 150000 organic molecular crystal structures, resulting in the identification of 481 potential organic porous molecular crystals, a testament to the rarity of these materials. Subsequently, we have computed the surface area and pore dimensions of these structures. This computer-generated database has been used to uncover a number of trends and properties that had not previously been quantified due to the limited number of reported porous molecular crystals. Finally, we have used machine learning to show that the van der Waals surface area and other related descriptors of molecular size are the molecular properties best able to predict a crystal's propensity to form structural voids, which are strong indicators of permanent porosity. We posit that the identified database is a promising resource for discovering candidate structures for gas-separation applications and providing general design guidelines for the production of new porous crystals. C1 [Evans, Jack D.; Huang, David M.; Thornton, Aaron W.; Sumby, Christopher J.; Doonan, Christian J.] Univ Adelaide, Sch Phys Sci, Ctr Adv Nanomat, Adelaide, SA, Australia. [Haranczyk, Maciej] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. [Haranczyk, Maciej] IMDEA Mat Inst, C Eric Kandel 2, Madrid 28906, Spain. [Thornton, Aaron W.] CSIRO Mat Sci & Engn, Clayton, Vic, Australia. [Evans, Jack D.] PSL Res Univ, Chim ParisTech, CNRS, Inst Rech Chim Paris, F-75005 Paris, France. RP Evans, JD; Doonan, CJ (reprint author), Univ Adelaide, Sch Phys Sci, Ctr Adv Nanomat, Adelaide, SA, Australia.; Evans, JD (reprint author), PSL Res Univ, Chim ParisTech, CNRS, Inst Rech Chim Paris, F-75005 Paris, France. EM jack.evans@chimie-paristech.fr; christian.doonan@adelaide.edu.au RI Huang, David/E-6830-2010; OI Huang, David/0000-0003-2048-4500; Sumby, Christopher/0000-0002-9713-9599; Evans, Jack/0000-0001-9521-2601 FU Science and Industry Endowment Fund (SIEF); Computational and Simulation Sciences Transformational Capability Platform at the CSIRO; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DE-FG02-12ER16362]; U.S. Department of Energy [DE-AC02-05CH11231]; Australian Research Council [FT100100400, FT0991910] FX This research is supported by the Science and Industry Endowment Fund (SIEF). JDE and AWT acknowledge the Computational and Simulation Sciences Transformational Capability Platform at the CSIRO for funding and resources. MH was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, under award DE-FG02-12ER16362. Lawrence Berkeley National Laboratory is funded by the U.S. Department of Energy under award DE-AC02-05CH11231. CJD and CJS would like to acknowledge the Australian Research Council for funding FT100100400 and FT0991910, respectively. NR 50 TC 4 Z9 4 U1 8 U2 12 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1466-8033 J9 CRYSTENGCOMM JI Crystengcomm PY 2016 VL 18 IS 22 BP 4133 EP 4141 DI 10.1039/c6ce00064a PG 9 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA DO8AY UT WOS:000378005600024 ER PT J AU Oyola, Y Dai, S AF Oyola, Yatsandra Dai, Sheng TI High surface-area amidoxime-based polymer fibers co-grafted with various acid monomers yielding increased adsorption capacity for the extraction of uranium from seawater SO DALTON TRANSACTIONS LA English DT Article ID METAL-IONS; ADSORBENT; RECOVERY; PRECONCENTRATION; SORPTION AB Uranium is dissolved in the ocean at a uniform concentration of 3.34 ppb, which translates to approximately 4-5 billion tons of uranium. The development of adsorbents that can extract uranium from seawater has been a long term goal, but the extremely dilute uranium concentration along with the competition of other metal salts (which are at higher concentrations) has hindered the development of an economical adsorption process. Several acid monomers were co-grafted with acrylonitrile (AN) to help increase the hydrophilicity of the adsorbent to improve access to the metal adsorption sites. Grafting various acid monomers on PE fibers was found to significantly affect the uranium adsorption in simulated seawater in the following order: acrylic acid (AA) < vinyl sulfonic acid (VSA) < methacrylic acid (MAA) < itaconic acid (ITA) < vinyl phosphonic acid (VPA). Interestingly, the uranium adsorption capacity significantly increased when Mohr's salt was added with acrylic acid, most likely due to the reduction of co-polymerization of the monomers. When testing under more realistic conditions, the acid-grafted PE fiber adsorbents were exposed to natural seawater (more dilute uranium), the uranium adsorption capacity increased in the following order: MAA < AA (Mohr's salt) < VSA < ITA (Mohr's salt) < ITA < VPA, which agreed well with the simulated seawater results. Characterization of the adsorbents indicated that the increase in uranium adsorption capacity with each acid monomer was related to higher grafting of AN and therefore a higher conversion to amidoxime (AO). C1 [Oyola, Yatsandra; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, POB 2008, Oak Ridge, TN 37831 USA. RP Oyola, Y (reprint author), Oak Ridge Natl Lab, Div Chem Sci, POB 2008, Oak Ridge, TN 37831 USA. EM y.oyola@me.com RI Dai, Sheng/K-8411-2015 OI Dai, Sheng/0000-0002-8046-3931 FU U.S. Department of Energy, Office of Nuclear Energy; U.S. Department of Energy [DE-AC05-00OR22725]; U.S. government [DE-AC05-00OR22725] FX Research sponsored by the U.S. Department of Energy, Office of Nuclear Energy and performed at Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of Energy under contract DE-AC05-00OR22725. This publication has been authored by a contractor of the U.S. government under contract no. DE-AC05-00OR22725. Accordingly, the U.S. government retains a nonexclusive, royalty-free license to publish or reproduce the published form of this contribution, or allow others to do so, for U.S. government purposes. We thank Dr Gary Gill for exposing our adsorbents to seawater at the Pacific Northwest National Laboratory in Sequim, WA. We also thank Dr Seko and Dr Tamada of JAEA, Takasaki, Japan for their insightful conversations and for kindly donating the Japan Atomic Energy Agency (JAEA) uranium adsorbent material for testing. NR 39 TC 3 Z9 3 U1 6 U2 13 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 2016 VL 45 IS 21 BP 8824 EP 8834 DI 10.1039/c6dt01114d PG 11 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DO6VF UT WOS:000377920900023 PM 27145863 ER PT J AU Mehio, N Ivanov, AS Williams, NJ Mayes, RT Bryantsev, VS Hancock, RD Dai, S AF Mehio, Nada Ivanov, Alexander S. Williams, Neil J. Mayes, Richard T. Bryantsev, Vyacheslav S. Hancock, Robert D. Dai, Sheng TI Quantifying the binding strength of salicylaldoxime-uranyl complexes relative to competing salicylaldoxime-transition metal ion complexes in aqueous solution: a combined experimental and computational study SO DALTON TRANSACTIONS LA English DT Article ID CRYSTAL-STRUCTURES; METHACRYLIC-ACID; SEA-WATER; URANIUM; SEAWATER; AMIDOXIME; EXTRACTION; RECOVERY; CONSTANTS; DENSITY AB The design of new ligands and investigation of UO22+ complexations are an essential aspect of reducing the cost of extracting uranium from seawater, improving the sorption efficiency for uranium and the selectivity for uranium over competing ions (such as the transition metal cations). The binding strengths of salicylaldoxime-UO22+ complexes were quantified for the first time and compared with the binding strengths of salicylic acid-UO22+ and representative amidoxime-UO22+ complexes. We found that the binding strengths of salicylaldoxime-UO22+ complexes are similar to 2-4 log beta(2) units greater in magnitude than their corresponding salicylic acid-UO22+ and representative amidoxime-UO22+ complexes; moreover, the selectivity of salicylaldoxime towards the UO22+ cation over competing Cu2+ and Fe3+ cations is far greater than those reported for salicylic acid and glutarimidedioxime in the literature. The higher UO22+ selectivity can likely be attributed to the different coordination modes observed for salicylaldoxime-UO22+ and salicylaldoxime-transition metal complexes. Density functional theory calculations indicate that salicylaldoxime can coordinate with UO22+ as a dianion species formed by eta(2) coordination of the aldoximate and monodentate binding of the phenolate group. In contrast, salicylaldoxime coordinates with transition metal cations as a monoanion species via a chelate formed between phenolate and the oxime N; the complexes are stabilized via hydrogen bonding interactions between the oxime OH group and phenolate. By coupling the experimentally determined thermodynamic constants and the results of theoretical computations, we are able to derive a number of ligand design principles to further improve the UO22+ cation affinity, and thus further increase the selectivity of salicylaldoxime derivatives. C1 [Mehio, Nada; Williams, Neil J.; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Ivanov, Alexander S.; Williams, Neil J.; Mayes, Richard T.; Bryantsev, Vyacheslav S.; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Hancock, Robert D.] Univ N Carolina, Dept Chem & Biochem, Wilmington, NC 28403 USA. RP Dai, S (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.; Mayes, RT; Bryantsev, VS; Dai, S (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. EM mayesrt@ornl.gov; bryantsevv@ornl.gov; dais@ornl.gov RI Ivanov, Alexander/K-4769-2014; Dai, Sheng/K-8411-2015; Bryantsev, Vyacheslav/M-5111-2016 OI Ivanov, Alexander/0000-0002-8193-6673; Dai, Sheng/0000-0002-8046-3931; Bryantsev, Vyacheslav/0000-0002-6501-6594 FU US Department of Energy, Office of Nuclear Energy [DE-AC05-00OR22725]; Oak Ridge National Laboratory; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was sponsored by the US Department of Energy, Office of Nuclear Energy, under Contract DE-AC05-00OR22725 with Oak Ridge National Laboratory, managed by UT-Battelle, LLC. 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 68 TC 2 Z9 2 U1 4 U2 9 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 2016 VL 45 IS 22 BP 9051 EP 9064 DI 10.1039/c6dt00116e PG 14 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DO6RM UT WOS:000377911000006 PM 26979403 ER PT J AU Bachman, JE Long, JR AF Bachman, Jonathan E. Long, Jeffrey R. TI Plasticization-resistant Ni-2(dobdc)/polyimide composite membranes for the removal of CO2 from natural gas SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID METAL-ORGANIC FRAMEWORKS; MIXED-MATRIX MEMBRANES; HOLLOW-FIBER MEMBRANES; CO2/CH4 SEPARATION; CARBON-DIOXIDE; POLYIMIDE MEMBRANES; GLASSY-POLYMERS; PERMEATION; ADSORPTION; TRANSPORT AB We demonstrate that the incorporation of Ni-2(dobdc) metal-organic framework nanocrystals into various polyimides can improve the performance of membranes for separating CO2 from CH4 under mixed-gas conditions. Four upper-bound 6FDA-based polyimides, as well as the commercial polymer Matrimid (R), show improved selectivity under mixed-gas feeds when loaded with 15-25 wt% Ni-2(dobdc), while the neat polyimides show diminishing selectivity upon increasing feed pressure. This approach presents an alternative to chemical crosslinking for achieving plasticization resistance, with the added benefit of retaining or increasing permeability while simultaneously reducing chain mobility. C1 [Bachman, Jonathan E.; Long, Jeffrey R.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Long, Jeffrey R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Long, Jeffrey R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Long, JR (reprint author), Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.; Long, JR (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Long, JR (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM jrlong@berkeley.edu FU Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001015]; NSF FX This research was supported through the Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award DE-SC0001015. We also thank the NSF for providing graduate fellowship support for J. E. B., Dr K. R. Meihaus for editorial assistance, and Dr Z. P. Smith for helpful discussions. NR 34 TC 1 Z9 1 U1 20 U2 36 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 6 BP 2031 EP 2036 DI 10.1039/c6ee00865h PG 6 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DP1IR UT WOS:000378244200011 ER PT J AU Nenon, DP Christians, JA Wheeler, LM Blackburn, JL Sanehira, EM Dou, BJ Olsen, ML Zhu, K Berrya, JJ Luther, JM AF Nenon, David P. Christians, Jeffrey A. Wheeler, Lance M. Blackburn, Jeffrey L. Sanehira, Erin M. Dou, Benjia Olsen, Michele L. Zhu, Kai Berrya, Joseph J. Luther, Joseph M. TI Structural and chemical evolution of methylammonium lead halide perovskites during thermal processing from solution SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID HYBRID SOLAR-CELLS; THIN-FILMS; TRIHALIDE PEROVSKITES; CH3NH3PBI3 PEROVSKITE; CARRIER DYNAMICS; EFFICIENCY; STATE; CRYSTALLIZATION; TEMPERATURE; PERFORMANCE AB Following the prominent success of CH3NH3PbI3 in photovoltaics and other optoelectronic applications, focus has been placed on better understanding perovskite crystallization from precursor and intermediate phases in order to facilitate improved crystallinity often desirable for advancing optoelectronic properties. Understanding of stability and degradation is also of critical importance as these materials seek commercial applications. In this study, we investigate the evolution of perovskites formed from targeted precursor chemistries by correlating in situ temperature-dependent X-ray diffraction, thermogravimetric analysis, and mass spectral analysis of the evolved species. This suite of analyses reveals important precursor composition-induced variations in the processes underpinning perovskite formation and degradation. The addition of Cl- leads to widely different precursor evolution and perovskite formation kinetics, and results in significant changes to the degradation mechanism, including suppression of crystalline PbI2 formation and modification of the thermal stability of the perovskite phase. This work highlights the role of perovskite precursor chemistry in both its formation and degradation. C1 [Nenon, David P.; Christians, Jeffrey A.; Wheeler, Lance M.; Blackburn, Jeffrey L.; Sanehira, Erin M.; Dou, Benjia; Olsen, Michele L.; Zhu, Kai; Berrya, Joseph J.; Luther, Joseph M.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Sanehira, Erin M.] Univ Washington, Dept Elect Engn, Seattle, WA 98195 USA. [Dou, Benjia] Univ Colorado, Dept Elect Comp & Energy Engn, Boulder, CO 80309 USA. RP Luther, JM (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM joey.luther@nrel.gov RI Christians, Jeffrey/G-2519-2013 OI Christians, Jeffrey/0000-0002-6792-9741 FU Laboratory Directed Research and Development program at NREL; hybrid perovskite solar cell program of the National Center for Photovoltaics - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Solar Energy Technologies Office [DE-AC36-08-GO28308]; DOE [DE-AC3608GO28308]; NASA Space Technology Research Fellowship FX This material is based upon work funded by the Laboratory Directed Research and Development program at NREL. J. A. C., K. Z., and J. J. B. acknowledge support from the hybrid perovskite solar cell program of the National Center for Photovoltaics funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Solar Energy Technologies Office under Contract No. DE-AC36-08-GO28308. L. M. W. and J. L. B. acknowledge the Solar Photochemistry Program, Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy (DOE). DOE funding to NREL provided through grant DE-AC3608GO28308. Support for E. M. S. was provided by the NASA Space Technology Research Fellowship. D. P. N. acknowledges the Science Undergraduate Laboratory Internship (SULI) program at NREL. NR 60 TC 15 Z9 15 U1 19 U2 52 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 6 BP 2072 EP 2082 DI 10.1039/c6ee01047d PG 11 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DP1IR UT WOS:000378244200016 ER PT J AU Duan, B Yang, J Salvador, JR He, Y Zhao, B Wang, SY Wei, P Ohuchi, FS Zhang, WQ Hermann, RP Gourdon, O Mao, SX Cheng, YW Wang, CM Liu, J Zhai, PC Tang, XF Zhang, QJ Yang, JH AF Duan, Bo Yang, Jiong Salvador, James R. He, Yang Zhao, Bo Wang, Shanyu Wei, Ping Ohuchi, Fumio S. Zhang, Wenqing Hermann, Raphael P. Gourdon, Olivier Mao, Scott X. Cheng, Yingwen Wang, Chongmin Liu, Jun Zhai, Pengcheng Tang, Xinfeng Zhang, Qingjie Yang, Jihui TI Electronegative guests in CoSb3 SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID THERMOELECTRIC PROPERTIES; TRANSPORT-PROPERTIES; FILLED COSB3; SKUTTERUDITES; PERFORMANCE; SYSTEM; FIGURE; MERIT; GA AB Introducing guests into a host framework to form a so called inclusion compound can be used to design materials with new and fascinating functionalities. The vast majority of inclusion compounds have electropositive guests with neutral or negatively charged frameworks. Here, we show a series of electronegative guest filled skutterudites with inverse polarity. The strong covalent guest-host interactions observed for the electronegative group VIA guests, i.e., S and Se, feature a unique localized "cluster vibration'' which significantly influences the lattice dynamics, together with the point-defect scattering caused by element substitutions, resulting in very low lattice thermal conductivity values. The findings of electronegative guests provide a new perspective for guest-filling in skutterudites, and the covalent filler/lattice interactions lead to an unusual lattice dynamics phenomenon which can be used for designing high-efficiency thermoelectric materials and novel functional inclusion compounds with open structures. C1 [Duan, Bo; Yang, Jiong; Zhao, Bo; Wang, Shanyu; Wei, Ping; Ohuchi, Fumio S.; Yang, Jihui] Univ Washington, Dept Mat Sci & Engn, Seattle, WA 98195 USA. [Duan, Bo; Wei, Ping; Zhai, Pengcheng; Tang, Xinfeng; Zhang, Qingjie] Wuhan Univ Technol, State Key Lab Adv Technol Mat Synth & Proc, Wuhan 430070, Peoples R China. [Yang, Jiong; Zhang, Wenqing] Shanghai Univ, Mat Genome Inst, Shanghai 200444, Peoples R China. [Salvador, James R.] Gen Motors R&D Ctr, Chem & Mat Syst Lab, Warren, MI 48090 USA. [He, Yang; Mao, Scott X.] Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA. [Hermann, Raphael P.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Gourdon, Olivier] ZS Pharma, Res & Dev, Coppell, TX 75019 USA. [Cheng, Yingwen; Liu, Jun] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA. [Wang, Chongmin] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Zhang, WQ (reprint author), Shanghai Univ, Mat Genome Inst, Shanghai 200444, Peoples R China. EM wqzhang@mail.sic.ac.cn; zhangqj@whut.edu.cn; jihuiy@uw.edu RI Hermann, Raphael/F-6257-2013; Zhang, Wenqing/K-1236-2012; Yang, Jiong/K-6330-2014 OI Hermann, Raphael/0000-0002-6138-5624; Yang, Jiong/0000-0002-5862-5981 FU U.S. Department of Energy [DE-EE005432]; GM; National Science Foundation [1235535]; U.S. Department of Energy, 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; Natural Science Foundation of China [11234012, 51572167]; Program of Shanghai Subject Chief Scientist [16XD1401100]; Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning; National Basic Research Program of China [2013CB632505]; National Natural Science Foundation of China [51302205]; China Postdoctoral Science Foundation [2013M531752]; DOE's Office of Biological and Environmental Research at PNNL; Scientific User Facilities Division; Office of Basic Energy Sciences; U.S. Department of Energy FX This work was supported by U.S. Department of Energy under corporate agreement DE-EE005432, by GM, and by National Science Foundation under award number 1235535. R. H. acknowledges support by U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division for the neutron diffraction measurements and analysis work. A portion of this research at ORNL's Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. Melanie Kirkham and Ashfia Huq are acknowledged for assistance during neutron diffraction data acquisition. W. Z. acknowledges support by Natural Science Foundation of China under Grant No. 11234012 and No. 51572167, and support by Program of Shanghai Subject Chief Scientist (No. 16XD1401100). Jiong Yang acknowledges support by the Program for Professor of Special Appointment (Eastern Scholar) at Shanghai Institutions of Higher Learning. Q. Z. acknowledges support by National Basic Research Program of China (No. 2013CB632505), National Natural Science Foundation of China (No. 51302205), and China Postdoctoral Science Foundation (No. 2013M531752). The TEM work was conducted in the William R. Wiley Environmental Molecular Sciences Laboratory, a National Scientific User Facility sponsored by DOE's Office of Biological and Environmental Research and located at PNNL. NR 46 TC 5 Z9 5 U1 24 U2 36 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 6 BP 2090 EP 2098 DI 10.1039/c6ee00322b PG 9 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DP1IR UT WOS:000378244200018 ER PT J AU Needleman, DB Poindexter, JR Kurchin, RC Peters, IM Wilson, G Buonassisi, T AF Needleman, David Berney Poindexter, Jeremy R. Kurchin, Rachel C. Peters, I. Marius Wilson, Gregory Buonassisi, Tonio TI Economically sustainable scaling of photovoltaics to meet climate targets SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID SILICON SOLAR-CELLS; POWER; INDUSTRY; EFFICIENCIES; DEPLOYMENT; PATHWAYS; MODULES; GROWTH; ENERGY; PRICE AB To meet climate targets, power generation capacity from photovoltaics (PV) in 2030 will have to be much greater than is predicted from either steady state growth using today's manufacturing capacity or industry roadmaps. Analysis of whether current technology can scale, in an economically sustainable way, to sufficient levels to meet these targets has not yet been undertaken, nor have tools to perform this analysis been presented. Here, we use bottom-up cost modeling to predict cumulative capacity as a function of technological and economic variables. We find that today's technology falls short in two ways: profits are too small relative to upfront factory costs to grow manufacturing capacity rapidly enough to meet climate targets, and costs are too high to generate enough demand to meet climate targets. We show that decreasing the capital intensity (capex) of PV manufacturing to increase manufacturing capacity and effectively reducing cost (e.g., through higher efficiency) to increase demand are the most effective and least risky ways to address these barriers to scale. We also assess the effects of variations in demand due to hard-to-predict factors, like public policy, on the necessary reductions in cost. Finally, we review examples of redundant technology pathways for crystalline silicon PV to achieve the necessary innovations in capex, performance, and price. C1 [Needleman, David Berney; Poindexter, Jeremy R.; Kurchin, Rachel C.; Peters, I. Marius; Buonassisi, Tonio] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Wilson, Gregory] Natl Renewable Energy Lab, Natl Ctr Photovolta, Golden, CO 80401 USA. RP Needleman, DB (reprint author), MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. EM davidbn@alum.mit.edu; buonassisi@mit.edu FU Engineering Research Center Program of the National Science Foundation; Office of Energy Efficiency and Renewable Energy of the Department of Energy (DOE) under NSF [EEC-1041895]; Department of Defense (DoD) through the National Defense Science & Engineering Graduate (NDSEG) Fellowship program FX We thank P. Mints (SPV Market Research), R. Fu, M. Woodhouse, and K. Horowitz (NREL), D. Weiss and R. Garabedian (First Solar), BJ Stanbery (Siva Power), and L. Sekaric (U.S. DOE) for fruitful discussions, J. D. Jenkins (MIT), W. Tumas, N. M. Haegel, P. A. Basore, and S. Kurtz (NREL), and G. R. Sherman (PACE Financial Services) for critical reading of the manuscript, and F. Frankel (MIT) for advice regarding formatting of the figures. This material is based upon work supported by the Engineering Research Center Program of the National Science Foundation and the Office of Energy Efficiency and Renewable Energy of the Department of Energy (DOE) under NSF Cooperative Agreement No. EEC-1041895. D. Berney Needleman acknowledges the support of the Department of Defense (DoD) through the National Defense Science & Engineering Graduate (NDSEG) Fellowship program. NR 70 TC 0 Z9 0 U1 4 U2 8 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 6 BP 2122 EP 2129 DI 10.1039/c6ee00484a PG 8 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DP1IR UT WOS:000378244200021 ER PT S AU Efimov, A AF Efimov, Anatoly BE Hemmati, H Boroson, DM TI Gigabit per second modulation and transmission of a partially coherent beam through laboratory turbulence SO FREE-SPACE LASER COMMUNICATION AND ATMOSPHERIC PROPAGATION XXVIII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Free-Space Laser Communication and Atmospheric Propagation XXVIII CY FEB 15-16, 2016 CL San Francisco, CA SP SPIE DE Scintillations; Atmospheric turbulence; Free-Space Optical Communication; Partially coherent beam; Multimode fiber; Gigabit; Gbps ID SPATIAL COHERENCE AB A partially coherent beam (PCB) is modulated at 1 Gbps with pseudorandom bit sequence data stream and propagated through laboratory turbulence. Eye diagrams are measured and compared to those resulting from a fully coherent beam propagated through the same turbulence. Reduced scintillations of the PCB, as measured separately, expectedly result in a higher quality eye as compared to that of a fully coherent beam. Experimental data is supported by numerical modeling. This work demonstrates the feasibility and simplicity of using PCBs for Gbps data rate free-space optical communication through turbulent atmosphere. C1 [Efimov, Anatoly] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Efimov, A (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. OI Efimov, Anatoly/0000-0002-5559-4147 NR 13 TC 0 Z9 0 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-62841-974-0 J9 PROC SPIE PY 2016 VL 9739 AR 97390L DI 10.1117/12.2208752 PG 6 WC Optics; Physics, Applied SC Optics; Physics GA BE9KN UT WOS:000377708200018 ER PT J AU Dafflon, B Hubbard, S Ulrich, C Peterson, J Wu, YX Wainwright, H Kneafsey, TJ AF Dafflon, Baptiste Hubbard, Susan Ulrich, Craig Peterson, John Wu, Yuxin Wainwright, Haruko Kneafsey, Timothy J. TI Geophysical estimation of shallow permafrost distribution and properties in an ice-wedge polygon-dominated Arctic tundra region SO GEOPHYSICS LA English DT Article ID FREEZING-POINT DEPRESSION; SOIL ORGANIC-CARBON; ELECTRICAL-CONDUCTIVITY; RESISTIVITY TOMOGRAPHY; GROUND-ICE; CLIMATE-CHANGE; COASTAL-PLAIN; ACTIVE LAYER; SP-NOV; ALASKA AB Shallow permafrost distribution and characteristics are important for predicting ecosystem feedbacks to a changing climate over decadal to century timescales because they can drive active layer deepening and land surface deformation, which in turn can significantly affect hydrologic and biogeochemical responses, including greenhouse gas dynamics. As part of the U.S. Department of Energy Next-Generation Ecosystem Experiments-Arctic, we have investigated shallow Arctic permafrost characteristics at a site in Barrow, Alaska, with the objective of improving our understanding of the spatial distribution of shallow permafrost, its associated properties, and its links with landscape microtopography. To meet this objective, we have acquired and integrated a variety of information, including electric resistance tomography data, frequency-domain electromagnetic induction data, laboratory core analysis, petrophysical studies, high-resolution digital surface models, and color mosaics inferred from kite-based landscape imaging. The results of our study provide a comprehensive and high-resolution examination of the distribution and nature of shallow permafrost in the Arctic tundra, including the estimation of ice content, porosity, and salinity. Among other results, porosity in the top 2 m varied between 85% (besides ice wedges) and 40%, and was negatively correlated with fluid salinity. Salinity directly influenced ice and unfrozen water content and indirectly influenced the soil organic matter content. A relatively continuous but depth-variable increase in salinity led to a partially unfrozen saline layer (cryopeg) located below the top of the permafrost. The cryopeg environment could lead to year-round microbial production of greenhouse gases. Results also indicated a covariability between topography and permafrost characteristics including ice-wedge and salinity distribution. In addition to providing insight about the Arctic ecosystem, through integration of lab-based petrophysical results with field data, this study also quantified the key controls on electric resistivity at this Arctic permafrost site, including salinity, porosity, water content, ice content, soil organic matter content, and lithologic properties. C1 [Dafflon, Baptiste; Hubbard, Susan; Ulrich, Craig; Peterson, John; Wu, Yuxin; Wainwright, Haruko; Kneafsey, Timothy J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Dafflon, B (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. EM bdafflon@lbl.gov; sshubbard@lbl.gov; culrich@lbl.gov; jepeterson@lbl.gov; ywu3@lbl.gov; hmwainwright@lbl.gov; tjkneafsey@lbl.gov RI Hubbard, Susan/E-9508-2010; Wainwright, Haruko/A-5670-2015; Wu, Yuxin/G-1630-2012; Dafflon, Baptiste/G-2441-2015 OI Wainwright, Haruko/0000-0002-2140-6072; Wu, Yuxin/0000-0002-6953-0179; FU Office of Biological and Environmental Research in the DOE Office of Science; [DE-AC02-05CH11231] FX The Next-Generation Ecosystem Experiments (NGEE Arctic) project is supported by the Office of Biological and Environmental Research in the DOE Office of Science. This NGEE-Arctic research is supported through contract number DE-AC02-05CH11231 to Lawrence Berkeley National Laboratory. Data sets are available from Dafflon et al. (2015) or by contacting the authors. Logistical support in Barrow was provided by UMIAQ, LLC. The authors thank S. Wullschleger (NGEE-Arctic PI, ORNL), N. Quinn (LBNL) for lending us EM38 tools, A. Kemna (University of Bonn) for providing 2D complex resistivity imaging codes, C. Tweedie (University of Texas at El Paso) for providing LiDAR data, C. Tweedie and S. Vargas (University of Texas at El Paso) for providing advice in kite-based aerial imaging, A. Kholodov (University of Alaska at Fairbanks) for his help with field coring efforts, V. Romanovsky (University of Alaska at Fairbanks) for providing soil temperature data, and D. Graham (ORNL) for drilling core Z0#146. NR 94 TC 2 Z9 2 U1 5 U2 10 PU SOC EXPLORATION GEOPHYSICISTS PI TULSA PA 8801 S YALE ST, TULSA, OK 74137 USA SN 0016-8033 EI 1942-2156 J9 GEOPHYSICS JI Geophysics PD JAN-FEB PY 2016 VL 81 IS 1 BP WA247 EP WA263 DI 10.1190/GEO2015-0175.1 PG 17 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA DO6GA UT WOS:000377880100043 ER PT J AU Dou, S Nakagawa, S Dreger, D Ajo-Franklin, J AF Dou, Shan Nakagawa, Seiji Dreger, Douglas Ajo-Franklin, Jonathan TI A rock-physics investigation of unconsolidated saline permafrost: P-wave properties from laboratory ultrasonic measurements SO GEOPHYSICS LA English DT Article ID SEISMIC TOMOGRAPHY; POROUS-MEDIA; VELOCITY; STRENGTH; POINT; SOILS; TEMPERATURES; ATTENUATION; CREEP; WATER AB Saline permafrost is sensitive to thermal disturbances and is prone to subsidence, which renders it a major source of geohazard in Arctic coastal environments. Seismic methods could be used to map and monitor saline permafrost at scales of geotechnical interests because of the ice-content dependencies of seismic properties. We have developed a comprehensive study of the ultrasonic P-wave properties (i.e., velocity and attenuation) of synthetic saline permafrost samples for a range of salinities and temperatures, and measurements conducted on a fine-grained permafrost core obtained from Barrow, Alaska. The resulting data consist of P-wave properties presented as functions of temperature and salinity. Notable observations include the following: P-wave velocities showed marked reductions in the presence of dissolved salts and complex variations resulting from the water-to-ice phase transitions; strong P-wave attenuation was present in the temperature intervals in which the samples were partially frozen. When presented as functions of ice saturation, the data sets lead us to two key findings: (1) neither a purely cementing nor a purely pore-filling model of the pore-scale distributions of ice could adequately fit the observed velocity data and (2) although the velocities increase monotonically with increasing ice saturations, P-wave attenuation reaches a maximum at intermediate ice saturations - contrary to the ordinary expectation of decreasing attenuation with increasing velocities. The observed ice-content dependencies of P-wave properties, along with the implications on the probable pore-scale distributions of ice, provide a valuable basis for rock-physics modeling, which in turn could facilitate seismic characterizations of saline permafrost. C1 [Dou, Shan; Dreger, Douglas] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA. [Dou, Shan; Nakagawa, Seiji; Ajo-Franklin, Jonathan] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Earth & Environm Sci Area, Energy Geosci Div, Berkeley, CA 94720 USA. RP Dou, S (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Earth & Environm Sci Area, Energy Geosci Div, Berkeley, CA 94720 USA. EM shandou.seismo@gmail.com; snakagawa@lbl.gov; ddreger@berkeley.edu; jbajo-franklin@lbl.gov RI Ajo-Franklin, Jonathan/G-7169-2015; Nakagawa, Seiji/F-9080-2015; Dou, Shan/H-5085-2016 OI Nakagawa, Seiji/0000-0002-9347-0903; Dou, Shan/0000-0001-5420-8489 FU Office of Biological and Environmental Research in the DOE Office of Science [DEAC0205CH11231, DE-AC05-00OR22725] FX As part of the Next-Generation Ecosystem Experiments-Arctic (NGEE-Arctic) project sponsored by the Office of Biological and Environmental Research in the DOE Office of Science, this study was supported through contract DEAC0205CH11231 to the Lawrence Berkeley National Laboratory and through contract DE-AC05-00OR22725 to the Oak Ridge National Laboratory. We would like to thank S. Hubbard (Lawrence Berkeley National Laboratory) and S. Wullschleger (Oak Ridge National Laboratory) for their leadership within the NGEE-Arctic program. T. Teague (University of California, Berkeley) and M. Voltolini (Lawrence Berkeley National Laboratory) assisted in conducting XRPD analysis of the permafrost core sample. M. Robertson, P. Cook, and J. Erspamer (all from Lawrence Berkeley National Laboratory) provided substantial assistance in setting up the measurement system. Last but not least, we would like to thank the three reviewers - D. Schmitt, M. Prasad, one anonymous reviewer - and the associate editor J. Bradford for their constructive reviews and comments. NR 52 TC 1 Z9 1 U1 3 U2 6 PU SOC EXPLORATION GEOPHYSICISTS PI TULSA PA 8801 S YALE ST, TULSA, OK 74137 USA SN 0016-8033 EI 1942-2156 J9 GEOPHYSICS JI Geophysics PD JAN-FEB PY 2016 VL 81 IS 1 BP WA233 EP WA245 DI 10.1190/GEO2015-0176.1 PG 13 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA DO6GA UT WOS:000377880100044 ER PT S AU Morusupalli, R Rao, R Lee, TK Shen, YL Kunz, M Tamura, N Budiman, AS AF Morusupalli, Rao Rao, R. Lee, Tae-Kyu Shen, Yu-Lin Kunz, M. Tamura, N. Budiman, A. S. BE Budiman, AS Tay, A Caldwell, A Aberle, A Dauskardt, R TI Critical temperature shift for Stress Induced Voiding in Advanced Cu Interconnects for 32 nm and beyond SO INTERNATIONAL CONFERENCE ON MATERIALS FOR ADVANCED TECHNOLOGIES (ICMAT2015), SYMPOSIUM C - SOLAR PV (PHOTOVOLTAICS) MATERIALS, MANUFACTURING AND RELIABILITY SE Procedia Engineering LA English DT Proceedings Paper CT 8th International Conference on Materials for Advanced Technologies (ICMAT) / Symposium C - Solar PV (Photovoltaics) Materials, Manufacturing and Reliability / 4th Photonics Global Conference / Symposium B, N, U, W, Z CY JUN 28-JUL 03, 2015 CL Suntec, SINGAPORE DE Copper; Interconnects; Stress Induced Voiding; Stress Migration; Reliability; Plastic Deformation; Modeling; FEM ID X-RAY MICRODIFFRACTION; SINGLE-CRYSTAL MULTILAYERS; MECHANICAL-PROPERTIES; PLASTICITY; NANOSTRUCTURES; FABRICATION; LINES AB Work showing evidence of a shift in the Stress Migration (SM) peak profile temperature for smaller interconnect linewidths typically associated with the 32 nm technology node and beyond is presented here. With other parameters (fabrication, materials, line thickness and via diameter being kept nominal among all these samples), this clear shift towards the lower temperatures for smaller linewidths appear to indicate a size effect in the Stress Migration in advanced Cu interconnect scheme. The synchrotron x-ray micro-diffraction experiment, is used to show that plasticity is involved in the stress relaxation process at about 200 degrees C, but not at higher temperature nor at room temperature. Such plasticity-assisted strain relaxation in interconnects especially at lower temperature range could explain the critical temperature shift observed in the present study, in addition to the typical diffusion-assisted mechanism. Further, the synchrotron X-ray micro-diffraction experiments also suggests indications of plasticity-assisted voiding. Numerical finite element analyses were also conducted in conjunction with the experimental study, to provide greater insight. The modelling result demonstrates the importance of creep plasticity in causing thermal stress relaxation in Cu interconnects. (C) 2016 The Authors. Published by Elsevier Ltd. C1 [Morusupalli, Rao; Lee, Tae-Kyu] CISCO Syst, CQT, San Jose, CA 95134 USA. [Rao, R.] Vitesse Semicond Corp, 741 Calle Plan, Camarillo, CA 93012 USA. [Shen, Yu-Lin] Univ New Mexico, Dept Mech Engn, Albuquerque, NM 87131 USA. [Kunz, M.; Tamura, N.] Berkeley Lab, ALS, Berkeley, CA 94720 USA. [Budiman, A. S.] SUTD, Singapore 487372, Singapore. RP Budiman, AS (reprint author), SUTD, Singapore 487372, Singapore. EM suriadi@alumni.stanford.edu RI Shen, Yu-Lin/C-1942-2008 NR 24 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA SARA BURGERHARTSTRAAT 25, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1877-7058 J9 PROCEDIA ENGINEER PY 2016 VL 139 BP 32 EP 40 DI 10.1016/j.proeng.2015.09.229 PG 9 WC Energy & Fuels; Engineering, Multidisciplinary SC Energy & Fuels; Engineering GA BE9RU UT WOS:000378108200005 ER PT S AU Rengarajan, KN Radchenko, I Illya, G Handara, V Kunz, M Tamura, N Budiman, AS AF Rengarajan, Karthic Narayanan Radchenko, Ihor Illya, Gregoria Handara, Vincent Kunz, Martin Tamura, Nobumichi Budiman, Arief Suriadi BE Budiman, AS Tay, A Caldwell, A Aberle, A Dauskardt, R TI Low Stress Encapsulants? Influence of Encapsulation Materials on Stress and Fracture of Thin Silicon Solar Cells as Revealed by Synchrotron X-ray Submicron Diffraction SO INTERNATIONAL CONFERENCE ON MATERIALS FOR ADVANCED TECHNOLOGIES (ICMAT2015), SYMPOSIUM C - SOLAR PV (PHOTOVOLTAICS) MATERIALS, MANUFACTURING AND RELIABILITY SE Procedia Engineering LA English DT Proceedings Paper CT 8th International Conference on Materials for Advanced Technologies (ICMAT) / Symposium C - Solar PV (Photovoltaics) Materials, Manufacturing and Reliability / 4th Photonics Global Conference / Symposium B, N, U, W, Z CY JUN 28-JUL 03, 2015 CL Suntec, SINGAPORE DE Solar Cell; Silicon Stress; Synchrotron X-ray Micro-Diffraction; Silicon Cell Fracture ID SINGLE-CRYSTAL MULTILAYERS; MICRODIFFRACTION; PLASTICITY; CRACKS; WHITE; BEAM; SI; CU AB We study the effect of two polymer encapsulations with different material properties such as Young's modulus (E), yield strength etc. on the residual stress of mono-crystalline silicon. We observe through synchrotron X-ray microdiffraction that, solar photovoltaic (PV) module laminated with encapsulants A (soft) and B (stiff) which have Young's modulus of 6.34 and 28.32 MPa respectively, reveals distinct variations in residual stress of silicon. The stress of silicon measured near the solder (stress concentration region), showed a maximum quantitative value of similar to 300 MPa with encapsulant A whereas for the solar PV with encapsulant B, it showed a much higher value of similar to 450 MPa. Further correlation of stress to fracture/crack initiation events of silicon were also understood using three point bending tests. The result shows that with encapsulant A, crack initiation of silicon at a mean force of similar to 1.2 KN is observed whereas for the PV with encapsulant B, silicon cracked at much lower force of similar to 0.3 KN. These studies confirm that encapsulant materials have a significant effect on the residual stress of silicon, which directly affects the working efficiency and reliability of the solar PV. (C) 2016 The Authors. Published by Elsevier Ltd. C1 [Rengarajan, Karthic Narayanan; Radchenko, Ihor; Budiman, Arief Suriadi] Singapore Univ Technol & Design, Singapore, Singapore. [Illya, Gregoria; Handara, Vincent] Surya Univ, Ctr Solar Photovolta CPV, Tangerang, Indonesia. [Kunz, Martin; Tamura, Nobumichi] LBNL, Adv Light Source BL 1232, Berkeley, CA USA. RP Budiman, AS (reprint author), Singapore Univ Technol & Design, Singapore, Singapore. EM asbudiman@sutd.edu.sg NR 28 TC 3 Z9 3 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA SARA BURGERHARTSTRAAT 25, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1877-7058 J9 PROCEDIA ENGINEER PY 2016 VL 139 BP 76 EP 86 DI 10.1016/j.proeng.2015.09.230 PG 11 WC Energy & Fuels; Engineering, Multidisciplinary SC Energy & Fuels; Engineering GA BE9RU UT WOS:000378108200011 ER PT S AU Tian, T Morusupalli, R Shin, H Son, HY Byun, KY Joo, YC Caramto, R Smith, L Shen, YL Kunz, M Tamura, N Budiman, AS AF Tian, Tian Morusupalli, R. Shin, H. Son, H. -Y. Byun, K. -Y. Joo, Y. -C. Caramto, R. Smith, L. Shen, Y-L. Kunz, M. Tamura, N. Budiman, A. S. BE Budiman, AS Tay, A Caldwell, A Aberle, A Dauskardt, R TI On the Mechanical Stresses of Cu Through-Silicon Via (TSV) Samples Fabricated by SK Hynix vs. SEMATECH - Enabling Robust and Reliable 3-D Interconnect/Integrated Circuit (IC) Technology SO INTERNATIONAL CONFERENCE ON MATERIALS FOR ADVANCED TECHNOLOGIES (ICMAT2015), SYMPOSIUM C - SOLAR PV (PHOTOVOLTAICS) MATERIALS, MANUFACTURING AND RELIABILITY SE Procedia Engineering LA English DT Proceedings Paper CT 8th International Conference on Materials for Advanced Technologies (ICMAT) / Symposium C - Solar PV (Photovoltaics) Materials, Manufacturing and Reliability / 4th Photonics Global Conference / Symposium B, N, U, W, Z CY JUN 28-JUL 03, 2015 CL Suntec, SINGAPORE DE 3-D interconnects; Cu TSV; X-ray microdiffraction ID X-RAY MICRODIFFRACTION; SINGLE-CRYSTAL MULTILAYERS; PLASTICITY; NANOSTRUCTURES; DIFFRACTION; EVOLUTION; LINES; BEAM AB One of the key enablers for the successful integration of 3-D interconnects using the Through-Silicon Via (TSV) schemes is the control of the mechanical stresses in the Cu TSV itself as well as in the surrounding silicon substrate. The synchrotron-sourced X-ray microdiffraction technique has been recognized to allow some important advantages compared to other techniques in characterization of the mechanical stresses in a TSV sample. This approach have been used to study Cu TSV samples from SK Hynix, Inc. earlier as well as more recently from SEMATECH, and we have found interesting differences in the stress states of the Cu TSV. We proposed a possible explanation of the observed differences. This fundamental understanding could lead to improved stress control and hence reliability in the Cu TSV samples, as well as to reduce its impact to the silicon electron mobility and hence to device performance in general. (C) 2016 The Authors. Published by Elsevier Ltd. C1 [Tian, Tian] Maxim Integrated, San Jose, CA USA. [Morusupalli, R.] Cisco Syst, CQT, San Jose, CA 95134 USA. [Shin, H.; Joo, Y. -C.] Seoul Natl Univ, Dept Mat Sci & Engn, Seoul 151, South Korea. [Son, H. -Y.; Byun, K. -Y.] Hynix Semicond Inc, R&D Div, PKG Dev Grp, Seoul, South Korea. [Caramto, R.; Smith, L.] SEMATECH, Albany, NY 12203 USA. [Shen, Y-L.] Univ New Mexico, Dept Mech Engn, Albuquerque, NM 87131 USA. [Kunz, M.; Tamura, N.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Budiman, A. S.] Singapore Univ Technol & Design, Singapore 487372, Singapore. RP Budiman, AS (reprint author), Singapore Univ Technol & Design, Singapore 487372, Singapore. EM suriadi@alumni.stanford.edu RI Shen, Yu-Lin/C-1942-2008 NR 39 TC 5 Z9 5 U1 4 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA SARA BURGERHARTSTRAAT 25, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1877-7058 J9 PROCEDIA ENGINEER PY 2016 VL 139 BP 101 EP 111 DI 10.1016/j.proeng.2015.09.242 PG 11 WC Energy & Fuels; Engineering, Multidisciplinary SC Energy & Fuels; Engineering GA BE9RU UT WOS:000378108200014 ER PT S AU Tippabhotla, SK Radchenko, I Rengarajan, KN Illya, G Handara, V Kunz, M Tamura, N Budiman, AS AF Tippabhotla, Sasi Kumar Radchenko, Ihor Rengarajan, Karthic Narayanan Illya, Gregoria Handara, Vincent Kunz, Martin Tamura, Nobumichi Budiman, Arief Suriadi BE Budiman, AS Tay, A Caldwell, A Aberle, A Dauskardt, R TI Synchrotron X-ray Micro-diffraction - Probing Stress State in Encapsulated Thin Silicon Solar Cells SO INTERNATIONAL CONFERENCE ON MATERIALS FOR ADVANCED TECHNOLOGIES (ICMAT2015), SYMPOSIUM C - SOLAR PV (PHOTOVOLTAICS) MATERIALS, MANUFACTURING AND RELIABILITY SE Procedia Engineering LA English DT Proceedings Paper CT 8th International Conference on Materials for Advanced Technologies (ICMAT) / Symposium C - Solar PV (Photovoltaics) Materials, Manufacturing and Reliability / 4th Photonics Global Conference / Symposium B, N, U, W, Z CY JUN 28-JUL 03, 2015 CL Suntec, SINGAPORE ID MICRODIFFRACTION; SYSTEMS AB There has been a strong commercial push towards thinner silicon in the solar photovoltaic (PV) technologies due to the significant cost reduction associated with it. However, in current products made from crystalline solar cell technologies, normal in-plane tensile stress resulting in fracture of silicon cells are observed. To further understand this phenomenon, the synchrotron X-ray micro-diffraction tool was used to perform stress measurements and mapping of the solar cells in the vicinity of the most typically observed crack initiation location, the solder joint. This technique is unique as it has the capabilities to quantitatively determine the stresses and map these stresses with a micron resolution, all while the silicon cells are in encapsulation. A fundamental understanding of the stress magnitudes as well as microstructural characteristics that could lead to crack initiation and propagation could be obtained with this technique. This also confirms that the control of mechanical stress is the key to enable thin silicon solar cell technologies in the coming years. (C) 2016 The Authors. Published by Elsevier Ltd. C1 [Tippabhotla, Sasi Kumar; Radchenko, Ihor; Rengarajan, Karthic Narayanan; Budiman, Arief Suriadi] Singapore Univ Technol & Design, Singapore, Singapore. [Illya, Gregoria; Handara, Vincent] Surya Univ, Ctr Solar Photovolta CPV, Tangerang, Indonesia. [Kunz, Martin; Tamura, Nobumichi] LBNL, Adv Light Source BL 1232, Berkeley, CA USA. RP Tippabhotla, SK (reprint author), Singapore Univ Technol & Design, Singapore, Singapore. EM sasi_kumar@mymail.sutd.edu.sg NR 22 TC 3 Z9 3 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA SARA BURGERHARTSTRAAT 25, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1877-7058 J9 PROCEDIA ENGINEER PY 2016 VL 139 BP 123 EP 133 DI 10.1016/j.proeng.2015.09.241 PG 11 WC Energy & Fuels; Engineering, Multidisciplinary SC Energy & Fuels; Engineering GA BE9RU UT WOS:000378108200017 ER PT J AU Sames, WJ List, FA Pannala, S Dehoff, RR Babu, SS AF Sames, W. J. List, F. A. Pannala, S. Dehoff, R. R. Babu, S. S. TI The metallurgy and processing science of metal additive manufacturing SO INTERNATIONAL MATERIALS REVIEWS LA English DT Review DE Advanced manufacturing; Additive manufacturing review; 3D printing; Metallurgy ID LASER MELTING SLM; 316L STAINLESS-STEEL; NET SHAPING LENS; OF-THE-ART; MECHANICAL-PROPERTIES; INCONEL 718; RESIDUAL-STRESSES; MELTED TI-6AL-4V; HEAT-TREATMENT; ULTRASONIC CONSOLIDATION AB Additive manufacturing (AM), widely known as 3D printing, is a method of manufacturing that forms parts from powder, wire or sheets in a process that proceeds layer by layer. Many techniques (using many different names) have been developed to accomplish this via melting or solid-state joining. In this review, these techniques for producing metal parts are explored, with a focus on the science of metal AM: processing defects, heat transfer, solidification, solid-state precipitation, mechanical properties and post-processing metallurgy. The various metal AM techniques are compared, with analysis of the strengths and limitations of each. Only a few alloys have been developed for commercial production, but recent efforts are presented as a path for the ongoing development of new materials for AM processes. C1 [Sames, W. J.] Texas A&M Univ, Dept Nucl Engn, College Stn, TX 77843 USA. [Sames, W. J.; List, F. A.; Dehoff, R. R.; Babu, S. S.] Oak Ridge Natl Lab, Mfg Demonstrat Facil, Knoxville, TN USA. [List, F. A.; Dehoff, R. R.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN USA. [Pannala, S.] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN USA. [Babu, S. S.] Univ Tennessee, Dept Aerosp & Biomed Engn, Knoxville, TN USA. RP Sames, WJ (reprint author), Texas A&M Univ, Dept Nucl Engn, College Stn, TX 77843 USA.; Sames, WJ (reprint author), Oak Ridge Natl Lab, Mfg Demonstrat Facil, Knoxville, TN USA. EM wsames@tamu.edu RI Dehoff, Ryan/I-6735-2016 OI Dehoff, Ryan/0000-0001-9456-9633 FU U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office [DE-AC05-00OR22725]; UT-Battelle, LLC.; U.S. Department of Energy, Office of Nuclear Energy, Nuclear Energy University Programmes FX Research sponsored by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office, under contract DE-AC05-00OR22725 with UT-Battelle, LLC. This research was also supported by fellowship funding received from the U.S. Department of Energy, Office of Nuclear Energy, Nuclear Energy University Programmes. 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 licence to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. NR 265 TC 19 Z9 19 U1 71 U2 136 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 0950-6608 EI 1743-2804 J9 INT MATER REV JI Int. Mater. Rev. PY 2016 VL 61 IS 5 BP 315 EP 360 DI 10.1080/09506608.2015.1116649 PG 46 WC Materials Science, Multidisciplinary SC Materials Science GA DO8TH UT WOS:000378056200001 ER PT J AU Boyle, TJ Sivonxay, E AF Boyle, Timothy J. Sivonxay, Eric TI Synthesis and characterization of 2-hydroxy-pyridine modified Group 4 alkoxides SO JOURNAL OF COORDINATION CHEMISTRY LA English DT Article DE Alkoxide; 2-hydroxy pyridine; titanium; zirconium; hafnium ID MODIFIED TITANIUM ALKOXIDES; NEO-PENTOXIDE PRECURSORS; X-RAY STRUCTURES; THIN-FILMS; FAMILY; PYRIDINE; COMPLEXES; OXIDE; TIO2 AB The reaction of Group 4 metal alkoxides ([M(OR)(4)]) with the potentially bidentate ligand, 2-hydroxy-pyridine (2-HO-(NC5H4) or H-PyO), led to the isolation of a family of compounds. The products isolated from the reaction of [M(OR)(4)] [where M=Ti, Zr, or Hf; OR=OPri (OCH(CH3)(2)), OBut (OC(CH3)(3)), or ONep (OCH2C(CH3)(3)] under a variety of stoichiometries with H-PyO were identified by single crystal X-ray diffraction as [(OPri)(2)(PyO-kappa(2)(O,N))Ti(mu-OPri)](2) (1), [(ONep)(2)Ti(mu(O)-PyO-kappa(2)(O,N))(2)(mu-ONep)Ti(ONep)(3)] (2), [(ONep)(2)Ti(mu(O)-PyO-kappa(2)(O,N))(eta(1)(N),mu(O)-PyO)(mu-O)Ti(ONep)(2)](2) (2a), [H][(PyO-kappa(2)(O,N))(eta(1)(O)-PyO)Ti(ONep)(3)] (3), [(OR)(2)Zr(mu(O)-PyO-kappa(2)(O,N))(2)(mu-OR)Zr(OR)(3)] (OR=OBut (4), ONep (5)), [(OR)(2)Zr(mu(O,N)-PyO-kappa(2)(O,N))(2)(mu(O,N)-PyO)Zr(OR=OBut (6), ONep (7)), [[(OBut)(2)Zr(mu(O)-PyO-kappa(2)(N,O))(mu(O,N)-PyO)(2)Zr(OBut)](mu(3)-O)](2) (6a), [[(ONep)(PyO-kappa(2)(N,O))Zr(mu(O,N)-PyO-kappa(2)(N,O))(2)(mu(O)-PyO-kappa(2)(N,O))Zr(ONep)](mu(3)-O)](2) (7a), [(OBut)(PyO-kappa(2)(O,N))Zr(mu(O)-PyO-kappa(2)(O,N))(2)((mu(O,N)-PyO)Zr(OBut)(3)] (8), [(OBut)(2)Hf(mu(O)-PyO-kappa(2)(N,O))(2)(mu-OBut)Hf(OBut)(3)] (9), [(OR)(2)M(mu(O)-PyO-kappa(2)(N,O))(2)(mu(O,N)-PyO)M(OR)(3)] (OR=OBut (10), ONep (11)), and [(ONep)(3)Hf(mu-ONep)(eta(1)(N),mu(O)-PyO)](2)Hf(ONep)(2) (12).tol. The structural diversity of the binding modes of the PyO led to a number of novel structure types in comparison to other pyridine alkoxy derivatives. The majority of compounds adopt a dinuclear arrangement (1, 2, 4-11) but oxo-based tetra- (2a and 7a), tri- (12), and monomers (3) were observed as well. Compounds 1-12 were further characterized using a variety of analytical techniques including Fourier Transform Infrared Spectroscopy, elemental analysis, and multinuclear NMR spectroscopy. [GRAPHICS] . C1 [Boyle, Timothy J.; Sivonxay, Eric] Sandia Natl Labs, Adv Mat Lab, POB 5800, Albuquerque, NM 87185 USA. RP Boyle, TJ (reprint author), Sandia Natl Labs, Adv Mat Lab, POB 5800, Albuquerque, NM 87185 USA. EM tjboyle@Sandia.gov FU Laboratory Directed Research and Development (LDRD) programs at Sandia National Laboratories; National Science Foundation CRIF : MU award [CHE04-43580]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors would like to thank the Laboratory Directed Research and Development (LDRD) programs at Sandia National Laboratories for support of this program and Prof. Kemp for the grateful use of the Bruker X-ray diffractometer purchased via the National Science Foundation CRIF : MU award to the University of New Mexico (CHE04-43580). 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 32 TC 0 Z9 0 U1 5 U2 6 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 0095-8972 EI 1029-0389 J9 J COORD CHEM JI J. Coord. Chem. PY 2016 VL 69 IS 9 BP 1419 EP 1438 DI 10.1080/00958972.2016.1183253 PG 20 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DO4PI UT WOS:000377764800002 ER PT S AU Hernandez-Charpak, J Frazer, T Knobloch, J Hoogeboom-Pot, K Nardi, D Chao, WL Jiang, L Tripp, M King, S Kapteyn, H Murnane, M AF Hernandez-Charpak, Jorge Frazer, Travis Knobloch, Joshua Hoogeboom-Pot, Kathleen Nardi, Damiano Chao, Weilun Jiang, Lei Tripp, Marie King, Sean Kapteyn, Henry Murnane, Margaret BE Sanchez, MI Ukraintsev, VA TI Reliable characterization of materials and nanostructured systems << 50nm using coherent EUV beams SO METROLOGY, INSPECTION, AND PROCESS CONTROL FOR MICROLITHOGRAPHY XXX SE Proceedings of SPIE LA English DT Proceedings Paper CT 30th Conference on Metrology, Inspection, and Process Control for Microlithography CY FEB 22-25, 2016 CL San Jose, CA SP SPIE, Nova Measuring Instruments Inc DE Ultrafast X-Rays; nanometrology; nano-mechanical properties; ultrathin films; nondiffusive thermal transport; mean free path spectroscopy; photoacoustic; photothermal ID THERMAL-CONDUCTIVITY; THIN-FILMS; X-RAYS; GENERATION; TRANSPORT; LIGHT; SCATTERING; REGIME; LASERS AB Coherent extreme ultraviolet beams from tabletop high harmonic generation offer revolutionary capabilities for observing nanoscale systems on their intrinsic length and time scales. By launching and monitoring acoustic waves in such systems, we fully characterize the mechanical properties of sub-50nm films. We find that the Poisson's ratio of low-k dielectric materials does not stay constant as often assumed, but increases when bond coordination is below a critical value. Within the same measurement, by following the heat dissipation dynamics from nano-gratings of width 20-1000nm and different periodicities, we confirm the effects of a newly identified collectively-diffusive regime, where closely-spaced nanowires cool faster than widely-spaced ones. C1 [Hernandez-Charpak, Jorge; Frazer, Travis; Knobloch, Joshua; Hoogeboom-Pot, Kathleen; Nardi, Damiano; Kapteyn, Henry; Murnane, Margaret] Univ Colorado, Joint Inst Lab Astrophys, Boulder, CO 80309 USA. [Hernandez-Charpak, Jorge; Frazer, Travis; Knobloch, Joshua; Hoogeboom-Pot, Kathleen; Nardi, Damiano; Kapteyn, Henry; Murnane, Margaret] Univ Colorado, Dept Phys, Boulder, CO 80309 USA. [Hernandez-Charpak, Jorge; Frazer, Travis; Knobloch, Joshua; Hoogeboom-Pot, Kathleen; Nardi, Damiano; Kapteyn, Henry; Murnane, Margaret] NIST, Boulder, CO 80309 USA. [Jiang, Lei; Tripp, Marie; King, Sean] Intel Corp, 2501 NW 229th Ave, Hillsboro, OR 97124 USA. [Chao, Weilun] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Xray Opt, Berkeley, CA 94720 USA. RP Hernandez-Charpak, J (reprint author), Univ Colorado, Joint Inst Lab Astrophys, Boulder, CO 80309 USA.; Hernandez-Charpak, J (reprint author), Univ Colorado, Dept Phys, Boulder, CO 80309 USA.; Hernandez-Charpak, J (reprint author), NIST, Boulder, CO 80309 USA. NR 31 TC 0 Z9 0 U1 1 U2 1 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0013-3 J9 PROC SPIE PY 2016 VL 9778 AR 97780I DI 10.1117/12.2219434 PG 8 WC Optics SC Optics GA BE9KP UT WOS:000377709600016 ER PT J AU Choi, JW Li, ZD Black, CT Sweat, DP Wang, XD Gopalan, P AF Choi, Jonathan W. Li, Zhaodong Black, Charles T. Sweat, Daniel P. Wang, Xudong Gopalan, Padma TI Patterning at the 10 nanometer length scale using a strongly segregating block copolymer thin film and vapor phase infiltration of inorganic precursors SO NANOSCALE LA English DT Article ID ATOMIC LAYER DEPOSITION; SELF-ASSEMBLED NANOLITHOGRAPHY; TEMPERATURE-DEPENDENCE; INTERACTION PARAMETER; NANOWIRE ARRAYS; LITHOGRAPHY; ORIENTATION; TEMPLATES; ALIGNMENT; POLYMERS AB In this work, we demonstrate the use of self-assembled thin films of the cylinder-forming block copolymer poly(4-tert-butylstyrene-block-2-vinylpyridine) to pattern high density features at the 10 nm length scale. This material's large interaction parameter facilitates pattern formation in single-digit nanometer dimensions. This block copolymer's accessible order-disorder transition temperature allows thermal annealing to drive the assembly of ordered 2-vinylpyridine cylinders that can be selectively complexed with the organometallic precursor trimethylaluminum. This unique chemistry converts organic 2-vinylpyridine cylinders into alumina nanowires with diameters ranging from 8 to 11 nm, depending on the copolymer molecular weight. Graphoepitaxy of this block copolymer aligns and registers sub-12 nm diameter nanowires to larger-scale rectangular, curved, and circular features patterned by optical lithography. The alumina nanowires function as a robust hard mask to withstand the conditions required for patterning the underlying silicon by plasma etching. We conclude with a discussion of some of the challenges that arise with using block copolymers for patterning at sub-10 nm feature sizes. C1 [Choi, Jonathan W.; Li, Zhaodong; Wang, Xudong; Gopalan, Padma] Univ Wisconsin, Dept Mat Sci & Engn, 1509 Univ Ave, Madison, WI 53706 USA. [Black, Charles T.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Sweat, Daniel P.] Univ Wisconsin, Dept Chem, 1101 Univ Ave, Madison, WI 53706 USA. RP Gopalan, P (reprint author), Univ Wisconsin, Dept Mat Sci & Engn, 1509 Univ Ave, Madison, WI 53706 USA. EM pgopalan@cae.wisc.edu RI Wang, Xudong/A-7067-2009 FU NSF-CMMI [1462771]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0012704] FX J. C and P. G acknowledge the NSF-CMMI grant 1462771 for support. We acknowledge support from the staff and the use of equipment at the Materials Science Center, Wisconsin Center for Microelectronics. Research was carried out in part at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-SC0012704. We would also like to acknowledge G. Doerk (BNL) for performing roughness analysis for SEM images. NR 55 TC 3 Z9 3 U1 9 U2 18 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 2016 VL 8 IS 22 BP 11595 EP 11601 DI 10.1039/c6nr01409g PG 7 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DO6UU UT WOS:000377919800033 PM 27216015 ER PT J AU Kilbane, JD Chan, EM Monachon, C Borys, NJ Levy, ES Pickel, AD Urban, JJ Schuck, PJ Dames, C AF Kilbane, Jacob D. Chan, Emory M. Monachon, Christian Borys, Nicholas J. Levy, Elizabeth S. Pickel, Andrea D. Urban, Jeffrey J. Schuck, P. James Dames, Chris TI Far-field optical nanothermometry using individual sub-50 nm upconverting nanoparticles SO NANOSCALE LA English DT Article ID UP-CONVERSION LUMINESCENCE; TEMPERATURE; THERMOMETRY; NANOSCALE; NANOCRYSTALS; DEVICES; BRIGHT AB We demonstrate far-field optical thermometry using individual NaYF4 nanoparticles doped with 2% Er3+ and 20% Yb3+. Isolated 20 x 20 x 40 nm(3) particles were identified using only far-field optical imaging, confirmed by subsequent scanning electron microscopy. The luminescence thermometry response for five such single particles was characterized for temperatures from 300 K to 400 K. A standard Arrhenius model widely used for larger particles can still be accurately applied to these sub-50 nm particles, with good particle-to-particle uniformity (response coefficients exhibited standard deviations below 5%). With its spatial resolution on the order of 50 nm when imaging a single particle, far below the diffraction limit, this technique has potential applications for both fundamental thermal measurements and nanoscale metrology in industrial applications. C1 [Kilbane, Jacob D.; Monachon, Christian; Pickel, Andrea D.; Dames, Chris] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA. [Chan, Emory M.; Monachon, Christian; Borys, Nicholas J.; Levy, Elizabeth S.; Urban, Jeffrey J.; Schuck, P. James; Dames, Chris] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. RP Dames, C (reprint author), Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA.; Dames, C (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. EM cdames@berkeley.edu FU NSF GOALI [1512796]; Seagate Technology LLC; Post GI Bill [9/11]; Swiss National Foundation [P2ELP2-152177]; Office of Science, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering of the US Department of Energy [DE-AC02-05CH11231] FX JK thanks David Garfield for training on the microscope. This work was supported in part by an NSF GOALI (grant # 1512796) with Seagate Technology LLC. JK acknowledges support from the Post 9/11 GI Bill. CM acknowledges support from the Swiss National Foundation under contract # P2ELP2-152177. We thank the Lawrence Berkeley National Laboratory Molecular Foundry and their User Program for access to their equipment, guidance, and expertise. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, of the US Department of Energy (contract no. DE-AC02-05CH11231). NR 29 TC 1 Z9 1 U1 4 U2 6 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 2016 VL 8 IS 22 BP 11611 EP 11616 DI 10.1039/c6nr01479h PG 6 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DO6UU UT WOS:000377919800035 PM 27216164 ER PT J AU Zeng, YZ Flores, JF Shao, YC Guo, JH Chuang, YD Lu, JQ AF Zeng, Yuze Flores, Jose F. Shao, Yu-Cheng Guo, Jinghua Chuang, Yi-De Lu, Jennifer Q. TI Reproducibly creating hierarchical 3D carbon to study the effect of Si surface functionalization on the oxygen reduction reaction SO NANOSCALE LA English DT Article ID METAL-FREE ELECTROCATALYSTS; GRAPHENE NANORIBBONS; ENERGY-STORAGE; FUEL-CELLS; NANOTUBES; CATALYSTS; SPECTROSCOPY; PERFORMANCE; OXIDATION; GROWTH AB We report a new method to reproducibly fabricate functional 3D carbon structures directly on a current collector, e.g. stainless steel. The 3D carbon platform is formed by direct growth of upright arrays of carbon nanofiber bundles on a roughened surface of stainless steel via the seed-assisted approach. Each bundle consists of about 30 individual carbon nanofibers with a diameter of 18 nm on average. We have found that this new platform offers adequate structural integrity. As a result, no reduction of the surface area during downstream chemical functionalization was observed. With a fixed and reproducible 3D structure, the effect of the chemistry of the grafted species on the oxygen reduction reaction has been systematically investigated. This investigation reveals for the first time that non-conductive Si with an appropriate electronic structure distorts the carbon electronic structure and consequently enhances ORR electrocatalysis. The strong interface provides excellent electron connectivity according to electrochemical analysis. This highly reproducible and stable 3D platform can serve as a stepping-stone for the investigation of the effect of carbon surface functionalization on electrochemical reactions in general. C1 [Zeng, Yuze; Flores, Jose F.; Lu, Jennifer Q.] Univ Calif, Sch Engn, 5200 North Lake Rd, Merced, CA 95343 USA. [Shao, Yu-Cheng; Guo, Jinghua; Chuang, Yi-De] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Shao, Yu-Cheng] Tamkang Univ, Dept Phys, 151 Yingzhuan Rd, New Taipei 25137, Taiwan. RP Lu, JQ (reprint author), Univ Calif, Sch Engn, 5200 North Lake Rd, Merced, CA 95343 USA. EM jlu5@ucmerced.edu FU NASA [NNX15AQ01A]; National Science Foundation [NSF-1309673]; Office of Science, Office of Basic Energy Sciences of the U. S. Department of Energy [DE-AC02-05CH11231] FX This work is supported by NASA (NNX15AQ01A) and the National Science Foundation (NSF-1309673). 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 wish to thank Way-Faung Pong of Tamkang University for discussing the XAS data. NR 34 TC 0 Z9 0 U1 15 U2 26 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 2016 VL 8 IS 22 BP 11617 EP 11624 DI 10.1039/c6nr02825j PG 8 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DO6UU UT WOS:000377919800036 PM 27217228 ER PT J AU Jain, A Shin, Y Persson, KA AF Jain, Anubhav Shin, Yongwoo Persson, Kristin A. TI Computational predictions of energy materials using density functional theory SO NATURE REVIEWS MATERIALS LA English DT Review ID P-PHENYLENEVINYLENE OLIGOMERS; 1ST PRINCIPLES CALCULATIONS; LI-ION BATTERIES; HYDROGEN-STORAGE; CRYSTAL-STRUCTURE; SOLAR-CELLS; 1ST-PRINCIPLES CALCULATIONS; RATIONAL DESIGN; AB-INITIO; THERMOELECTRIC-MATERIALS AB In the search for new functional materials, quantum mechanics is an exciting starting point. The fundamental laws that govern the behaviour of electrons have the possibility, at the other end of the scale, to predict the performance of a material for a targeted application. In some cases, this is achievable using density functional theory (DFT). In this Review, we highlight DFT studies predicting energy-related materials that were subsequently confirmed experimentally. The attributes and limitations of DFT for the computational design of materials for lithium-ion batteries, hydrogen production and storage materials, superconductors, photovoltaics and thermoelectric materials are discussed. In the future, we expect that the accuracy of DFT-based methods will continue to improve and that growth in computing power will enable millions of materials to be virtually screened for specific applications. Thus, these examples represent a first glimpse of what may become a routine and integral step in materials discovery. C1 [Jain, Anubhav; Shin, Yongwoo; Persson, Kristin A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Persson, Kristin A.] Univ Calif Berkeley, Mat Sci & Engn Dept, Berkeley, CA 94704 USA. RP Persson, KA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.; Persson, KA (reprint author), Univ Calif Berkeley, Mat Sci & Engn Dept, Berkeley, CA 94704 USA. EM kapersson@lbl.gov RI Shin, Yongwoo/G-5838-2011 OI Shin, Yongwoo/0000-0001-7760-9883 NR 145 TC 25 Z9 25 U1 43 U2 67 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2058-8437 J9 NAT REV MATER JI Nat. Rev. Mater. PD JAN PY 2016 VL 1 IS 1 AR 15004 DI 10.1038/natrevmats.2015.4 PG 13 WC Materials Science, Multidisciplinary SC Materials Science GA DO3FV UT WOS:000377667000004 ER PT S AU Barcaro, G Sementa, L Negreiros, FR Thomas, IO Vajda, S Fortunelli, A AF Barcaro, Giovanni Sementa, Luca Negreiros, Fabio Ribeiro Thomas, Iorwerth Owain Vajda, Stefan Fortunelli, Alessandro BE Netzer, FP Fortunelli, A TI Atomistic and Electronic Structure Methods for Nanostructured Oxide Interfaces SO OXIDE MATERIALS AT THE TWO-DIMENSIONAL LIMIT SE Springer Series in Materials Science LA English DT Article; Book Chapter ID DYNAMICAL MEAN-FIELD; GENERALIZED GRADIENT APPROXIMATION; SCANNING TUNNELING MICROSCOPE; ULTRATHIN FILMS; INFINITE DIMENSIONS; PERTURBATION-THEORY; MOTT TRANSITION; QUANTUM-THEORY; DENSITY; CLUSTERS AB An overview is given of methods for the computational prediction of the atomistic and electronic structures of nanoscale oxide interfaces. Global optimization approaches for structure prediction, together with total energy and electronic structure methods are reviewed and discussed. Our aim is to furnish conceptual instruments to select the optimal (i.e., the most accurate and least costly) method for treating a given system, and to understand the potentialities and limitations of current approaches. Theoretical modeling of the structural, catalytic, mechanical, optical and magnetic properties of nanoscale oxides is also briefly described. Finally, an outlook on extending computational and experimental investigation from crystalline-like to amorphous oxide ultrathin layers and the challenges to be faced when dealing with these more complex systems is presented. Final remarks conclude the chapter. C1 [Barcaro, Giovanni] CNR, CNR IPCF, I-56124 Pisa, Italy. [Negreiros, Fabio Ribeiro] Univ Fed ABC, Ctr Ciencias Nat & Humanas, Santo Andre, SP, Brazil. [Thomas, Iorwerth Owain] Univ Durham, Dept Phys, S Rd, Durham DH1 3LE, England. [Vajda, Stefan] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Vajda, Stefan] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. [Vajda, Stefan] Yale Univ, Dept Chem & Environm Engn, 9 Hillhouse Ave, New Haven, CT 06520 USA. [Vajda, Stefan] Univ Chicago, IME, 5801 South Ellis Ave, Chicago, IL 60637 USA. [Sementa, Luca; Fortunelli, Alessandro] CNR, CNR ICCOM, Via G Moruzzi 1, I-56124 Pisa, Italy. RP Fortunelli, A (reprint author), CNR, CNR ICCOM, Via G Moruzzi 1, I-56124 Pisa, Italy. EM barcaro@pi.ipcf.cnr.it; sementa@pi.ipcf.cnr.it; f.ribeiro@ufabc.edu.br; iorwerth.thomas@durham.ac.uk; vajda@anl.gov; alessandro.fortunelli@cnr.it NR 140 TC 0 Z9 0 U1 2 U2 4 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0933-033X BN 978-3-319-28332-6; 978-3-319-28330-2 J9 SPRINGER SER MATER S PY 2016 VL 234 BP 39 EP 90 DI 10.1007/978-3-319-28332-6_2 D2 10.1007/978-3-319-28332-6 PG 52 WC Materials Science, Coatings & Films; Optics SC Materials Science; Optics GA BE8JQ UT WOS:000376521200004 ER PT S AU Asthagiri, A Dixon, DA Dohnalek, Z Kay, BD Rodriguez, JA Rousseau, R Stacchiola, DJ Weaver, JF AF Asthagiri, Aravind Dixon, David A. Dohnalek, Zdenek Kay, Bruce D. Rodriguez, Jose A. Rousseau, Roger Stacchiola, Dario J. Weaver, Jason F. BE Netzer, FP Fortunelli, A TI Catalytic Chemistry on Oxide Nanostructures SO OXIDE MATERIALS AT THE TWO-DIMENSIONAL LIMIT SE Springer Series in Materials Science LA English DT Article; Book Chapter ID GAS SHIFT REACTION; H BOND-CLEAVAGE; PDO(101) THIN-FILM; PROPANE SIGMA-COMPLEXES; METAL-OXIDE; (WO3)(3) CLUSTERS; (MO3)(3) M; WATER; OXIDATION; SURFACE AB In this chapter we review distinct well-defined planar models to illustrate the unique chemical properties that can be realized by oxide nanostructuring in the form of continuous ultra-thin films, extended islands and/or supported nanoclusters. The highlighted systems include metastable PdO films for C-H bond activation, multifunctional catalytic sites at copper/cerium-oxide island interfaces for water-gas shift reactions, and (WO3)(3) and (MoO3)(3) nanoclusters with active dioxo, O=M=O, moieties for dehydration and partial oxidation of alcohols. C1 [Asthagiri, Aravind] Ohio State Univ, William G Lowrie Dept Chem & Biomol Engn, Columbus, OH 43210 USA. [Dixon, David A.] Univ Alabama, Dept Chem, Shelby Hall,Box 870336, Tuscaloosa, AL 35487 USA. [Dohnalek, Zdenek; Kay, Bruce D.; Rousseau, Roger] Pacific NW Natl Lab, Inst Integrated Catalysis, POB 999, Richland, WA 99352 USA. [Rodriguez, Jose A.; Stacchiola, Dario J.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. [Weaver, Jason F.] Univ Florida, Dept Chem Engn, Gainesville, FL 32611 USA. RP Dohnalek, Z (reprint author), Pacific NW Natl Lab, Inst Integrated Catalysis, POB 999, Richland, WA 99352 USA. EM asthagiri.1@osu.edu; dadixon@ua.edu; zdenek.dohnalek@pnnl.gov; bruce.kay@pnnl.gov; rodriguez@bnl.gov; riger.rousseau@pnnl.gov; djs@bnl.gov; jweaver@che.ufl.edu OI Dohnalek, Zdenek/0000-0002-5999-7867 NR 64 TC 0 Z9 0 U1 5 U2 5 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0933-033X BN 978-3-319-28332-6; 978-3-319-28330-2 J9 SPRINGER SER MATER S PY 2016 VL 234 BP 251 EP 280 DI 10.1007/978-3-319-28332-6_9 D2 10.1007/978-3-319-28332-6 PG 30 WC Materials Science, Coatings & Films; Optics SC Materials Science; Optics GA BE8JQ UT WOS:000376521200011 ER PT S AU LaCasse, CF Redman, BJ Kudenov, MW Craven, JM AF LaCasse, Charles F. Redman, Brian J. Kudenov, Michael W. Craven, Julia M. BE Chenault, DB Goldstein, DH TI Maximum bandwidth snapshot channeled imaging polarimeter with polarization gratings SO POLARIZATION: MEASUREMENT, ANALYSIS, AND REMOTE SENSING XII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Polarization - Measurement, Analysis, and Remote Sensing XII CY APR 18-19, 2016 CL Baltimore, MD SP SPIE DE Polarization; Remote Sensing; Polarimetry; Polarization Grating; Microgrid ID DIVISION; IMAGERY AB Compact snapshot imaging polarimeters have been demonstrated in literature to provide Stokes parameter estimations for spatially varying scenes using polarization gratings. However, the demonstrated system does not employ aggressive modulation frequencies to take full advantage of the bandwidth available to the focal plane array. A snapshot imaging Stokes polarimeter is described and demonstrated through results. The simulation studies the challenges of using a maximum bandwidth configuration for a snapshot polarization grating based polarimeter, such as the fringe contrast attenuation that results from higher modulation frequencies. Similar simulation results are generated and compared for a microgrid polarimeter. Microgrid polarimeters are instruments where pixelated polarizers are superimposed onto a focal plan array, and this is another type of spatially modulated polarimeter, and the most common design uses a 2x2 super pixel of polarizers which maximally uses the available bandwidth of the focal plane array. C1 [LaCasse, Charles F.] Sandia Natl Labs, Livermore, CA 94550 USA. [Redman, Brian J.; Kudenov, Michael W.; Craven, Julia M.] N Carolina State Univ, Raleigh, NC 27695 USA. RP LaCasse, CF (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA. EM cflacas@sandia.gov NR 14 TC 0 Z9 0 U1 1 U2 3 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0094-2 J9 PROC SPIE PY 2016 VL 9853 AR 98530U DI 10.1117/12.2228561 PG 11 WC Instruments & Instrumentation; Remote Sensing; Optics SC Instruments & Instrumentation; Remote Sensing; Optics GA BE9KM UT WOS:000377707500024 ER PT S AU Lee, DJ LaCasse, CF Craven, JM AF Lee, Dennis J. LaCasse, Charles F. Craven, Julia M. BE Chenault, DB Goldstein, DH TI Channeled Spectropolarimetry Using Iterative Reconstruction SO POLARIZATION: MEASUREMENT, ANALYSIS, AND REMOTE SENSING XII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Polarization - Measurement, Analysis, and Remote Sensing XII CY APR 18-19, 2016 CL Baltimore, MD SP SPIE DE Channeled spectropolarimetry; iterative reconstruction; signal processing; Fourier transform; polarimetry; spectroscopy; VNIR; Stokes parameters; dispersive spectrometers; FTIR ID PHASE RETRIEVAL AB Channeled spectropolarimeters (CSP) measure the polarization state of light as a function of wavelength. Conventional Fourier reconstruction suffers from noise, assumes the channels are band-limited, and requires uniformly spaced samples. To address these problems, we propose an iterative reconstruction algorithm. We develop a mathematical model of CSP measurements and minimize a cost function based on this model. We simulate a measured spectrum using example Stokes parameters, from which we compare conventional Fourier reconstruction and iterative reconstruction. Importantly, our iterative approach can reconstruct signals that contain more bandwidth, an advancement over Fourier reconstruction. Our results also show that iterative reconstruction mitigates noise effects, processes non-uniformly spaced samples without interpolation, and more faithfully recovers the ground truth Stokes parameters. This work offers a significant improvement to Fourier reconstruction for channeled spectropolarimetry. C1 [Lee, Dennis J.; LaCasse, Charles F.; Craven, Julia M.] Sandia Natl Labs, 1515 Eubank Blvd SE, Albuquerque, NM 87123 USA. RP Lee, DJ (reprint author), Sandia Natl Labs, 1515 Eubank Blvd SE, Albuquerque, NM 87123 USA. EM dlee1@sandia.gov RI Lee, Dennis/G-2327-2015 OI Lee, Dennis/0000-0002-8835-5687 NR 14 TC 0 Z9 0 U1 2 U2 2 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0094-2 J9 PROC SPIE PY 2016 VL 9853 AR 98530V DI 10.1117/12.2225172 PG 14 WC Instruments & Instrumentation; Remote Sensing; Optics SC Instruments & Instrumentation; Remote Sensing; Optics GA BE9KM UT WOS:000377707500025 ER PT S AU van der Laan, JD Wright, JB Scrymgeour, DA Kemme, SA Dereniak, EL AF van der Laan, John D. Wright, Jeremy B. Scrymgeour, David A. Kemme, Shanalyn A. Dereniak, Eustace L. BE Chenault, DB Goldstein, DH TI Variation of linear and circular polarization persistence for changing field of view and collection area in a forward scattering environment SO POLARIZATION: MEASUREMENT, ANALYSIS, AND REMOTE SENSING XII SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Polarization - Measurement, Analysis, and Remote Sensing XII CY APR 18-19, 2016 CL Baltimore, MD SP SPIE DE Polarization; scattering; circular polarization; linear polarization; forward scattering ID LIGHT; MEMORY AB We present experimental and simulation results for a laboratory-based forward-scattering environment, where 1 mu m diameter polystyrene spheres are suspended in water to model the optical scattering properties of fog. Circular polarization maintains its degree of polarization better than linear polarization as the optical thickness of the scattering environment increases. Both simulation and experiment quantify circular polarization's superior persistence, compared to that of linear polarization, and show that it is much less affected by variations in the field of view and collection area of the optical system. Our experimental environment's lateral extent was physically finite, causing a significant difference between measured and simulated degree of polarization values for incident linearly polarized light, but not for circularly polarized light. Through simulation we demonstrate that circular polarization is less susceptible to the finite environmental extent as well as the collection optic's limiting configuration. C1 [van der Laan, John D.; Wright, Jeremy B.; Scrymgeour, David A.; Kemme, Shanalyn A.] Sandia Natl Labs, 1515 Eubank Blvd SE, Albuquerque, NM 87123 USA. [Dereniak, Eustace L.] Univ Arizona, Coll Opt Sci, 1630 E Univ Blvd, Tucson, AZ 85721 USA. RP van der Laan, JD (reprint author), Sandia Natl Labs, 1515 Eubank Blvd SE, Albuquerque, NM 87123 USA. EM johvand@sandia.gov NR 12 TC 0 Z9 0 U1 0 U2 0 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0094-2 J9 PROC SPIE PY 2016 VL 9853 AR 98530L DI 10.1117/12.2223958 PG 8 WC Instruments & Instrumentation; Remote Sensing; Optics SC Instruments & Instrumentation; Remote Sensing; Optics GA BE9KM UT WOS:000377707500015 ER PT B AU La Cava, W Danai, K Lackner, M Spector, L Fleming, P Wright, A AF La Cava, William Danai, Kourosh Lackner, Matthew Spector, Lee Fleming, Paul Wright, Alan GP ASME TI AUTOMATIC IDENTIFICATION OF CLOSED-LOOP WIND TURBINE DYNAMICS VIA GENETIC PROGRAMMING SO PROCEEDINGS OF THE ASME 8TH ANNUAL DYNAMIC SYSTEMS AND CONTROL CONFERENCE, 2015, VOL 2 LA English DT Proceedings Paper CT 8th ASME Annual Dynamic Systems and Control Conference (DSCC 2015) CY OCT 28-30, 2015 CL Columbus, OH SP ASME, Dynam Syst & Control Div ID EPIGENETICS AB Wind turbines are nonlinear systems that operate in turbulent environments. As such, their behavior is difficult to characterize accurately across a wide range of operating conditions by physically meaningful models. Customarily, data-based models of wind turbines are defined in 'black box' format, lacking in both conciseness and physical intelligibility. To address this deficiency, we identify models of a modern horizontal-axis wind turbine in symbolic form using a recently developed symbolic regression method. The method used relies on evolutionary multi-objective optimization to produce succinct dynamic models from operational data without 'a priori' knowledge of the system. We compare the produced models with models derived by other methods for their estimation capacity and evaluate the trade-off between model intelligibility and accuracy. Several succinct models are found that predict wind turbine behavior as well as or better than more complex alternatives derived by other methods. C1 [La Cava, William; Danai, Kourosh; Lackner, Matthew] Univ Massachusetts, Dept Mech & Ind Engn, Amherst, MA 01003 USA. [Spector, Lee] Hampshire Coll, Sch Cognit Sci, Amherst, MA 01002 USA. [Fleming, Paul; Wright, Alan] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. RP La Cava, W (reprint author), Univ Massachusetts, Dept Mech & Ind Engn, Amherst, MA 01003 USA. EM wlacava@umass.edu; danai@ecs.umass.edu; lackner@ecs.umass.edu; lspector@hahipshire.edu; paul.fleming@nrel.gov; alan.wright@nrel.gov NR 30 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5725-0 PY 2016 AR V002T21A002 PG 10 WC Automation & Control Systems; Engineering, Mechanical SC Automation & Control Systems; Engineering GA BE9IY UT WOS:000377639100011 ER PT B AU Zlotnik, A Dyachenko, S Backhaus, S Chertkov, M AF Zlotnik, Anatoly Dyachenko, Sergey Backhaus, Scott Chertkov, Michael GP ASME TI MODEL REDUCTION AND OPTIMIZATION OF NATURAL GAS PIPELINE DYNAMICS SO PROCEEDINGS OF THE ASME 8TH ANNUAL DYNAMIC SYSTEMS AND CONTROL CONFERENCE, 2015, VOL 3 LA English DT Proceedings Paper CT 8th ASME Annual Dynamic Systems and Control Conference (DSCC 2015) CY OCT 28-30, 2015 CL Columbus, OH SP ASME, Dynam Syst & Control Div ID NETWORKS; SIMULATION; SYSTEMS; FLOW AB We derive a reduced control system model for the dynamics of compressible gas flow through a pipeline subject to distributed time-varying injections, withdrawals, and control actions of compressors. The gas dynamics PDE equations are simplified using lumped elements to a nonlinear ODE system with matrix coefficients. We verify that low-order integration of this ODE system with adaptive time-stepping is computationally consistent with solution of the PDE system using a split-step characteristic scheme on a regular space-time grid for a realistic pipeline model. Furthermore, the reduced model is tractable for use as the dynamic constraints of the optimal control problem of minimizing compression costs given transient withdrawals and gas pressure constraints. We discretize this problem as a finite nonlinear program using a pseudospectral collocation scheme, which we solve to obtain a polynomial approximation of the optimal transient compression controls. The method is applied to an example involving the Williams-Transco pipeline. C1 [Zlotnik, Anatoly] Los Alamos Natl Lab, Div Theoret, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. [Dyachenko, Sergey] Univ Arizona, Dept Math, Tucson, AZ 85721 USA. [Backhaus, Scott] Los Alamos Natl Lab, Condensed Matter & Magnet Sci, Mat Phys & Applicat Div, POB 1663, Los Alamos, NM 87545 USA. [Chertkov, Michael] Los Alamos Natl Lab, Div Theoret, Phys Condensed Matter & Complex Syst, Los Alamos, NM 87545 USA. RP Zlotnik, A (reprint author), Los Alamos Natl Lab, Div Theoret, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. EM azlotnik@lanl.gov; sdyachen@math.arizona.edu; backhaus@lanl.gov; chertkov@lanl.gov NR 34 TC 0 Z9 0 U1 3 U2 3 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5726-7 PY 2016 AR V003T39A002-1 PG 10 WC Automation & Control Systems; Engineering, Mechanical SC Automation & Control Systems; Engineering GA BE9IZ UT WOS:000377639200012 ER PT B AU Hanson, R Reitz, R AF Hanson, Reed Reitz, Rolf GP ASME TI INVESTIGATION OF COLD STARTING AND COMBUSTION MODE SWITCHING AS METHODS TO IMPROVE LOW LOAD RCCI OPERATION SO PROCEEDINGS OF THE ASME INTERNAL COMBUSTION ENGINE DIVISION FALL TECHNICAL CONFERENCE, 2015, VOL 1 LA English DT Proceedings Paper CT ASME Internal Combustion Engine Division Fall Technical Conference CY NOV 08-11, 2015 CL Houston, TX SP ASME, Internal Combust Engine Div AB Reactivity Controlled Compression Ignition (RCCI) is an engine combustion strategy that utilizes in-cylinder fuel blending to produce low NO), and PM emissions while maintaining high thermal efficiency. The current study investigates RCCI and conventional diesel combustion (CDC) operation in a light-duty multi-cylinder engine using a transient capable engine test cell. The main focus of the work uses engine experiments to investigate methods which can improve low-load RCCI operation. The first set of experiments investigated RCCI operation during cold start conditions. The next set of tests investigated combustion mode switching between RCCI and CDC. During the cold start tests, RCCI performance and emissions were measured over a range of engine coolant temperatures from 48 to 85 degrees C. A combination of open and closed loop controls enabled RCCI to operate at a 1,500 rpm, 1 bar BMEP operating point over this range of coolant temperatures. At a similar operating condition, i.e. 1,500 rpm, 2 bar BMEP, the engine was instantaneously switched between CDC and RCCI combustion using the same open and closed loop controls as the cold start testing. During the mode switch tests, emissions and performance were measured with high speed sampling equipment. The tests revealed that it was possible to operate RCCI down to 48 degrees C with simple open and closed loop controls with emissions and efficiency similar to the warm steady-state values. Next, the mode switching tests were successful in switching combustion modes with minimal deviations in emissions and performance in either mode at steady-state. C1 [Hanson, Reed; Reitz, Rolf] Univ Wisconsin, Madison, WI USA. [Hanson, Reed] Argonne Natl Lab, Argonne, IL 60439 USA. RP Hanson, R (reprint author), Univ Wisconsin, Madison, WI USA.; Hanson, R (reprint author), Argonne Natl Lab, Argonne, IL 60439 USA. NR 26 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5727-4 PY 2016 AR V001T03A014 PG 10 WC Engineering, Mechanical SC Engineering GA BE9IU UT WOS:000377638400037 ER PT B AU Hanson, R Ickes, A Wallner, T AF Hanson, Reed Ickes, Andrew Wallner, Thomas GP ASME TI USE OF ADAPTIVE INJECTION STRATEGIES TO INCREASE THE FULL LOAD LIMIT OF RCCI OPERATION SO PROCEEDINGS OF THE ASME INTERNAL COMBUSTION ENGINE DIVISION FALL TECHNICAL CONFERENCE, 2015, VOL 1 LA English DT Proceedings Paper CT ASME Internal Combustion Engine Division Fall Technical Conference CY NOV 08-11, 2015 CL Houston, TX SP ASME, Internal Combust Engine Div AB Dual-fuel combustion using port-injection of low reactivity fuel combined with direct injection of a higher reactivity fuel, otherwise known as Reactivity Controlled Compression Ignition (RCCI), has been shown as a method to achieve low temperature combustion with moderate peak pressure rise rates, low engine-out soot and NOx emissions, and high indicated thermal efficiency. A key requirement for extending to high load operation is moderating the reactivity of the premixed charge prior to the diesel injection. One way to accomplish this is to use a very low reactivity fuel such as natural gas. In this work, experimental testing was conducted on a 13L multi cylinder heavy-duty diesel engine modified to operate using RCCI combustion with port injection of natural gas and direct injection of diesel fuel. Engine testing was conducted at an engine speed of 1200 RPM over a wide variety of loads and injection conditions. The impact on dual-fuel engine performance and emissions with respect to varying the fuel injection parameters is quantified within this study. The injection strategies used in the work were found to affect the combustion process in similar ways to both conventional diesel combustion and RCCI combustion for phasing control and emissions performance. As the load is increased, the port fuel injection quantity was reduced to keep peak cylinder pressure and maximum pressure rise rate under the imposed limits. Overall, the peak load using the new injection strategy was shown to reach 22 bar BMEP with a peak brake thermal efficiency of 47.6%. C1 [Hanson, Reed; Ickes, Andrew; Wallner, Thomas] Argonne Natl Lab, Lemont, IL USA. RP Hanson, R (reprint author), Argonne Natl Lab, Lemont, IL USA. NR 22 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5727-4 PY 2016 AR V001T03A015 PG 13 WC Engineering, Mechanical SC Engineering GA BE9IU UT WOS:000377638400038 ER PT B AU Sevik, J Wallner, T Pamminger, M Scarcelli, R Singleton, D Sanders, J AF Sevik, James Wallner, Thomas Pamminger, Michael Scarcelli, Riccardo Singleton, Dan Sanders, Jason GP ASME TI EXTENDING LEAN AND EGR-DILUTE OPERATING LIMITS OF A MODERN GDI ENGINE USING A LOW-ENERGY TRANSIENT PLASMA IGNITION SYSTEM SO PROCEEDINGS OF THE ASME INTERNAL COMBUSTION ENGINE DIVISION FALL TECHNICAL CONFERENCE, 2015, VOL 1 LA English DT Proceedings Paper CT ASME Internal Combustion Engine Division Fall Technical Conference CY NOV 08-11, 2015 CL Houston, TX SP ASME, Internal Combust Engine Div AB The efficiency improvement and emissions reduction potential of lean and EGR dilute operation of spark-ignition gasoline engines is well understood and documented. However, dilute operation is generally limited by deteriorating combustion stability with increasing inert gas levels. The combustion stability decreases due to reduced mixture flame speeds resulting in significantly increased combustion initiation periods and bum durations. A study was designed and executed to evaluate the potential to extend lean and EGR-dilute limits using a low-energy transient plasma ignition system. The low-energy transient plasma was generated by nano-second pulses and its performance compared to a conventional transistorized coil ignition system operated on an automotive, gasoline direct injection (GDI) single-cylinder research engine. The experimental assessment was focused on steady-state experiments at the part load condition of 1500 rpm 5.6 bar IMEP, where dilution tolerance is particularly critical to improving efficiency and emissions performance. Experimental results suggest that the energy delivery process of the low-energy transient plasma ignition system significantly improves part load dilution tolerance by reducing the early flame development period. Statistical analysis of relevant combustion metrics was performed in order to further investigate the effects of the advanced ignition system on combustion stability. Results confirm that at select operating conditions EGR tolerance and lean limit could be improved by as much as 20% (from 22.7 to 27.1% EGR) and nearly 10% (from lambda =1.55 to 1.7) with the low energy transient plasma ignition system. C1 [Sevik, James; Wallner, Thomas; Pamminger, Michael; Scarcelli, Riccardo] Argonne Natl Lab, Lemont, IL USA. [Singleton, Dan; Sanders, Jason] Transient Plasma Syst Inc, Torrance, CA USA. RP Sevik, J (reprint author), Argonne Natl Lab, Lemont, IL USA. NR 20 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5727-4 PY 2016 AR V001T03A007 PG 10 WC Engineering, Mechanical SC Engineering GA BE9IU UT WOS:000377638400030 ER PT J AU Carriger, JF Barron, MG AF Carriger, John F. Barron, Mace G. TI A Practical Probabilistic Graphical Modeling Tool for Weighing Ecological Risk-Based Evidence SO SOIL & SEDIMENT CONTAMINATION LA English DT Article DE Bayesian belief networks; ecological risk assessment; probabilistic graphical models; sediment quality criteria; sediment quality triad; weight-of-evidence ID SEDIMENT QUALITY TRIAD; CONTAMINATION; FRAMEWORK AB Past weight-of-evidence frameworks for adverse ecological effects have provided soft-scoring procedures for judgments based on the quality and measured attributes of evidence. Here, we provide a flexible probabilistic structure for weighing and integrating lines of evidence for ecological risk determinations. Probabilistic approaches can provide both a quantitative weighing of lines of evidence and methods for evaluating risk and uncertainty. The current modeling structure was developed for propagating uncertainties in measured endpoints and their influence on the plausibility of adverse effects. To illustrate the approach, we apply the model framework to the sediment quality triad using example lines of evidence for sediment chemistry measurements, bioassay results, and in situ infauna diversity of benthic communities using a simplified hypothetical case study. We then combine the three lines evidence and evaluate sensitivity to the input parameters, and show how uncertainties are propagated and how additional information can be incorporated to rapidly update the probability of impacts. The developed network model can be expanded to accommodate additional lines of evidence, variables and states of importance, and different types of uncertainties in the lines of evidence including spatial and temporal as well as measurement errors. C1 [Carriger, John F.] US EPA, Natl Hlth & Environm Effects Res Lab, Off Res & Dev, ORISE,Gulf Ecol Div, Gulf Breeze, FL 32561 USA. [Barron, Mace G.] US EPA, Natl Hlth & Environm Effects Res Lab, Off Res & Dev, Gulf Ecol Div, 1 Sabine Isl Dr, Gulf Breeze, FL 32561 USA. RP Barron, MG (reprint author), US EPA, Natl Hlth & Environm Effects Res Lab, Off Res & Dev, Gulf Ecol Div, 1 Sabine Isl Dr, Gulf Breeze, FL 32561 USA. EM barron.mace@epa.gov FU U.S. Environmental Protection Agency (EPA); U.S. Department of Energy FX We thank Glenn Suter and Susan Cormier for helpful comments on an earlier draft of this manuscript. This research was supported in part by an appointment to the Oak Ridge Institute for Science and Education participant research program supported by an interagency agreement between the U.S. Environmental Protection Agency (EPA) and the U.S. Department of Energy. This paper has been reviewed according to EPA guidelines, but does not necessarily represent the views of the Agency. NR 20 TC 0 Z9 0 U1 1 U2 2 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 1532-0383 EI 1549-7887 J9 SOIL SEDIMENT CONTAM JI Soil. Sediment. Contam. PY 2016 VL 25 IS 4 BP 476 EP 487 DI 10.1080/15320383.2016.1171293 PG 12 WC Environmental Sciences SC Environmental Sciences & Ecology GA DO4MK UT WOS:000377756900009 ER PT S AU Pogorelsky, IV AF Pogorelsky, I. V. BE Rocca, J Menoni, C Marconi, M TI Progress and Prospects of a Compton X-ray Source Driven by a High-Power CO2 Laser SO X-RAY LASERS 2014 SE Springer Proceedings in Physics LA English DT Proceedings Paper CT 14th International Conference on X-Ray Lasers CY MAY 26-30, 2014 CL Colorado State Univ, Fort Collins, CO HO Colorado State Univ ID THOMSON SCATTERING; LASER; ACCELERATORS; PULSES; BEAMS AB X-ray sources based on inverse Compton scattering provide high peak-brightness combined with their well-controlled beam properties. We review recent progress in three research areas: Demonstrating the source's spatial coherence, so leading to single-shot, ultra-fast, phase-contrast tomography; high-average-brightness intra-cavity Compton source; and, exploring the relativistic regimes of electron oscillation within the laser field that produces multiple Compton harmonics. Next-generation Compton sources most likely will utilize all-optical schemes in which lasers serving as a virtual wiggler simultaneously will drive an electron beam from a plasma-wakefield accelerator. We address the possibility of reaching full coherency of all-optical Compton sources, analogous to free-electron lasers. C1 [Pogorelsky, I. V.] Brookhaven Natl Lab, Collider Accelerator Dept, Accelerator Test Facil, Upton, NY 11973 USA. RP Pogorelsky, IV (reprint author), Brookhaven Natl Lab, Collider Accelerator Dept, Accelerator Test Facil, Upton, NY 11973 USA. EM igor@bnl.gov NR 21 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0930-8989 BN 978-3-319-19521-6; 978-3-319-19520-9 J9 SPRINGER PROC PHYS PY 2016 VL 169 BP 133 EP 138 DI 10.1007/978-3-319-19521-6_17 PG 6 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BE9PQ UT WOS:000378036600017 ER PT S AU Purvis, MA Shlyaptsev, VN Hollinger, R Bargsten, C Pukhov, A Keiss, D Towsend, A Wang, Y Wang, SJ Berrill, M Luther, B Prieto, A Rocca, JJ AF Purvis, Michael A. Shlyaptsev, Vyacheslav N. Hollinger, Reed Bargsten, Clayton Pukhov, Alexander Keiss, David Towsend, Amanda Wang, Yong Wang, Shoujun Berrill, Mark Luther, Bradley Prieto, Amy Rocca, Jorge J. BE Rocca, J Menoni, C Marconi, M TI X-ray Generation from Ultra-High Energy Density Relativistic Plasmas by Ultrafast Laser Irradiation of Nanowire Arrays SO X-RAY LASERS 2014 SE Springer Proceedings in Physics LA English DT Proceedings Paper CT 14th International Conference on X-Ray Lasers CY MAY 26-30, 2014 CL Colorado State Univ, Fort Collins, CO HO Colorado State Univ ID TARGETS AB We have demonstrated the volumetric heating of near-solid density plasmas to keV temperatures using ultra-high contrast femtosecond laser pulses of only 0.5 J energy to irradiate arrays of vertically aligned nanowires (Purvis et al. Nat Photonics 7:796-780, 2013). Our x-ray spectra and particle-in-cell (PIC) simulations show extremely highly ionized plasma volumes several micrometers in depth are generated by irradiation of Au and Ni nanowire arrays with femtosecond laser pulses of relativistic intensities. Arrays of vertically aligned Ni nanowires with an average density of 12% solid were ionized to the He-like stage. The He-like line emission from the nanowire target exceeds the intensity of the Ni K alpha line at this irradiation intensity. Similarly near-solid density Au nanowire arrays were ionized to the Co-like (Au52+). This volumetric plasma heating approach creates a new laboratory plasma regime in which extreme plasma parameters can be accessed with table-top lasers. Scaling to higher laser intensities promises to create plasmas with temperatures and pressures similar to those in the center of the sun. The increased hydrodynamic-to-radiative lifetime ratio is responsible for a dramatic increase in the x-ray emission with respect to polished solid targets. As highly efficient X-ray emitters and sources of extreme plasma conditions, these plasmas could play a role in the development of new ultra-short pulse soft x-ray lasers. C1 [Purvis, Michael A.; Shlyaptsev, Vyacheslav N.; Hollinger, Reed; Bargsten, Clayton; Keiss, David; Towsend, Amanda; Wang, Yong; Wang, Shoujun; Berrill, Mark; Luther, Bradley; Rocca, Jorge J.] Colorado State Univ, Ft Collins, CO 80523 USA. [Pukhov, Alexander] Univ Dusseldorf, Inst Theoret Phys, Dusseldorf, Germany. [Berrill, Mark; Luther, Bradley] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Rocca, JJ (reprint author), Colorado State Univ, Ft Collins, CO 80523 USA. EM Jorge.rocca@colostate.edo OI Berrill, Mark/0000-0002-4525-3939 NR 3 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0930-8989 BN 978-3-319-19521-6; 978-3-319-19520-9 J9 SPRINGER PROC PHYS PY 2016 VL 169 BP 139 EP 145 DI 10.1007/978-3-319-19521-6_18 PG 7 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BE9PQ UT WOS:000378036600018 ER PT S AU Rohringer, N Kimberg, V Weninger, C Sanchez-Gonzalez, A Lutman, A Maxwell, T Bostedt, C Monterro, SC Lindahl, AO Ilchen, M Coffee, RN Bozek, JD Krzywinski, J Kierspel, T Mullins, T Kupper, J Erk, B Rolles, D Mucke, OD London, RA Purvis, M Ryan, D Rocca, JJ Feifel, R Squibb, R Zhaunerchyk, V Sathe, C Agaker, M Mucke, M Nordgren, J Rubensson, JE AF Rohringer, N. Kimberg, V. Weninger, C. Sanchez-Gonzalez, A. Lutman, A. Maxwell, T. Bostedt, C. Monterro, S. Carron Lindahl, A. O. Ilchen, M. Coffee, R. N. Bozek, J. D. Krzywinski, J. Kierspel, T. Mullins, T. Kuepper, J. Erk, B. Rolles, D. Muecke, O. D. London, R. A. Purvis, M. Ryan, D. Rocca, J. J. Feifel, R. Squibb, R. Zhaunerchyk, V. Sathe, C. Agaker, M. Mucke, M. Nordgren, J. Rubensson, J. E. BE Rocca, J Menoni, C Marconi, M TI Stimulated X-Ray Raman Scattering with Free-Electron Laser Sources SO X-RAY LASERS 2014 SE Springer Proceedings in Physics LA English DT Proceedings Paper CT 14th International Conference on X-Ray Lasers CY MAY 26-30, 2014 CL Colorado State Univ, Fort Collins, CO HO Colorado State Univ AB Stimulated electronic x-ray Raman scattering is the building block for several proposed x-ray pump probe techniques, that would allow the study of electron dynamics at unprecedented timescales. We present high spectral resolution data on stimulated electronic x-ray Raman scattering in a gas sample of neon using a self-amplified spontaneous emission x-ray free-electron laser. Despite the limited spectral coherence and broad bandwidth of these sources, high-resolution spectra can be obtained by statistical methods, opening the path to coherent stimulated x-ray Raman spectroscopy. An extension of these ideas to molecules and the results of a recent experiment in CO are discussed. C1 [Rohringer, N.; Kimberg, V.; Weninger, C.] Max Planck Inst Phys Komplexer Syst, Dresden, Germany. [Rohringer, N.; Kimberg, V.; Weninger, C.; Kierspel, T.; Mullins, T.; Kuepper, J.] Ctr Free Electron Laser Sci, Hamburg, Germany. [Sanchez-Gonzalez, A.] Univ London Imperial Coll Sci Technol & Med, London, England. [Lutman, A.; Maxwell, T.; Bostedt, C.; Monterro, S. Carron; Ilchen, M.; Coffee, R. N.; Bozek, J. D.; Krzywinski, J.] SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA USA. [Kierspel, T.; Mullins, T.; Kuepper, J.] Univ Hamburg, Hamburg, Germany. [Kierspel, T.; Mullins, T.; Kuepper, J.; Erk, B.; Rolles, D.; Muecke, O. D.] DESY, Notkestr 85, Hamburg, Germany. [London, R. A.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Purvis, M.; Ryan, D.; Rocca, J. J.] Colorado State Univ, Ft Collins, CO 80523 USA. [Lindahl, A. O.; Feifel, R.; Squibb, R.; Zhaunerchyk, V.] Univ Gothenburg, Dept Phys, Gothenburg, Sweden. [Sathe, C.; Agaker, M.; Mucke, M.; Nordgren, J.; Rubensson, J. E.] Uppsala Univ, Dept Phys & Astron, Uppsala, Sweden. [Lindahl, A. O.; Coffee, R. N.] SLAC Natl Accelerator Lab, Stanford PULSE Inst, Menlo Pk, CA USA. [Ilchen, M.] European XFEL GmbH, Hamburg, Germany. RP Rohringer, N (reprint author), Max Planck Inst Phys Komplexer Syst, Dresden, Germany. EM nina@pks.mpg.de RI Kimberg, Victor/M-6557-2016; Kupper, Jochen/A-5564-2008; Sathe, Conny/P-8139-2016; Feifel, Raimund/A-4441-2009; Bozek, John/E-9260-2010; OI Kupper, Jochen/0000-0003-4395-9345; Sathe, Conny/0000-0001-7799-8575; Feifel, Raimund/0000-0001-5234-3935; Bozek, John/0000-0001-7486-7238; Ryan, Duncan/0000-0001-7702-8499 NR 12 TC 0 Z9 0 U1 1 U2 6 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0930-8989 BN 978-3-319-19521-6; 978-3-319-19520-9 J9 SPRINGER PROC PHYS PY 2016 VL 169 BP 201 EP 207 DI 10.1007/978-3-319-19521-6_26 PG 7 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BE9PQ UT WOS:000378036600026 ER PT S AU Nilsen, J AF Nilsen, Joseph BE Rocca, J Menoni, C Marconi, M TI Comparing the Gain of the Ne K-alpha Inner-Shell X-Ray Laser Using the XFEL to Drive the Kinetics with Photo-Ionization Versus Photo-Excitation SO X-RAY LASERS 2014 SE Springer Proceedings in Physics LA English DT Proceedings Paper CT 14th International Conference on X-Ray Lasers CY MAY 26-30, 2014 CL Colorado State Univ, Fort Collins, CO HO Colorado State Univ AB Over the last four decades many photo-pumped X-ray laser schemes have been proposed. However, demonstrating these schemes in the laboratory has proved to be elusive because of the difficulty of finding a strong resonant pump line or X-ray source. With the advent of the X-ray free electron laser (XFEL) at the SLAC Linac Coherent Light Source (LCLS) we now have a tunable X-ray laser source that can be used to replace the pump line or X-ray source in previously proposed laser schemes and allow researchers to study the physics and feasibility of photo-pumped laser schemes. Many of these photo-pumped schemes are driven by photo-excitation from a resonant line source but others are driven by photo-ionization from a strong non-resonant X-ray source. Three years ago an inner-shell X-ray laser was demonstrated at 849 eV (1.46 nm) in singly ionized neon gas using the XFEL at 960 eV to photo-ionize the 1s electron in neutral neon followed by lasing on the 2p-1s transition in singly-ionized neon. In this paper we model the neon inner shell X-ray laser under similar conditions to those used at LCLS. We investigate how we can improve the efficiency of the neon laser and reduce the drive requirements by tuning the XFEL to the 1s-3p transition in neutral neon in order to create gain on the 2p-1s line in neutral neon. We explore the sensitivity to the drive intensity, pulse duration, and line-width of the XFEL to better understand how to optimize this inner shell laser by understanding the trade-offs between using photo-ionization versus photo-excitation to drive gain in these systems. We also discuss how photo-ionization of L-shell electrons can be used to create lasing on n = 3-2 transitions in materials such as Ar and Cu. C1 [Nilsen, Joseph] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Nilsen, J (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. EM nilsen1@llnl.gov NR 7 TC 1 Z9 1 U1 0 U2 0 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0930-8989 BN 978-3-319-19521-6; 978-3-319-19520-9 J9 SPRINGER PROC PHYS PY 2016 VL 169 BP 209 EP 215 DI 10.1007/978-3-319-19521-6_27 PG 7 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BE9PQ UT WOS:000378036600027 ER PT S AU Kuznetsov, I Filevich, J Woolston, M Carlton, DB Chao, W Anderson, EH Bernstein, ER Crick, DC Rocca, JJ Menoni, CS AF Kuznetsov, I. Filevich, J. Woolston, M. Carlton, D. B. Chao, W. Anderson, E. H. Bernstein, E. R. Crick, D. C. Rocca, J. J. Menoni, C. S. BE Rocca, J Menoni, C Marconi, M TI Volumetric Composition Imaging at the Nanoscale by Soft X-Ray Laser Ablation Mass Spectrometry SO X-RAY LASERS 2014 SE Springer Proceedings in Physics LA English DT Proceedings Paper CT 14th International Conference on X-Ray Lasers CY MAY 26-30, 2014 CL Colorado State Univ, Fort Collins, CO HO Colorado State Univ AB Single shot soft x-ray laser ablation in combination with mass spectrometry is shown to make it possible to detect intact molecular ions from organic and inorganic materials from atto-liter volumes with high sensitivity. The technique is demonstrated to record 3D composition images of heterogeneous samples. C1 [Kuznetsov, I.; Filevich, J.; Woolston, M.; Carlton, D. B.; Chao, W.; Anderson, E. H.; Bernstein, E. R.; Rocca, J. J.; Menoni, C. S.] Engn Res Ctr Extreme Ultraviolet Sci & Technol, Ft Collins, CO USA. [Kuznetsov, I.; Filevich, J.; Woolston, M.; Rocca, J. J.; Menoni, C. S.] Colorado State Univ, Elect & Comp Engn, Ft Collins, CO 80523 USA. [Carlton, D. B.; Chao, W.; Anderson, E. H.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Xray Opt, Berkeley, CA 94720 USA. [Bernstein, E. R.; Menoni, C. S.] Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA. [Crick, D. C.] Colorado State Univ, Dept Microbiol Immunol & Pathol, Ft Collins, CO 80523 USA. RP Menoni, CS (reprint author), Engn Res Ctr Extreme Ultraviolet Sci & Technol, Ft Collins, CO USA. EM carmen@engr.colostate.edu NR 9 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0930-8989 BN 978-3-319-19521-6; 978-3-319-19520-9 J9 SPRINGER PROC PHYS PY 2016 VL 169 BP 225 EP 231 DI 10.1007/978-3-319-19521-6_29 PG 7 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BE9PQ UT WOS:000378036600029 ER PT S AU Marconi, MC Monserud, N Malm, E Wachulak, P Chao, W AF Marconi, M. C. Monserud, N. Malm, E. Wachulak, P. Chao, W. BE Rocca, J Menoni, C Marconi, M TI Time-Resolved Holography with a Table Top Soft X-Ray Laser SO X-RAY LASERS 2014 SE Springer Proceedings in Physics LA English DT Proceedings Paper CT 14th International Conference on X-Ray Lasers CY MAY 26-30, 2014 CL Colorado State Univ, Fort Collins, CO HO Colorado State Univ AB We describe the implementation of a Fourier transform holographic setup capable to acquire flash images with 1 ns temporal resolution and 130 nm spatial resolution utilizing a soft X-ray (SXR) table-top laser. Sub-micron scale pillars oscillating at frequencies around 1 MHz were imaged by single shot laser pulses allowing for the composition of "movies" of the oscillating pillars by combining a sequence of single shot images. C1 [Marconi, M. C.; Monserud, N.; Malm, E.] Colorado State Univ, NSF Engn Res Ctr Extreme Ultraviolet Sci & Techno, Ft Collins, CO 80523 USA. [Marconi, M. C.; Monserud, N.; Malm, E.] Colorado State Univ, Dept Elect & Comp Engn, Ft Collins, CO 80523 USA. [Wachulak, P.] Mil Univ Technol, Warsaw, Poland. [Chao, W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Xray Opt, Berkeley, CA 94720 USA. RP Marconi, MC (reprint author), Colorado State Univ, NSF Engn Res Ctr Extreme Ultraviolet Sci & Techno, Ft Collins, CO 80523 USA.; Marconi, MC (reprint author), Colorado State Univ, Dept Elect & Comp Engn, Ft Collins, CO 80523 USA. EM marconi@engr.colostate.edu NR 5 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0930-8989 BN 978-3-319-19521-6; 978-3-319-19520-9 J9 SPRINGER PROC PHYS PY 2016 VL 169 BP 233 EP 238 DI 10.1007/978-3-319-19521-6_30 PG 6 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BE9PQ UT WOS:000378036600030 ER PT S AU Menoni, CS Nejdl, J Monserud, N Howlett, ID Carlton, D Anderson, EH Chao, W Marconi, MC Rocca, JJ AF Menoni, C. S. Nejdl, J. Monserud, N. Howlett, I. D. Carlton, D. Anderson, E. H. Chao, W. Marconi, M. C. Rocca, J. J. BE Rocca, J Menoni, C Marconi, M TI Nanoscale Imaging with Soft X-Ray Lasers SO X-RAY LASERS 2014 SE Springer Proceedings in Physics LA English DT Proceedings Paper CT 14th International Conference on X-Ray Lasers CY MAY 26-30, 2014 CL Colorado State Univ, Fort Collins, CO HO Colorado State Univ ID EXTREME-ULTRAVIOLET LASER; REPETITION-RATE; RESOLUTION; COMPACT; EUV AB This paper describes recent advances in full field aerial soft x-ray (SXR) laser microscopes. It also shows these microscopes can be readily configured into a differential holographic microscopy (DHM) geometry to acquire image plane holograms from which amplitude and phase of the object wave are obtained. The ability to quantitatively determine phase is critical at SXR wavelengths when the absorption contrast is low. C1 [Menoni, C. S.; Nejdl, J.; Monserud, N.; Howlett, I. D.; Carlton, D.; Anderson, E. H.; Chao, W.; Marconi, M. C.; Rocca, J. J.] Colorado State Univ, Natl Sci Fdn, Engn Res Ctr Extreme Ultraviolet Sci & Technol, Ft Collins, CO 80523 USA. [Menoni, C. S.; Monserud, N.; Howlett, I. D.] Colorado State Univ, Elect & Comp Engn, Ft Collins, CO 80523 USA. [Carlton, D.; Anderson, E. H.; Chao, W.; Marconi, M. C.; Rocca, J. J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Xray Opt, Berkeley, CA 94720 USA. [Nejdl, J.] Inst Phys AS CR, ELI Beamlines Project, Prague, Czech Republic. RP Menoni, CS (reprint author), Colorado State Univ, Natl Sci Fdn, Engn Res Ctr Extreme Ultraviolet Sci & Technol, Ft Collins, CO 80523 USA. EM carmen.menoni@colostate.edu OI Howlett, Isela/0000-0003-0555-4005 NR 19 TC 0 Z9 0 U1 5 U2 7 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0930-8989 BN 978-3-319-19521-6; 978-3-319-19520-9 J9 SPRINGER PROC PHYS PY 2016 VL 169 BP 259 EP 265 DI 10.1007/978-3-319-19521-6_34 PG 7 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BE9PQ UT WOS:000378036600034 ER PT S AU Naulleau, PP Anderson, CN Chao, WL Fischer, P Goldberg, KA Gullikson, EM Miyakawa, R Kim, SS Lee, D Park, J AF Naulleau, Patrick P. Anderson, Christopher N. Chao, Weilun Fischer, Peter Goldberg, Kenneth A. Gullikson, Eric M. Miyakawa, Ryan Kim, Seong-Sue Lee, Donggun Park, Jongju BE Rocca, J Menoni, C Marconi, M TI EUV Research at Berkeley Lab: Enabling Technologies and Applications SO X-RAY LASERS 2014 SE Springer Proceedings in Physics LA English DT Proceedings Paper CT 14th International Conference on X-Ray Lasers CY MAY 26-30, 2014 CL Colorado State Univ, Fort Collins, CO HO Colorado State Univ ID HIGH-HARMONIC GENERATION; EXTREME-ULTRAVIOLET; LIGHT AB The tremendous progress in the development and deployment of lab scale extreme ultraviolet (EUV) sources over the past decade has opened up the door to a wide variety of new users beyond the traditional synchrotron community. The practical use of such sources, however, is heavily dependent on the availability of EUV optical components. In this manuscript, we describe recent advances at Berkeley Lab in the development of reflective and diffractive optical structures for imaging, wavefront encoding, metrology, spectral filtering, and more. C1 [Naulleau, Patrick P.; Anderson, Christopher N.; Chao, Weilun; Fischer, Peter; Goldberg, Kenneth A.; Gullikson, Eric M.; Miyakawa, Ryan] Berkeley Lab, Ctr Xray Opt, Berkeley, CA 94720 USA. [Kim, Seong-Sue; Lee, Donggun; Park, Jongju] Samsung Elect Co Ltd, Hwasung 445701, Gyeonggi, South Korea. RP Naulleau, PP (reprint author), Berkeley Lab, Ctr Xray Opt, Berkeley, CA 94720 USA. EM pnaulleau@lbl.gov NR 14 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0930-8989 BN 978-3-319-19521-6; 978-3-319-19520-9 J9 SPRINGER PROC PHYS PY 2016 VL 169 BP 293 EP 300 DI 10.1007/978-3-319-19521-6_38 PG 8 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BE9PQ UT WOS:000378036600038 ER PT S AU Li, W Patel, D Menoni, CS Chao, W Marconi, MC AF Li, W. Patel, D. Menoni, C. S. Chao, W. Marconi, M. C. BE Rocca, J Menoni, C Marconi, M TI Table Top Soft X-ray Laser Used for Fabrication of Periodic Nanostructures SO X-RAY LASERS 2014 SE Springer Proceedings in Physics LA English DT Proceedings Paper CT 14th International Conference on X-Ray Lasers CY MAY 26-30, 2014 CL Colorado State Univ, Fort Collins, CO HO Colorado State Univ AB In this paper we report the fabrication of periodic structures utilizing a soft X-ray (SXR) table top laser and Talbot printing. Patterns are first recorded in photoresist, which are then used as sacrificial mask to transfer nanofeatures into noble metals. The laser source used in these experiments is a 46.9 nm table top capillary laser which enables a high spatial resolution to this lithography tool. The smallest critical dimension achieved was 40 nm. C1 [Li, W.; Patel, D.; Menoni, C. S.; Marconi, M. C.] Colorado State Univ, NSF Engn Res Ctr Extreme Ultraviolet Sci & Techno, Ft Collins, CO 80523 USA. [Li, W.; Patel, D.; Menoni, C. S.; Marconi, M. C.] Colorado State Univ, Dept Elect & Comp Engn, Ft Collins, CO 80523 USA. [Chao, W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Xray Opt, Berkeley, CA 94720 USA. RP Marconi, MC (reprint author), Colorado State Univ, NSF Engn Res Ctr Extreme Ultraviolet Sci & Techno, Ft Collins, CO 80523 USA.; Marconi, MC (reprint author), Colorado State Univ, Dept Elect & Comp Engn, Ft Collins, CO 80523 USA. EM marconi@engr.colostate.edu NR 5 TC 0 Z9 0 U1 5 U2 5 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0930-8989 BN 978-3-319-19521-6; 978-3-319-19520-9 J9 SPRINGER PROC PHYS PY 2016 VL 169 BP 301 EP 306 DI 10.1007/978-3-319-19521-6_39 PG 6 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BE9PQ UT WOS:000378036600039 ER PT S AU Miyakawa, R Naulleau, P AF Miyakawa, R. Naulleau, P. BE Rocca, J Menoni, C Marconi, M TI Applications for Coherent Narrow-Band Sources in EUV Lithography SO X-RAY LASERS 2014 SE Springer Proceedings in Physics LA English DT Proceedings Paper CT 14th International Conference on X-Ray Lasers CY MAY 26-30, 2014 CL Colorado State Univ, Fort Collins, CO HO Colorado State Univ AB In this paper, we discuss the unique application of coherent, narrow-band sources in both wavefront metrology and mask defect inspection which play essential roles in the EUVL ecosystem. For metrology, coherent sources can efficiently supply power to wavefront sensors, whereas current systems using incoherent sources must rely on highly inefficient spatial filters. This advantage may be especially important as next- generation EUVL tools move to higher numerical apertures. For defect inspection, sources with high temporal coherence allow zone plate lenses to replace costly EUV multilayer optics. These zone plates can be programmed to operate with contrast- enhancing techniques like Zernike phase contrast microscopy. Additionally, the coherence allows inspection tools to operate in a scanning mode, similar to a STXM microscope, which can achieve a large field of view without field- dependent aberrations. C1 [Miyakawa, R.; Naulleau, P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Xray Opt, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Miyakawa, R (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Xray Opt, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM rhmiyakawa@lbl.gov NR 3 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0930-8989 BN 978-3-319-19521-6; 978-3-319-19520-9 J9 SPRINGER PROC PHYS PY 2016 VL 169 BP 307 EP 312 DI 10.1007/978-3-319-19521-6_40 PG 6 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BE9PQ UT WOS:000378036600040 ER PT S AU Soufli, R Robinson, JC Fernandez-Perea, M Spiller, E Brejnholt, NF Descalle, MA Pivovaroff, MJ Gullikson, EM AF Soufli, R. Robinson, J. C. Fernandez-Perea, M. Spiller, E. Brejnholt, N. F. Descalle, M. -A. Pivovaroff, M. J. Gullikson, E. M. BE Rocca, J Menoni, C Marconi, M TI Recent Advances in Multilayer Reflective Optics for EUV/X-Ray Sources SO X-RAY LASERS 2014 SE Springer Proceedings in Physics LA English DT Proceedings Paper CT 14th International Conference on X-Ray Lasers CY MAY 26-30, 2014 CL Colorado State Univ, Fort Collins, CO HO Colorado State Univ ID LITHOGRAPHY; COATINGS; TOOL AB This paper discusses the development of (i) corrosion-resistant multilayers for the 25-80 nm region (ii) multilayer mirrors for the first 0.5-NA Micro-Exposure Tools at 13.5 nm and (iii) multilayer mirrors for the soft gamma-ray range. C1 [Soufli, R.; Robinson, J. C.; Fernandez-Perea, M.; Brejnholt, N. F.; Descalle, M. -A.; Pivovaroff, M. J.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Spiller, E.] Spiller Xray Opt, Livermore, CA USA. [Gullikson, E. M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Soufli, R (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA. EM regina.soufli@llnl.gov NR 13 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0930-8989 BN 978-3-319-19521-6; 978-3-319-19520-9 J9 SPRINGER PROC PHYS PY 2016 VL 169 BP 331 EP 337 DI 10.1007/978-3-319-19521-6_43 PG 7 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BE9PQ UT WOS:000378036600043 ER PT S AU Wang, S Wang, Y Oliva, E Li, L Berrill, M Yin, L Nejdl, J Luther, B Proux, C Le, TT Dunn, J Ros, D Zeitoun, P Rocca, JJ AF Wang, S. Wang, Y. Oliva, E. Li, L. Berrill, M. Yin, L. Nejdl, J. Luther, B. Proux, C. Le, T. Thuy Dunn, J. Ros, D. Zeitoun, Ph. Rocca, J. J. BE Rocca, J Menoni, C Marconi, M TI Gain Dynamics in Injection-Seeded Soft X-Ray Laser Plasma Amplifiers SO X-RAY LASERS 2014 SE Springer Proceedings in Physics LA English DT Proceedings Paper CT 14th International Conference on X-Ray Lasers CY MAY 26-30, 2014 CL Colorado State Univ, Fort Collins, CO HO Colorado State Univ ID COHERENT; NM AB We present the first measurement of the gain dynamics in an injectionseeded soft x-ray plasma amplifier (Wang et al. Nat. Photon. 8, 381, (2014)). A sequence of two time-delayed spatially-overlapping high harmonic pulses was injected into a lambda = 18.9 nm Ni-like Mo plasma amplifier to measure the regeneration of the population inversion that follows the gain depletion caused by the amplification of the first seed pulse. Collisional excitation is measured to re-establish in about similar to 1.75 ps the population inversion depleted during the amplification of the seed pulse. The measured gain-recovery time is compared to model simulations to gain insight on the population inversion mechanisms that create the transient gain in these amplifiers. The result supports the concept of a soft x-ray laser amplification scheme to generate ultra-intense fully phase-coherent ultrashort soft x-ray laser pulses based on the continuous extraction of energy from a plasma-based amplifier by a stretched seed pulse. C1 [Wang, S.; Wang, Y.; Yin, L.; Nejdl, J.; Luther, B.; Rocca, J. J.] Natl Sci Fdn, ERC Extreme Ultraviolet Sci & Technol, Ft Collins, CO 80523 USA. [Wang, S.; Wang, Y.; Yin, L.; Nejdl, J.; Luther, B.; Rocca, J. J.] Colorado State Univ, Ft Collins, CO 80523 USA. [Oliva, E.; Li, L.; Proux, C.; Le, T. Thuy; Ros, D.; Zeitoun, Ph.] ENSTA Ecole Polytech, Loratoire Opt Appl, Chemin Huniere, F-91761 Palaiseau, France. [Berrill, M.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Dunn, J.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Wang, S (reprint author), Natl Sci Fdn, ERC Extreme Ultraviolet Sci & Technol, Ft Collins, CO 80523 USA.; Wang, S (reprint author), Colorado State Univ, Ft Collins, CO 80523 USA. EM sjwang@engr.colostate.edu RI Oliva, Eduardo/P-4348-2014; OI Oliva, Eduardo/0000-0003-2284-0927; Berrill, Mark/0000-0002-4525-3939 NR 10 TC 0 Z9 0 U1 2 U2 3 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 0930-8989 BN 978-3-319-19521-6; 978-3-319-19520-9 J9 SPRINGER PROC PHYS PY 2016 VL 169 BP 351 EP 356 DI 10.1007/978-3-319-19521-6_46 PG 6 WC Engineering, Electrical & Electronic; Optics; Physics, Applied SC Engineering; Optics; Physics GA BE9PQ UT WOS:000378036600046 ER PT S AU Jamil, E Hayat, MM Davids, PS Camacho, RM AF Jamil, Erum Hayat, Majeed M. Davids, Paul S. Camacho, Ryan M. BE Itzler, MA Campbell, JC TI 3D avalanche multiplication in Si-Ge lateral avalanche photodiodes SO ADVANCED PHOTON COUNTING TECHNIQUES X SE Proceedings of SPIE LA English DT Proceedings Paper CT Conference on Advanced Photon Counting Techniques X CY APR 20-21, 2016 CL Baltimore, MD SP SPIE ID DEAD SPACE; KEY DISTRIBUTION; NOISE; GAIN AB Si-Ge lateral avalanche photodiodes (Si-Ge LAPDs) are promising devices for single photon detection, but they also have technology challenges. Si-Ge LAPDs are CMOS compatible and capable of detecting photons near the 1550 nm telecommunications bands. However, the Si-Ge LAPD exhibits a unique avalanche multiplication process in silicon, where the electrons and holes follow curved paths in three-dimensional space. Traditional models for the analysis of the avalanche multiplication process assume one-dimensional paths for the carriers that undergo the chains of impact ionizations; therefore, they are not suitable for analyzing the avalanche properties of Si-Ge LAPDs. In this paper, the statistics of the avalanche process in the Si-Ge LAPD are modeled analytically using a method that was recently developed by our group for understanding the avalanche multiplication in nanopillar, core-shell GaAs avalanche photodiodes, for which the electric field is non-uniform in magnitude and direction. Specifically, the calculated mean avalanche gain and the excess noise are presented for the Si-Ge LAPD device. It is also shown that the avalanche characteristics depend upon the specific avalanche path taken by the carrier, which depends, in turn, on the lateral location where each photon is absorbed in the Ge absorber. This property can be exploited to achieve reduced excess noise as well as wavelength-sensitive single-photon detection. C1 [Jamil, Erum; Hayat, Majeed M.] Univ New Mexico, Ctr High Technol Mat, Albuquerque, NM 87106 USA. [Jamil, Erum; Hayat, Majeed M.] Univ New Mexico, Dept Elect & Comp Engn, Albuquerque, NM 87106 USA. [Davids, Paul S.; Camacho, Ryan M.] Sandia Natl Labs, Albuquerque, NM 87123 USA. RP Jamil, E (reprint author), Univ New Mexico, Ctr High Technol Mat, Albuquerque, NM 87106 USA.; Jamil, E (reprint author), Univ New Mexico, Dept Elect & Comp Engn, Albuquerque, NM 87106 USA. NR 15 TC 0 Z9 0 U1 1 U2 1 PU SPIE-INT SOC OPTICAL ENGINEERING PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA SN 0277-786X BN 978-1-5106-0099-7 J9 PROC SPIE PY 2016 VL 9858 AR 98580I DI 10.1117/12.2225037 PG 7 WC Optics; Physics, Applied SC Optics; Physics GA BE9KO UT WOS:000377708700006 ER PT J AU Rickard, L Choi, WC AF Rickard, Larry Choi, Wonchang TI Evaluation of Subsurface Damage in Concrete Deck Joints Using Impact Echo Method SO ADVANCES IN MATERIALS SCIENCE AND ENGINEERING LA English DT Article ID TIME-FREQUENCY ANALYSIS AB Many factors can affect the overall performance and longevity of highway bridges, including the integrity of their deck joints. This study focuses on the evaluation of subsurface damage in deteriorated concrete deck joints, which includes the delamination and corrosion of the reinforcement. Impact echo and surface wave technology, mainly a portable seismic property analyzer (PSPA), were employed to evaluate the structural deficiency of concrete joints. Laboratory tests of core samples were conducted to verify the nondestructive test results. The primary advantage of the PSPA as a bridge assessment tool lies in its ability to assess the concrete's modulus and to detect subsurface defects at a particular point simultaneously. C1 [Rickard, Larry] Sandia Natl Labs, Kansas City, MO 64147 USA. [Choi, Wonchang] Gachon Univ, Dept Architectural Engn, Songnam 461701, Gyeonggi Do, South Korea. RP Choi, WC (reprint author), Gachon Univ, Dept Architectural Engn, Songnam 461701, Gyeonggi Do, South Korea. EM wonchang.choi@gmail.com NR 13 TC 0 Z9 0 U1 5 U2 6 PU HINDAWI PUBLISHING CORP PI NEW YORK PA 315 MADISON AVE 3RD FLR, STE 3070, NEW YORK, NY 10017 USA SN 1687-8434 EI 1687-8442 J9 ADV MATER SCI ENG JI Adv. Mater. Sci. Eng. PY 2016 AR 8230398 DI 10.1155/2016/8230398 PG 7 WC Materials Science, Multidisciplinary SC Materials Science GA DN9KS UT WOS:000377399100001 ER PT J AU Litvinov, J Moen, ST Koh, CY Singh, AK AF Litvinov, Julia Moen, Scott T. Koh, Chung-Yan Singh, Anup K. TI Centrifugal sedimentation immunoassays for multiplexed detection of enteric bacteria in ground water SO BIOMICROFLUIDICS LA English DT Article; Proceedings Paper CT 5th International Conference on Optofluidics (Optofluidics) CY JUL 26-29, 2015 CL Taipei, TAIWAN SP Minist Sci & Technol, Bur Foreign Trade, Natl Taiwan Univ, Academia Sinica, Res Ctr Appl Sci ID ESCHERICHIA-COLI O157-H7; SALMONELLA; SHIGELLA; DEVICE; PCR; PATHOGENS; ARRAY; FOOD AB Waterborne pathogens pose significant threat to the global population and early detection plays an important role both in making drinking water safe, as well as in diagnostics and treatment of water-borne diseases. We present an innovative centrifugal sedimentation immunoassay platform for detection of bacterial pathogens in water. Our approach is based on binding of pathogens to antibody-functionalized capture particles followed by sedimentation of the particles through a density-media in a microfluidic disk. Beads at the distal end of the disk are imaged to quantify the fluorescence and determine the bacterial concentration. Our platform is fast (20 min), can detect as few as similar to 10 bacteria with minimal sample preparation, and can detect multiple pathogens simultaneously. The platform was used to detect a panel of enteric bacteria (Escherichia coli, Salmonella typhimurium, Shigella, Listeria, and Campylobacter) spiked in tap and ground water samples. (C) 2016 AIP Publishing LLC. C1 [Litvinov, Julia; Moen, Scott T.; Singh, Anup K.] Univ Texas Med Branch, Dept Microbiol & Immunol, Galveston, TX 77555 USA. [Moen, Scott T.; Koh, Chung-Yan; Singh, Anup K.] Sandia Natl Labs, Biotechnol & Bioengn Dept, Livermore, CA 94550 USA. RP Litvinov, J (reprint author), Univ Texas Med Branch, Dept Microbiol & Immunol, Galveston, TX 77555 USA. NR 32 TC 1 Z9 1 U1 10 U2 17 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1932-1058 J9 BIOMICROFLUIDICS JI Biomicrofluidics PD JAN PY 2016 VL 10 IS 1 AR 014103 DI 10.1063/1.4939099 PG 9 WC Biochemical Research Methods; Biophysics; Nanoscience & Nanotechnology; Physics, Fluids & Plasmas SC Biochemistry & Molecular Biology; Biophysics; Science & Technology - Other Topics; Physics GA DO1KI UT WOS:000377536500021 PM 26858815 ER PT J AU Wang, S Jeon, O Shankles, PG Liu, Y Alsberg, E Retterer, ST Lee, BP Choi, CK AF Wang, Shuo Jeon, Oju Shankles, Peter G. Liu, Yuan Alsberg, Eben Retterer, Scott T. Lee, Bruce P. Choi, Chang Kyoung TI In-situ photopolymerization of monodisperse and discoid oxidized methacrylated alginate microgels in a microfluidic channel SO BIOMICROFLUIDICS LA English DT Article ID CELL ENCAPSULATION; HYDROGELS; BIOMATERIALS; DEGRADATION; DEVICE AB We present a simple microfluidic technique to in-situ photopolymerize (by 365 nm ultraviolet) monodisperse oxidized methacrylated alginate (OMA) microgels using a photoinitiator (VA-086). By this technique, we generated monodisperse spherical OMA beads and discoid non-spherical beads with better shape consistency than ionic crosslinking methods do. We found that a high monomer concentration (8 w/v%), a high photoinitiator concentration (1.5w/v %), and absence of oxygen are critical factors to cure OMA microgels. This photopolymerizing method is an alternative to current methods to form alginate microgels and is a simpler approach to generate non-spherical alginate microgels. (C) 2016 AIP Publishing LLC. C1 [Wang, Shuo; Choi, Chang Kyoung] Michigan Technol Univ, Dept Mech Engn Engn Mech, Houghton, MI 49931 USA. [Jeon, Oju; Alsberg, Eben] Case Western Reserve Univ, Dept Biomed Engn, Cleveland, OH 44106 USA. [Shankles, Peter G.; Retterer, Scott T.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Shankles, Peter G.; Retterer, Scott T.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Shankles, Peter G.; Retterer, Scott T.] Univ Tennessee, Bredesen Ctr, Knoxville, TN 37996 USA. [Liu, Yuan; Lee, Bruce P.] Michigan Technol Univ, Dept Biomed Engn, Houghton, MI 49931 USA. [Alsberg, Eben] Case Western Reserve Univ, Dept Orthopaed Surg, Cleveland, OH 44106 USA. RP Choi, CK (reprint author), Michigan Technol Univ, Dept Mech Engn Engn Mech, Houghton, MI 49931 USA. EM cchoi@mtu.edu OI Lee, Bruce/0000-0002-6529-0032; Liu, Yuan/0000-0002-1480-6940 FU National Institutes of Health [R01AR063194, R01AR066193, T32AR007505, R15GM104846] FX Fabrication of the microfluidic channels was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility (CKC, CNMS2014-R19). The authors thank Dr. Jae Yong Suh for help with the UV power measurement. We are grateful to Dr. Jeffrey S. Allen and Dr. Patricia A. Heiden at Michigan Tech for their critical discussions and advice. The authors gratefully acknowledge the funding from the National Institutes of Health under Award Nos. R01AR063194 and R01AR066193 (E.A.), T32AR007505 (O.J.), and R15GM104846 (B.P.L.). The contents of this publication are solely the responsibility of the authors and do not necessarily represent the official views of the National Institutes of Health. NR 17 TC 0 Z9 0 U1 6 U2 10 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1932-1058 J9 BIOMICROFLUIDICS JI Biomicrofluidics PD JAN PY 2016 VL 10 IS 1 AR 011101 DI 10.1063/1.4941339 PG 4 WC Biochemical Research Methods; Biophysics; Nanoscience & Nanotechnology; Physics, Fluids & Plasmas SC Biochemistry & Molecular Biology; Biophysics; Science & Technology - Other Topics; Physics GA DO1KI UT WOS:000377536500001 PM 26865901 ER PT J AU He, B Zherebetskyy, D Wang, HX Kolaczkowski, MA Klivansky, LM Tan, TW Wang, LW Liu, Y AF He, Bo Zherebetskyy, Danylo Wang, Hongxia Kolaczkowski, Matthew A. Klivansky, Liana M. Tan, Tianwei Wang, Linwang Liu, Yi TI Rational tuning of high-energy visible light absorption for panchromatic small molecules by a two-dimensional conjugation approach SO CHEMICAL SCIENCE LA English DT Article ID HETEROJUNCTION SOLAR-CELLS; 25TH ANNIVERSARY ARTICLE; ORGANIC ELECTRONICS; BUILDING-BLOCKS; PERFORMANCE; ACCEPTOR; POLYMERS; DESIGN; PHOTODETECTORS; SEMICONDUCTORS AB We have demonstrated a rational two-dimensional (2D) conjugation approach towards achieving panchromatic absorption of small molecules. By extending the conjugation on two orthogonal axes of an electron acceptor, namely, bay-annulated indigo (BAI), the optical absorptions could be tuned independently in both high-and low-energy regions. The unconventional modulation of the high-energy absorption is rationalized by density functional theory (DFT) calculations. Such a 2D tuning strategy provides novel guidelines for the design of molecular materials with tailored optoelectronic properties. C1 [He, Bo; Kolaczkowski, Matthew A.; Klivansky, Liana M.; Liu, Yi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Zherebetskyy, Danylo; Wang, Linwang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mat Sci Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Wang, Hongxia; Tan, Tianwei] Beijing Univ Chem Technol, Coll Life Sci & Technol, Beijing Key Lab Bioproc, Beijing 100029, Peoples R China. RP Liu, Y (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM yliu@lbl.gov RI Liu, yi/A-3384-2008 OI Liu, yi/0000-0002-3954-6102 FU Self-Assembly of Organic/Inorganic Nanocomposite Materials program by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; National Basic Research Program of China (973 program) [2013CB733600]; National Nature Science Foundation of China [21436002, 21390202] FX This work was supported by Self-Assembly of Organic/Inorganic Nanocomposite Materials program, and was performed at the Molecular Foundry, both supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. H. W. and T. T. acknowledges the support from National Basic Research Program of China (973 program: 2013CB733600) and the National Nature Science Foundation of China (Grant No. 21436002, 21390202). NR 42 TC 3 Z9 3 U1 12 U2 21 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 2016 VL 7 IS 6 BP 3857 EP 3861 DI 10.1039/c6sc00428h PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA DN7ND UT WOS:000377262200048 ER PT J AU Khateeb, S Guerreo, S Su, D Darling, RM Protsailo, LV Shao, MH AF Khateeb, Siddique Guerreo, Sandra Su, Dong Darling, Robert M. Protsailo, Lesia V. Shao, Minhua TI Fuel Cell Performance of Palladium-Platinum Core-Shell Electrocatalysts Synthesized in Gram-Scale Batches SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID OXYGEN REDUCTION REACTION; MONOLAYER ELECTROCATALYSTS; CATALYSTS; STABILITY AB This paper presents the performance of palladium-platinum core-shell catalysts (Pt/Pd/C) for oxygen reduction synthesized in gram-scale batches in both liquid cells and polymer-electrolyte membrane fuel cells. Core-shell catalyst synthesis and characterization, ink fabrication, and cell assembly details are discussed. The Pt mass activity of the Pt/Pd core-shell catalyst was 0.95 A mg(-1) at 0.9 V measured in liquid cells (0.1 M HClO4), which was 4.8 times higher than a commercial Pt/C catalyst. The performances of Pt/Pd/C and Pt/C in large single cells (315 cm(2)) were assessed under various operating conditions. The core-shell catalyst showed consistently higher performance than commercial Pt/C in fuel cell testing. A 20-60 mV improvement across the whole current density range was observed on air. Sensitivities to temperature, humidity, and gas composition were also investigated and the core-shell catalyst showed a consistent benefit over Pt under all conditions. However, the 4.8 times activity enhancement predicated by liquid cell measurements was not fully realized in fuel cells. (C) 2016 The Electrochemical Society. All rights reserved. C1 [Khateeb, Siddique; Guerreo, Sandra; Darling, Robert M.; Protsailo, Lesia V.] UTC Power, South Windsor, CT 06074 USA. [Su, Dong] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Shao, Minhua] Hong Kong Univ Sci & Technol, Dept Biomol & Chem Engn, Kowloon, Hong Kong, Peoples R China. [Darling, Robert M.; Protsailo, Lesia V.] United Technol Res Ctr, E Hartford, CT 06108 USA. RP Shao, MH (reprint author), Hong Kong Univ Sci & Technol, Dept Biomol & Chem Engn, Kowloon, Hong Kong, Peoples R China. EM kemshao@ust.hk RI Su, Dong/A-8233-2013 OI Su, Dong/0000-0002-1921-6683 FU Research grant Council of the Hong Kong Special Administrative Region [IGN13EG05, 26206115]; Hong Kong University of Science and Technology; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886]; Synchrotron Catalysis Consortium (DOE BES grant) [DE-FG02-03ER15688] FX The authors thank Marianne Pemberton and Michael Humbert for helping synthesis and evaluate the catalysts. The work at the Hong Kong University of Science and Technology was supported by Research grant Council of the Hong Kong Special Administrative Region (IGN13EG05 and 26206115) and a startup fund from the Hong Kong University of Science and Technology. Use of the National Synchrotron Light Source (NSLS) and Center for Functional Nanomaterials (CFN) at Brookhaven National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. Beamline X18A at the NSLS is supported in part by the Synchrotron Catalysis Consortium (DOE BES grant DE-FG02-03ER15688). NR 23 TC 5 Z9 5 U1 11 U2 20 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2016 VL 163 IS 7 BP F708 EP F713 DI 10.1149/2.1301607jes PG 6 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA DN9PW UT WOS:000377412900111 ER PT J AU Zenyuk, IV Das, PK Weber, AZ AF Zenyuk, Iryna V. Das, Prodip K. Weber, Adam Z. TI Understanding Impacts of Catalyst-Layer Thickness on Fuel-Cell Performance via Mathematical Modeling SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID GAS-DIFFUSION LAYERS; OXYGEN REDUCTION REACTION; POLYMER-ELECTROLYTE MEMBRANES; RAY COMPUTED-TOMOGRAPHY; LIQUID WATER TRANSPORT; CAPILLARY-PRESSURE; EXCHANGE MEMBRANES; COLD-START; LOW-TEMPERATURES; NSTF ELECTRODES AB In this article, a two-dimensional, multiphase, transient model is introduced and used to explore the impact of catalyst-layer thickness on performance. In particular, the tradeoffs between water production and removal through transport or evaporation are highlighted, with a focus on low-temperature performance. For the latter, a case study of an ultra-thin catalyst layer is undergone to explore how various material properties alter the steady-state and startup performance of a cell. The findings provide understanding and guidance to optimize fuel-cell performance with thin electrodes. (C) The Author(s) 2016. Published by ECS. This is an open access article distributed under the terms of the Creative Commons Attribution 4.0 License (CC BY, http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse of the work in any medium, provided the original work is properly cited. All rights reserved. C1 [Zenyuk, Iryna V.; Weber, Adam Z.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Convers Grp, Energy Technol Area, Berkeley, CA 94720 USA. [Zenyuk, Iryna V.] Tufts Univ, Dept Mech Engn, Medford, MA 02155 USA. [Das, Prodip K.] Newcastle Univ, Sch Mech & Syst Engn, Stephenson Bldg, Newcastle Upon Tyne NE1 7RU, Tyne & Wear, England. RP Weber, AZ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Convers Grp, Energy Technol Area, Berkeley, CA 94720 USA. EM azweber@lbl.gov OI Weber, Adam/0000-0002-7749-1624; Zenyuk, Iryna/0000-0002-1612-0475 FU Fuel Cell Technologies Office, Energy Efficiency and Renewable Energy, of the U.S. Department of Energy [DE-AC02-05CH11231] FX The authors thank Mike Perry at UTRC for the polarization data and discussions, and Andy Steinbach at 3M for helpful discussion. This work was supported by the Fuel Cell Technologies Office, Energy Efficiency and Renewable Energy, of the U.S. Department of Energy under contract number DE-AC02-05CH11231. NR 103 TC 5 Z9 5 U1 13 U2 17 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2016 VL 163 IS 7 BP F691 EP F703 DI 10.1149/2.1161607jes PG 13 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA DN9PW UT WOS:000377412900109 ER PT J AU Pandey, TP Sarode, HN Yang, YT Yang, Y Vezzu, K Di Noto, V Seifert, S Knauss, DM Liberatore, MW Herring, AM AF Pandey, Tara P. Sarode, Himanshu N. Yang, Yating Yang, Yuan Vezzu, Keti Di Noto, Vito Seifert, Soenke Knauss, Daniel M. Liberatore, Matthew W. Herring, Andrew M. TI A Highly Hydroxide Conductive, Chemically Stable Anion Exchange Membrane, Poly(2,6 dimethyl 1,4 phenylene oxide)-b-Poly(vinyl benzyl trimethyl ammonium), for Electrochemical Applications SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID FUEL-CELL MEMBRANES; ALKALINE STABILITY; POLYMER; TRANSPORT; INTERPLAY; RELAXATIONS; COPOLYMERS; COMPLEXES; MECHANISM; DEVICES AB A chemically stable copolymer [poly(2,6 dimethyl 1,4 phenylene oxide)-b-poly(vinyl benzyl trimethyl ammonium)] with two ion exchange capacities, 3.2 and 2.9 meq g(-1), was prepared as anion exchange membranes (AEM-3.2 and AEM-2.9). These materials showed high OH- conductivities of 138 mS.cm(-1) and 106 mS.cm(-1), for AEM-3.2 and AEM-2.9 respectively, at 60 degrees C, and 95% RH. The OH- conductivity = 45 mS.cm(-1) for AEM-3.2 at 60% RH and 60 degrees C in the absence of CO2. Amongst the ions studied, only OH- is fully dissociated at high RH. The lower E-a = 10-13 kJ.mol(-1) for OH- compared to F- similar to 20 kJ.mol(-1) in conductivity measurements, and of H2O from self-diffusion coefficients suggests the presence of a Grotthuss hopping transport mechanism in OH- transport. PGSE-NMR of H2O and F- show that the membranes have low tortuosity, 1.8 and 1.2, and high water self-diffusion coefficients, 0.66 and 0.26 x 10(-5) cm(2).s(-1), for AEM-3.2 and AEM-2.9 respectively. SAXS and TEM show that the membrane has several different sized water environments, ca. 62 nm, 20 nm, and 3.5 nm. The low water uptake, lambda = 9-12, reduced swelling, and high OH- conductivity, with no chemical degradation over two weeks, suggests that the membrane is a strong candidate for electrochemical applications. (C) The Author(s) 2016. Published by ECS. All rights reserved. C1 [Pandey, Tara P.; Sarode, Himanshu N.; Herring, Andrew M.] Colorado Sch Mines, Dept Chem & Biol Engn, Golden, CO 80401 USA. [Yang, Yating; Yang, Yuan; Knauss, Daniel M.] Colorado Sch Mines, Dept Chem & Geochem, Golden, CO 80401 USA. [Vezzu, Keti; Di Noto, Vito] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. [Seifert, Soenke] Univ Padua, Sect Chem Technol & Energy, Dept Ind Engn, I-35131 Padua, Italy. [Seifert, Soenke] Univ Padua, Dept Chem Sci, I-35131 Padua, Italy. [Liberatore, Matthew W.] Univ Toledo, Dept Chem & Environm Engn, Toledo, OH 43606 USA. RP Herring, AM (reprint author), Colorado Sch Mines, Dept Chem & Biol Engn, Golden, CO 80401 USA. EM aherring@mines.edu RI Liberatore, Matthew/B-6828-2008; OI Herring, Andrew/0000-0001-7318-5999; DI NOTO, VITO/0000-0002-8030-6979 FU Army Research Office under MURI program [W911NF-11-1-0462]; National Science Foundation under an MRI grant [CHE-0923537]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX The authors thank the Army Research Office for support of this research under the MURI program, grant W911NF-11-1-0462, and The Colorado School of Mines NMR facility funded by National Science Foundation under an MRI grant CHE-0923537. 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 50 TC 4 Z9 4 U1 25 U2 33 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2016 VL 163 IS 7 BP H513 EP H520 DI 10.1149/2.0421607jes PG 8 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA DN9PW UT WOS:000377412900127 ER PT J AU Stevens, JC Weber, AZ AF Stevens, John C. Weber, Adam Z. TI A Computational Study of Optically Concentrating, Solar-Fuels Generators from Annual Thermal- and Fuel-Production Efficiency Perspectives SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID CONVECTION HEAT-TRANSFER; WATER-SPLITTING SYSTEMS; HYDROGEN-PRODUCTION; NATURAL CONVECTION; NEUTRAL PH; CELLS; PHOTOELECTROLYSIS; TEMPERATURE; PERFORMANCE; EVOLUTION AB The commercial deployment of wireless photoelectrochemical cells (PECs) may provide a viable means to close the anthropogenic carbon cycle associated with the global transportation sector. The growing body of research on PECs has largely focused on developing and integrating the materials necessary for robust, efficient solar-fuel production on the laboratory benchtop. While these efforts are a prerequisite for the commercialization of PECs, deployed PECs will have to contend with extreme heat, cold, and insolation variations in the outdoor environment. They will also have to operate efficiently throughout their lifetime and in multiple locations. This paper reports a computational framework for estimating the hourly profiles of time-varying temperature and solar-to-hydrogen efficiency that optically concentrating, wireless PECs will attain over the course of a typical year. It is found that annual weighted average solar-to-hydrogen efficiencies in excess of 9 to 11% can be achieved in extremely cloudy and sunny locations, respectively. Additionally, typical PECs will likely incur damage due to overheating or freezing; measures to protect PECs from extreme heat and cold are outlined. The findings also help to bring into focus issues regarding real-world deployment of energy-generation technologies and methodologies towards tackling them. (C) The Author(s) 2016. Published by ECS. All rights reserved. C1 [Stevens, John C.; Weber, Adam Z.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA. [Stevens, John C.] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA. RP Weber, AZ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA. EM azweber@lbl.gov OI Weber, Adam/0000-0002-7749-1624 FU Office of Science of the U.S. Department of Energy [DE-SC0004993] FX The authors thank Dr. Meenesh Singh for guidance and discussions pertaining to the electrochemical system modeling. They would also like to thank Dr. Will Tong for his assistance in measuring optical-property data for the protection layer. This material is based upon work performed 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. NR 59 TC 1 Z9 1 U1 3 U2 8 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2016 VL 163 IS 7 BP H475 EP H484 DI 10.1149/2.0121607jes PG 10 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA DN9PW UT WOS:000377412900122 ER PT J AU Sutter, P Tenney, SA Ivars-Barcelo, F Wu, L Zhu, Y Sutter, E AF Sutter, P. Tenney, S. A. Ivars-Barcelo, F. Wu, L. Zhu, Y. Sutter, E. TI Alloy oxidation as a route to chemically active nanocomposites of gold atoms in a reducible oxide matrix SO NANOSCALE HORIZONS LA English DT Article ID ROOM-TEMPERATURE OXIDATION; CORE-SHELL NANOCRYSTALS; THIN-FILM COUPLES; HIGH-INDEX FACETS; METAL NANOCRYSTALS; PHASE FORMATION; TIN FILMS; AU-IN; NANOPARTICLES; SIZE AB While nanoparticles are being pursued actively for a number of applications, dispersed atomic species have been explored far less in functional materials architectures, primarily because composites comprising dispersed atoms are challenging to synthesize and difficult to stabilize against sintering or coarsening. Here we show that room temperature oxidation of Au-Sn alloys produces nanostructures whose surface is terminated by a reducible amorphous oxide that contains atomically dispersed Au. Analysis of the oxidation process shows that the dispersal of Au in the oxide can be explained by predominant oxygen anion diffusion and kinetically limitedmetalmass transport, which restrict phase separation due to a preferential oxidation of Sn. Nanostructures prepared by oxidation of nanoscale Au-Sn alloys with intermediate Au content (30-50%) show high activity in a CO-oxidation probe reaction due to a cooperative mechanism involving Au atoms as sites for CO adsorption and reaction to CO2 embedded in a reducible oxide that serves as a renewable oxygen reservoir. Our results demonstrate a reliable approach toward nanocomposites involving oxide-embedded, atomically dispersed noble metal species. C1 [Sutter, P.] Univ Nebraska, Dept Elect & Comp Engn, Lincoln, NE 68588 USA. [Tenney, S. A.; Ivars-Barcelo, F.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Wu, L.; Zhu, Y.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Sutter, E.] Univ Nebraska, Dept Mech & Mat Engn, Lincoln, NE 68588 USA. RP Sutter, P (reprint author), Univ Nebraska, Dept Elect & Comp Engn, Lincoln, NE 68588 USA. EM psutter@unl.edu RI Ivars-Barcelo, Francisco/J-9560-2015 OI Ivars-Barcelo, Francisco/0000-0002-5896-7623 NR 50 TC 1 Z9 1 U1 4 U2 4 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2055-6756 EI 2055-6764 J9 NANOSCALE HORIZ JI Nanoscale Horiz. PY 2016 VL 1 IS 3 BP 212 EP 219 DI 10.1039/c5nh00123d PG 8 WC Nanoscience & Nanotechnology SC Science & Technology - Other Topics GA DN7YQ UT WOS:000377296500004 ER PT J AU Anasori, B Shi, CY Moon, EJ Xie, Y Voigt, CA Kent, PRC May, SJ Billinge, SJL Barsoum, MW Gogotsi, Y AF Anasori, Babak Shi, Chenyang Moon, Eun Ju Xie, Yu Voigt, Cooper A. Kent, Paul R. C. May, Steven J. Billinge, Simon J. L. Barsoum, Michel W. Gogotsi, Yury TI Control of electronic properties of 2D carbides (MXenes) by manipulating their transition metal layers SO NANOSCALE HORIZONS LA English DT Article ID PAIR DISTRIBUTION FUNCTION; 2-DIMENSIONAL MATERIALS; TITANIUM CARBIDE; NANOELECTRONICS; GRAPHENE; PROGRAM; FAMILY; OH AB In this study, a transition from metallic to semiconducting-like behavior has been demonstrated in two-dimensional (2D) transition metal carbides by replacing titanium with molybdenum in the outer transition metal (M) layers of M3C2 and M4C3 MXenes. The MXene structure consists of n + 1 layers of near-close packed M layers with C or N occupying the octahedral site between them in an [MX](n)M arrangement. Recently, two new families of ordered 2D double transition metal carbides MXenes were discovered, M-2'M '' C-2 and M-2'M-2 '' C-3 -where M' and M '' are two different early transition metals, such as Mo, Cr, Ta, Nb, V, and Ti. The M' atoms only occupy the outer layers and the M '' atoms fill the middle layers. In other words, M' atomic layers sandwich the middle M ''-C layers. Using X-ray atomic pair distribution function (PDF) analysis on Mo2TiC2 and Mo2Ti2C3 MXenes, we present the first quantitative analysis of structures of these novel materials and experimentally confirm that Mo atoms are in the outer layers of the [ MC] nM structures. The electronic properties of these Mo-containing MXenes are compared with their Ti3C2 counterparts, and are found to be no longer metallic-like conductors; instead the resistance increases mildly with decreasing temperatures. Density functional theory (DFT) calculations suggest that OH terminated Mo-Ti MXenes are semiconductors with narrow band gaps. Measurements of the temperature dependencies of conductivities and magnetoresistances have confirmed that Mo2TiC2Tx exhibits semiconductor-like transport behavior, while Ti3C2Tx is a metal. This finding opens new avenues for the control of the electronic and optical applications of MXenes and for exploring new applications, in which semiconducting properties are required. C1 [Anasori, Babak; Moon, Eun Ju; Voigt, Cooper A.; May, Steven J.; Barsoum, Michel W.; Gogotsi, Yury] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Anasori, Babak; Gogotsi, Yury] Drexel Univ, AJ Drexel Nanomat Inst, Philadelphia, PA 19104 USA. [Shi, Chenyang; Billinge, Simon J. L.] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. [Xie, Yu; Kent, Paul R. C.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37381 USA. [Kent, Paul R. C.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37381 USA. [Billinge, Simon J. L.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. RP Gogotsi, Y (reprint author), Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA.; Gogotsi, Y (reprint author), Drexel Univ, AJ Drexel Nanomat Inst, Philadelphia, PA 19104 USA. EM gogotsi@drexel.edu RI Kent, Paul/A-6756-2008; May, Steven/D-8563-2011; Xie, Yu/E-5875-2011 OI Kent, Paul/0000-0001-5539-4017; May, Steven/0000-0002-8097-1549; Xie, Yu/0000-0002-7782-5428 NR 51 TC 8 Z9 8 U1 10 U2 30 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2055-6756 EI 2055-6764 J9 NANOSCALE HORIZ JI Nanoscale Horiz. PY 2016 VL 1 IS 3 BP 227 EP 234 DI 10.1039/c5nh00125k PG 8 WC Nanoscience & Nanotechnology SC Science & Technology - Other Topics GA DN7YQ UT WOS:000377296500006 ER PT B AU Ameen, MM Yang, XF Kuo, TW Xue, QL Som, S AF Ameen, Muhsin M. Yang, Xiaofeng Kuo, Tang-Wei Xue, Qingluan Som, Sibendu GP ASME TI LES FOR SIMULATING THE GAS EXCHANGE PROCESS IN A SPARK IGNITION ENGINE SO PROCEEDINGS OF THE ASME INTERNAL COMBUSTION ENGINE DIVISION FALL TECHNICAL CONFERENCE, 2015, VOL 2 LA English DT Proceedings Paper CT ASME Internal Combustion Engine Division Fall Technical Conference CY NOV 08-11, 2015 CL Houston, TX SP ASME, Internal Combust Engine Div ID LARGE-EDDY SIMULATION; TURBULENT FLOWS AB The gas exchange process is known to be a significant source of cyclic variability in Internal Combustion Engines (ICE). Traditionally, Large Eddy Simulations (LES) are expected to capture these cycle-to-cycle variations. This paper reports a numerical effort to establish best practices for capturing cyclic variability with LES tools in a Transparent Combustion Chamber (TCC) spark ignition engine. The main intention is to examine the sensitivity of cycle averaged mean and Root Mean Square (RMS) flow fields and Proper Orthogonal Decomposition (POD) modes to different computational hardware, adaptive mesh refinement (AMR) and LES sub-grid scale (SGS) models, since these aspects have received little attention in the past couple of decades. This study also examines the effect of near-wall resolution on the predicted wall shear stresses. LES is pursued with commercially available CONVERGE code. Two different SGS models are tested, a one-equation eddy viscosity model and dynamic structure model. The results seem to indicate that both mean and RMS fields without any SGS model are not much different than those with LES models, either one-equation eddy viscosity or dynamic structure model. Computational hardware results in subtle quantitative differences, especially in RMS distributions. The influence of AMR on both mean and RMS fields is negligible. The predicted shear stresses near the liner walls is also found to be relatively insensitive to near-wall resolution except in the valve curtain region. C1 [Ameen, Muhsin M.; Xue, Qingluan; Som, Sibendu] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Yang, Xiaofeng; Kuo, Tang-Wei] Gen Motors R&D, Warren, MI USA. RP Ameen, MM (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. NR 21 TC 0 Z9 0 U1 1 U2 1 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5728-1 PY 2016 AR V002T06A001-1 PG 13 WC Engineering, Mechanical SC Engineering GA BE9IW UT WOS:000377638900017 ER PT B AU Busch, S Zha, K Warey, A Pesce, F Peterson, R AF Busch, Stephen Zha, Kan Warey, Alok Pesce, Francesco Peterson, Richard GP ASME TI ON THE REDUCTION OF COMBUSTION NOISE BY A CLOSE-COUPLED PILOT INJECTION IN A SMALL-BORE DI DIESEL ENGINE SO PROCEEDINGS OF THE ASME INTERNAL COMBUSTION ENGINE DIVISION FALL TECHNICAL CONFERENCE, 2015, VOL 2 LA English DT Proceedings Paper CT ASME Internal Combustion Engine Division Fall Technical Conference CY NOV 08-11, 2015 CL Houston, TX SP ASME, Internal Combust Engine Div AB For a pilot-main injection strategy in a single cylinder light duty diesel engine, the dwell between the pilot- and main injection events can significantly impact combustion noise. As the solenoid energizing dwell decreases below 200 mu s, combustion noise decreases by approximately 3 dB and then increases again at shorter dwells. A zero-dimensional thermodynamic model has been developed to capture the combustion-noise reduction mechanism; heat-release profiles are the primary simulation input and approximating them as top-hat shapes preserves the noise-reduction effect. A decomposition of the terms of the underlying thermodynamic equation reveals that the direct influence of heat-release on the temporal variation of cylinder-pressure is primarily responsible for the trend in combustion noise. Fourier analyses reveal the mechanism responsible for the reduction in combustion noise as a destructive interference in the frequency range between approximately 1 kHz and 3 kHz. This interference is dependent on the timing of increases in cylinder-pressure during pilot heat-release relative to those during main heat-release. The mechanism by which combustion noise is attenuated is fundamentally different from the traditional noise reduction that occurs with the use of long-dwell pilot injections, for which noise is reduced primarily by shortening the ignition delay of the main injection. Band-pass filtering of measured cylinder pressure traces provides evidence of this noise-reduction mechanism in the real engine. When this close-coupled pilot noise-reduction mechanism is active, metrics derived from cylinder-pressure such as the location of 50% heat-release, peak heat-release rates, and peak rates of pressure rise cannot be used reliably to predict trends in combustion noise. The quantity and peak value of the pilot heat-release affect the combustion noise reduction mechanism, and maximum noise reduction is achieved when the height and steepness of the pilot heat-release profile are similar to the initial rise of the main heat-release event. A variation of the initial rise-rate of the main heat-release event reveals trends in combustion noise that are the opposite of what would happen in the absence of a close-coupled pilot. The noise-reduction mechanism shown in this work may be a powerful tool to improve the tradeoffs among fuel efficiency, pollutant emissions, and combustion noise. C1 [Busch, Stephen; Zha, Kan] Sandia Natl Labs, Livermore, CA USA. [Warey, Alok; Pesce, Francesco; Peterson, Richard] Gen Motors, Warren, MI USA. RP Busch, S (reprint author), Sandia Natl Labs, Livermore, CA USA. NR 28 TC 0 Z9 0 U1 1 U2 1 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5728-1 PY 2016 AR V002T06A003-1 PG 18 WC Engineering, Mechanical SC Engineering GA BE9IW UT WOS:000377638900019 ER PT B AU Finney, CEA Edwards, KD Stoyanov, MK Wagner, RM AF Finney, Charles E. A. Edwards, K. Dean Stoyanov, Miroslav K. Wagner, Robert M. GP ASME TI APPLICATION OF HIGH PERFORMANCE COMPUTING FOR STUDYING CYCLIC VARIABILITY IN DILUTE INTERNAL COMBUSTION ENGINES SO PROCEEDINGS OF THE ASME INTERNAL COMBUSTION ENGINE DIVISION FALL TECHNICAL CONFERENCE, 2015, VOL 2 LA English DT Proceedings Paper CT ASME Internal Combustion Engine Division Fall Technical Conference CY NOV 08-11, 2015 CL Houston, TX SP ASME, Internal Combust Engine Div ID PARTIAL-DIFFERENTIAL-EQUATIONS; STOCHASTIC COLLOCATION METHOD; RANDOM INPUT DATA; DESIGN AB Combustion instabilities in dilute internal combustion engines are manifest in cyclic variability (CV) in engine performance measures such as integrated heat release or shaft work. Understanding the factors leading to CV is important in model-based control, especially with high dilution where experimental studies have demonstrated that deterministic effects can become more prominent. Observation of enough consecutive engine cycles for significant statistical analysis is standard in experimental studies but is largely wanting in numerical simulations because of the computational time required to compute hundreds or thousands of consecutive cycles. We have proposed and begun implementation of an alternative approach to allow rapid simulation of long series of engine dynamics based on a low dimensional mapping of ensembles of single-cycle simulations which map input parameters to output engine performance. This paper details the use Titan at the Oak Ridge Leadership Computing Facility to investigate CV in a gasoline direct-injected spark-ignited engine with a moderately high rate of dilution achieved through external exhaust gas recirculation. The CONVERGE (TM) CFD software was used to perform single cycle simulations with imposed variations of operatirig parameters and boundary conditions selected according to a sparse grid sampling of the parameter space. Using an uncertainty quantification technique, the sampling scheme is chosen similar to a design of experiments grid, but uses algorithms designed to minimize the number of samples required to achieve a desired degree of accuracy. The simulations map input parameters to output metrics of engine performance for a single cycle, and by mapping over a large parameter space, results can be interpolated from within that space. This interpolation scheme forms the basis for a low dimensional 'metamodel' (or model of a model) which can be used to mimic the dynamical behavior of corresponding high dimensional simulations. Simulations of high-EGR spark-ignition combustion cycles within a parametric sampling grid were performed and analyzed statistically, and sensitivities of the physical factors leading to high CV are presented. With these results, the prospect of producing low-dimensional metamodels to describe engine dynamics at any point in the parameter space will be discussed. Additionally, modifications to the methodology to account for nondeterministic effects in the numerical solution environment are proposed C1 [Finney, Charles E. A.; Edwards, K. Dean; Stoyanov, Miroslav K.; Wagner, Robert M.] Oak Ridge Natl Lab, POB 2009, Oak Ridge, TN 37831 USA. RP Finney, CEA (reprint author), Oak Ridge Natl Lab, POB 2009, Oak Ridge, TN 37831 USA. NR 21 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5728-1 PY 2016 AR V002T06A021 PG 7 WC Engineering, Mechanical SC Engineering GA BE9IW UT WOS:000377638900037 ER PT B AU Hakim, L Lacaze, G Khalil, M Najm, HN Oefelein, JC AF Hakim, Layal Lacaze, Guilhem Khalil, Mohammad Najm, Habib N. Oefelein, Joseph C. GP ASME TI MODELING AUTO-IGNITION TRANSIENTS IN REACTING DIESEL JETS SO PROCEEDINGS OF THE ASME INTERNAL COMBUSTION ENGINE DIVISION FALL TECHNICAL CONFERENCE, 2015, VOL 2 LA English DT Proceedings Paper CT ASME Internal Combustion Engine Division Fall Technical Conference CY NOV 08-11, 2015 CL Houston, TX SP ASME, Internal Combust Engine Div ID LARGE-EDDY SIMULATION; N-DODECANE; SELF-IGNITION; COMBUSTION; ENGINE; MECHANISM; OXIDATION; LES; RAMJET; FLAMES AB The objective of the present work is to establish a framework to design simple Arrhenius mechanisms for simulation of Diesel engine combustion. The goal is to predict auto-ignition and flame propagation over a selected range of temperature and equivalence ratio, at a significantly reduced computational cost, and to quantify the accuracy of the optimized mechanisms for a selected set of characteristics. The methodology is demonstrated for n-dodecane oxidation by fitting the auto-ignition delay time predicted by a detailed reference mechanism to a two-step model mechanism. The pre-exponential factor and activation energy of the first reaction are modeled as functions of equivalence ratio and temperature and calibrated using Bayesian inference. This provides both the optimal parameter values and the related uncertainties over a defined envelope of temperatures, pressures, and equivalence ratios. Non-intrusive spectral projection is then used to propagate the uncertainty through homogeneous auto ignitions. A benefit of the method is that parametric uncertainties can be propagated in the same way through coupled reacting flow calculations using techniques such as Large Eddy Simulation to quantify the impact of the chemical parameter uncertainty on simulation results. C1 [Hakim, Layal; Lacaze, Guilhem; Khalil, Mohammad; Najm, Habib N.; Oefelein, Joseph C.] Sandia Natl Labs, Combust Res Facil, Livermore, CA USA. RP Hakim, L (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA USA. EM lhakim@sandia.gov NR 37 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5728-1 PY 2016 AR V002T06A017 PG 11 WC Engineering, Mechanical SC Engineering GA BE9IW UT WOS:000377638900033 ER PT B AU Hu, B Banerjee, S Liu, K Rajamohan, D Deur, JM Xue, Q Som, S AF Hu, B. Banerjee, S. Liu, K. Rajamohan, D. Deur, J. M. Xue, Q. Som, S. GP ASME TI LARGE EDDY SIMULATION OF A TURBULENT NON-REACTING SPRAY JET SO PROCEEDINGS OF THE ASME INTERNAL COMBUSTION ENGINE DIVISION FALL TECHNICAL CONFERENCE, 2015, VOL 2 LA English DT Proceedings Paper CT ASME Internal Combustion Engine Division Fall Technical Conference CY NOV 08-11, 2015 CL Houston, TX SP ASME, Internal Combust Engine Div ID ENGINES; FLOW AB We performed Large Eddy Simulation (LES) of a turbulent non-reacting n-Heptane spray jet, referred to as Spray H in the Engine Combustion Network (ECN), and executed a data analysis focused on key LES metrics such as fraction of resolved turbulent kinetic energy and similarity index. In the simulation, we used the dynamic structure model for the sub grid stress, and the Lagrangian-based spray-parcel models coupled with the blob-injection model. The finest mesh-cell size used was characterized by an Adaptive Mesh Refinement (AMR) cell size of 0.0625 mm. To obtain ensemble statistics, we performed 28 numerical realizations of the simulation. Demonstrated by the comparison with experimental data in a previous study [7], this LES has accurately predicted global quantities, such as liquid and vapor penetrations. The analysis in this work shows that 14 realizations of LES are sufficient to provide a reasonable representation of the average flow behavior that is benchmarked against the 28-realization ensemble. With the current mesh, numerical schemes, and sub grid scale turbulence model, more than 95% of the turbulent kinetic energy is directly resolved in the flow regions of interest. The large-scale flow structures inferred from a statistical analysis reveal a region of disorganized flow around the peripheral region of the spray jet, which appears to be linked to the entrainment process. C1 [Hu, B.; Banerjee, S.; Liu, K.; Rajamohan, D.; Deur, J. M.] Cummins Inc, Columbus, IN USA. [Xue, Q.; Som, S.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Hu, B (reprint author), Cummins Inc, Columbus, IN USA. NR 26 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5728-1 PY 2016 AR V002T06A007 PG 10 WC Engineering, Mechanical SC Engineering GA BE9IW UT WOS:000377638900023 ER PT B AU Kodavasal, J Harms, K Srivastava, P Som, S Quan, SP Richards, K Garcia, M AF Kodavasal, Janardhan Harms, Kevin Srivastava, Priyesh Som, Sibendu Quan, Shaoping Richards, Keith Garcia, Marta GP ASME TI DEVELOPMENT OF A STIFFNESS-BASED CHEMISTRY LOAD BALANCING SCHEME, AND OPTIMIZATION OF I/O AND COMMUNICATION, TO ENABLE MASSIVELY PARALLEL HIGH-FIDELITY INTERNAL COMBUSTION ENGINE SIMULATIONS SO PROCEEDINGS OF THE ASME INTERNAL COMBUSTION ENGINE DIVISION FALL TECHNICAL CONFERENCE, 2015, VOL 2 LA English DT Proceedings Paper CT ASME Internal Combustion Engine Division Fall Technical Conference CY NOV 08-11, 2015 CL Houston, TX SP ASME, Internal Combust Engine Div ID COMPRESSION IGNITION COMBUSTION; MODEL; DURATION AB A closed-cycle gasoline compression ignition engine simulation near top dead center (TDC) was used to profile the performance of a parallel commercial engine computational fluid dynamics code, as it was scaled on up to 4096 cores of an IBM Blue Gene/Q supercomputer. The test case has 9 million cells near TDC, with a fixed mesh size of 0.15 mm, and was run on configurations ranging from 128 to 4096 cores. Profiling was done for a small duration of 0.11 crank angle degrees near TDC during ignition. Optimization of input/output performance resulted in a significant speedup in reading restart files, and in an over 100-times speedup in writing restart files and files for post-processing. Improvements to communication resulted in a 1400-times speedup in the mesh load balancing operation during initialization, on 4096 cores. An improved, "stiffness-based" algorithm for load balancing chemical kinetics calculations was developed, which results in an over 3-times faster run-time near ignition on 4096 cores relative to the original load balancing scheme. With this improvement to load balancing, the code achieves over 78% scaling efficiency on 2048 cores, and over 65% scaling efficiency on 4096 cores, relative to 256 cores. C1 [Kodavasal, Janardhan; Som, Sibendu] Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. [Harms, Kevin; Garcia, Marta] Argonne Natl Lab, Argonne Leadership Comp Facil, 9700 S Cass Ave, Argonne, IL 60439 USA. [Srivastava, Priyesh; Quan, Shaoping; Richards, Keith] Convergent Sci Inc, Madison, WI USA. RP Kodavasal, J (reprint author), Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. EM jkodavasal@anl.gov NR 37 TC 0 Z9 0 U1 1 U2 1 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5728-1 PY 2016 AR V002T06A009 PG 14 WC Engineering, Mechanical SC Engineering GA BE9IW UT WOS:000377638900025 ER PT B AU Pei, YJ Hu, B Som, S AF Pei, Yuanjiang Hu, Bing Som, Sibendu GP ASME TI LARGE EDDY SIMULATION OF AN N-DODECANE SPRAY FLAME UNDER DIFFERENT AMBIENT OXYGEN CONDITIONS SO PROCEEDINGS OF THE ASME INTERNAL COMBUSTION ENGINE DIVISION FALL TECHNICAL CONFERENCE, 2015, VOL 2 LA English DT Proceedings Paper CT ASME Internal Combustion Engine Division Fall Technical Conference CY NOV 08-11, 2015 CL Houston, TX SP ASME, Internal Combust Engine Div ID DIESEL-ENGINE CONDITIONS; TURBULENCE-CHEMISTRY INTERACTION; COMPRESSION-IGNITION ENGINES; COMBUSTION CHARACTERISTICS; SOOT FORMATION; MODEL AB An n-dodecane spray flame was simulated using a dynamic structure large eddy simulation (LES) model coupled with a detailed chemistry combustion model to understand the ignition processes and the quasi-steady state flame structures. This study focuses on the effect of different ambient oxygen concentrations, 13%, 15% and 21% at an ambient temperature of 900 K and an ambient density of 22.8 kg/m(3), which are typical diesel-engine relevant conditions with different levels of exhaust gas recirculation (EGR). The liquid spray was treated with a traditional Lagrangian method. A 103-species skeletal mechanism was used for the n-dodecane chemical kinetic model. It is observed that the main ignitions occur in rich mixture and the flames are thickened around 35 to 40 mm off the spray axis due to the enhanced turbulence induced by the strong recirculation upstream, just behind the head of the flames at different oxygen concentrations. At 1 ms after the start of injection, the soot production is dominated by the broader region of high temperature in rich mixture instead of the stronger oxidation of the high peak temperature. Multiple realizations were performed for the 15% 02 condition to understand the realization to realization variation and to establish best practices for ensemble-averaging diesel spray flames. Two indexes are defined. The structure-similarity index analysis suggests at least 5 realizations are needed to obtain 99% similarity for mixture fraction if the average of 16 realizations are used as the target at 0.8 ms. However, this scenario may be different for different scalars of interest. It is found that 6 realizations would be enough to reach 99% of similarity for temperature, while 8 and 14 realizations are required to achieve 99% similarity for soot and OH mass fraction, respectively. Similar findings are noticed at 1 ms. More realizations are needed for the magnitude similarity index for the similar level of similarity as the structure similarity index. C1 [Pei, Yuanjiang; Som, Sibendu] Argonne Natl Lab, Transportat Technol R&D Ctr, 9700 S Cass Ave, Argonne, IL 60439 USA. [Hu, Bing] Cummins Inc, Columbus, IN 47202 USA. RP Pei, YJ (reprint author), Argonne Natl Lab, Transportat Technol R&D Ctr, 9700 S Cass Ave, Argonne, IL 60439 USA. EM ypei@anl.gov NR 45 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5728-1 PY 2016 AR V002T06A008 PG 14 WC Engineering, Mechanical SC Engineering GA BE9IW UT WOS:000377638900024 ER PT B AU Saha, K Som, S Battistoni, M Li, YH Quan, S Senecal, PK AF Saha, Kaushik Som, Sibendu Battistoni, Michele Li, Yanheng Quan, S. Senecal, P. K. GP ASME TI MODELING OF INTERNAL AND NEAR-NOZZLE FLOW FOR A GDI FUEL INJECTOR SO PROCEEDINGS OF THE ASME INTERNAL COMBUSTION ENGINE DIVISION FALL TECHNICAL CONFERENCE, 2015, VOL 2 LA English DT Proceedings Paper CT ASME Internal Combustion Engine Division Fall Technical Conference CY NOV 08-11, 2015 CL Houston, TX SP ASME, Internal Combust Engine Div ID RELAXATION MODEL; ATOMIZATION; SPRAYS AB A numerical study of two-phase flow inside the nozzle holes and the issuing spray jets for a multi-hole direct injection gasoline injector has been presented in this work. The injector geometry is representative of the Spray G nozzle, an eight-hole counterbore injector, from the Engine Combustion Network (ECN). Simulations have been carried out for a fixed needle lift. Effects of turbulence, compressibility and non-condensable gases have been considered in this work. Standard k - epsilon turbulence model has been used to model the turbulence. Homogeneous Relaxation Model (HRM) coupled with Volume of Fluid (VOF) approach has been utilized to capture the phase change phenomena inside and outside the injector nozzle. Three different boundary conditions for the outlet domain have been imposed to examine non-flashing and evaporative, non flashing and non-evaporative and flashing conditions. Noticeable hole-to-hole variations have been observed in terms of mass flow rates for all the holes under all the operating conditions considered in this study. Inside the nozzle holes mild cavitation-like and in the near-nozzle region flash boiling phenomena have been predicted when liquid fuel is subjected to superheated ambiance. Under favorable conditions considerable flashing has been observed in the near-nozzle regions. An enormous volume is occupied by the gasoline vapor, formed by the flash boiling of superheated liquid fuel. Large outlet domain connecting the exits of the holes and the pressure outlet boundary appeared to be necessary leading to substantial computational cost. Volume-averaging instead of mass-averaging is observed to be more effective, especially for finer mesh resolutions. C1 [Saha, Kaushik; Som, Sibendu] Argonne Natl Lab, Div Energy Syst, Lemont, IL USA. [Battistoni, Michele] Univ Perugia, Dept Engn, I-06100 Perugia, Italy. [Li, Yanheng; Quan, S.; Senecal, P. K.] Convergent Sci Inc, Madison, WI USA. RP Saha, K (reprint author), Argonne Natl Lab, Div Energy Syst, Lemont, IL USA. EM ksaha@anl.gov; ssom@anl.gov; michele.battistoni@unipg.it; yanheng.li@convergecfd.com NR 28 TC 0 Z9 0 U1 1 U2 3 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5728-1 PY 2016 AR V002T06A015 PG 13 WC Engineering, Mechanical SC Engineering GA BE9IW UT WOS:000377638900031 ER PT B AU Salvi, AA Hoard, J Styles, D Assanis, D AF Salvi, Ashwin A. Hoard, John Styles, Dan Assanis, Dennis GP ASME TI IN-SITU THERMOPHYSICAL PROPERTIES OF AN EVOLVING CARBON NANOPARTICLE BASED DEPOSIT LAYER UTILIZING A NOVEL INFRARED AND OPTICAL METHODOLOGY SO PROCEEDINGS OF THE ASME INTERNAL COMBUSTION ENGINE DIVISION FALL TECHNICAL CONFERENCE, 2015, VOL 2 LA English DT Proceedings Paper CT ASME Internal Combustion Engine Division Fall Technical Conference CY NOV 08-11, 2015 CL Houston, TX SP ASME, Internal Combust Engine Div ID FLOWS AB The use of exhaust gas recirculation (EGR) in internal combustion engines has significant impacts on engine combustion and emissions. EGR can be used to reduce in cylinder NOx production, reduce fuel consumption, and enable advanced forms of combustion. To maximize the benefits of EGR, the exhaust gases are often cooled with liquid to gas heat exchangers. However, the build up of a fouling deposit layer from exhaust particulates and volatiles result in the decrease of heat exchanger efficiency, and increase the outlet temperature of the exhaust gases, and decrease the advantages of EGR. This paper presents experimental data from a novel in-situ measurement technique in a visualization rig during the development of a 378 micron thick deposit layer. Measurements were performed every 6 hours for up to 24 hours. Results show a non-linear increase in deposit thickness with an increase in layer surface area as deposition continued. Deposit surface temperature and temperature difference across the thickness of the layer was shown to increase with deposit thickness while heat transfer decreased. The provided measurements combine to produce deposit thermal conductivity. A thorough uncertainty analysis of the in-situ technique is presented and suggests higher measurement accuracy at thicker deposit layers and with larger temperature differences across the layer. The interface and Wall temperature measurements are identified as the strongest contributors to the measurement uncertainty. Due to instrument uncertainty, the influence of deposit thickness and temperature could not be determined. At an average deposit thickness of 378 microns and at a temperature of 100 degrees C, the deposit thermal conductivity was determined to be 0.044 +/- 0.0062 W/mK at a 90% confidence interval based on instrument accuracy. C1 [Salvi, Ashwin A.] US DOE, ARPA E, Washington, DC USA. [Hoard, John] Univ Michigan, Ann Arbor, MI 48109 USA. [Styles, Dan] Ford Motor Co, Dearborn, MI 48121 USA. [Assanis, Dennis] SUNY Stony Brook, Stony Brook, NY 11794 USA. RP Salvi, AA (reprint author), US DOE, ARPA E, Washington, DC USA. NR 32 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5728-1 PY 2016 AR V002T04A006 PG 9 WC Engineering, Mechanical SC Engineering GA BE9IW UT WOS:000377638900006 ER PT B AU Sappok, A Ragaller, P Bromberg, L Prikhodko, V Storey, J Parks, J AF Sappok, Alexander Ragaller, Paul Bromberg, Leslie Prikhodko, Vitaly Storey, John Parks, James, II GP ASME TI DIESEL PARTICULATE FILTER-RELATED FUEL EFFICIENCY IMPROVEMENTS USING BIODIESEL BLENDS IN CONJUNCTION WITH ADVANCED AFTERTREATMENT SENSING AND CONTROLS SO PROCEEDINGS OF THE ASME INTERNAL COMBUSTION ENGINE DIVISION FALL TECHNICAL CONFERENCE, 2015, VOL 2 LA English DT Proceedings Paper CT ASME Internal Combustion Engine Division Fall Technical Conference CY NOV 08-11, 2015 CL Houston, TX SP ASME, Internal Combust Engine Div AB It is well known that biodiesel may reduce engine-out particulate matter (PM) emissions and result in PM which has more favorable oxidation characteristics relative to PM derived solely from petroleum diesel. This study investigated the use of neat biodiesel, as well as blends, with a light-duty diesel engine equipped with a catalyzed diesel particulate filter (DPF) and radio frequency particulate filter sensor. The results show a reduction in engine-out PM emissions with increasing biodiesel blend levels and a corresponding increase in the duration between DPF regenerations. In situ measurements of the PM oxidation rates on the DPF using the radio frequency sensor further indicated more rapid oxidation of the biodiesel-derived PM with lower light-off temperatures relative to the petroleum derived PM. The conclusions indicate considerable potential to extend DPF regeneration intervals and decrease regeneration duration when biodiesel blends are used in conjunction with advanced DPF sensing and control systems, thereby reducing the DPF-related fuel consumption. C1 [Sappok, Alexander; Ragaller, Paul; Bromberg, Leslie] Filter Sensing Technol Inc, Malden, MA USA. [Prikhodko, Vitaly; Storey, John; Parks, James, II] Oak Ridge Natl Lab, Knoxville, TN USA. RP Sappok, A (reprint author), Filter Sensing Technol Inc, Malden, MA USA. NR 20 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5728-1 PY 2016 AR V002T04A011-1 PG 10 WC Engineering, Mechanical SC Engineering GA BE9IW UT WOS:000377638900011 ER PT B AU Scarcelli, R Sevik, J Wallner, T Richards, K Pomraning, E Senecal, PK AF Scarcelli, Riccardo Sevik, James Wallner, Thomas Richards, Keith Pomraning, Eric Senecal, Peter K. GP ASME TI CAPTURING CYCLIC VARIABILITY IN EGR DILUTE SI COMBUSTION USING MULTI-CYCLE RANS SO PROCEEDINGS OF THE ASME INTERNAL COMBUSTION ENGINE DIVISION FALL TECHNICAL CONFERENCE, 2015, VOL 2 LA English DT Proceedings Paper CT ASME Internal Combustion Engine Division Fall Technical Conference CY NOV 08-11, 2015 CL Houston, TX SP ASME, Internal Combust Engine Div AB Dilute combustion is an effective approach to increase the thermal efficiency of spark-ignition (SI) internal combustion engines (ICEs). However, high dilution levels typically result in large cycle-to-cycle variations (CCV) and poor combustion stability, therefore limiting the efficiency improvement. In order to extend the dilution tolerance of SI engines, advanced ignition systems are the subject of extensive research. When simulating the effect of the ignition characteristics on CCV, providing a numerical result matching the measured average in-cylinder pressure trace does not deliver useful information regarding combustion stability. Typically Large Eddy Simulations (LES) are performed to simulate cyclic engine variations, since Reynold-Averaged Navier-Stokes (RANS) modeling is expected to deliver an ensemble-averaged result. In this paper it is shown that, when using RANS, the cyclic perturbations coming from different initial conditions at each cycle are not damped out even after many simulated cycles. As a result, multi-cycle RANS results feature cyclic variability. This allows evaluating the effect of advanced ignition sources on combustion stability but requires validation against the entire cycle-resolved experimental dataset. A single-cylinder GDI research engine is simulated using RANS and the numerical results for 20 consecutive engine cycles are evaluated for several operating conditions, including stoichiometric as well as EGR dilute operation. The effect of the ignition characteristics on CCV is also evaluated. Results show not only that multi-cycle RANS simulations can capture cyclic variability and deliver similar trends as the experimental data, but more importantly that RANS might be an effective, lower cost alternative to LES for the evaluation of ignition strategies for combustion systems that operate close to the stability limit. C1 [Scarcelli, Riccardo; Sevik, James; Wallner, Thomas] Argonne Natl Lab, Lemont, IL USA. [Richards, Keith; Pomraning, Eric; Senecal, Peter K.] Convergent Sci Inc, Madison, WI USA. RP Scarcelli, R (reprint author), Argonne Natl Lab, Lemont, IL USA. NR 19 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5728-1 PY 2016 AR V002T06A010 PG 11 WC Engineering, Mechanical SC Engineering GA BE9IW UT WOS:000377638900026 ER PT B AU Som, S Wang, Z Pei, Y Senecal, PK Pomraning, E AF Som, S. Wang, Z. Pei, Y. Senecal, P. K. Pomraning, E. GP ASME TI LES OF VAPORIZING GASOLINE SPRAYS CONSIDERING MULTI-INJECTION AVERAGING AND GRID-CONVERGENT MESH RESOLUTION SO PROCEEDINGS OF THE ASME INTERNAL COMBUSTION ENGINE DIVISION FALL TECHNICAL CONFERENCE, 2015, VOL 2 LA English DT Proceedings Paper CT ASME Internal Combustion Engine Division Fall Technical Conference CY NOV 08-11, 2015 CL Houston, TX SP ASME, Internal Combust Engine Div ID LARGE-EDDY SIMULATION; COMBUSTION; ENGINES AB A state-of-the-art spray modeling methodology, recently presented by Senecal et al. [1,2,3], is applied to Large Eddy Simulations (LES) of vaporizing gasoline sprays. Simulations of non-combusting Spray G (gasoline fuel) from the Engine Combustion Network are performed. Adaptive mesh refinement (AMR) with cell sizes from 0.09 mm to 0.5 mm are utilized to demonstrate grid convergence of the dynamic structure LES model for the gasoline sprays. Grid settings are recommended to optimize the accuracy/runtime tradeoff for LES-based spray simulations at different injection pressure conditions typically encountered in gasoline direct injection (GDI) applications. Twenty different realizations are simulated by changing the random number seed used in the spray sub-models. It is shown that for global quantities such as spray penetration, comparing a single LES simulation to experimental data is reasonable. Through a detailed analysis using the relevance index (RI) criteria, recommendations are made regarding the minimum number of LES realizations required for accurate prediction of the gasoline sprays. C1 [Som, S.; Wang, Z.; Pei, Y.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Senecal, P. K.; Pomraning, E.] Convergent Sci Inc, Madison, WI USA. RP Som, S (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. NR 31 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5728-1 PY 2016 AR V002T06A002-1 PG 11 WC Engineering, Mechanical SC Engineering GA BE9IW UT WOS:000377638900018 ER PT J AU Milam, SN Stansberry, JA Sonneborn, G Thomas, C AF Milam, Stefanie N. Stansberry, John A. Sonneborn, George Thomas, Cristina TI The James Webb Space Telescope's Plan for Operations and Instrument Capabilities for Observations in the Solar System SO PUBLICATIONS OF THE ASTRONOMICAL SOCIETY OF THE PACIFIC LA English DT Article DE infrared: planetary systems; Kuiper belt: general; planets and satellites: general; techniques: imaging spectroscopy; telescopes AB The James Webb Space Telescope (JWST) is optimized for observations in the near-and mid-infrared and will provide essential observations for targets that cannot be conducted from the ground or other missions during its lifetime. The state-of-the-art science instruments, along with the telescope's moving target tracking, will enable the infrared study, with unprecedented detail, for nearly every object (Mars and beyond) in the Solar System. The goals of this special issue are to stimulate discussion and encourage participation in JWST planning among members of the planetary science community. Key science goals for various targets, observing capabilities for JWST, and highlights for the complementary nature with other missions/observatories are described in this paper. C1 [Milam, Stefanie N.; Sonneborn, George; Thomas, Cristina] NASA, Goddard Space Flight Ctr, 8800 Greenbelt Rd, Greenbelt, MD 20771 USA. [Stansberry, John A.] Space Telescope Sci Inst, 3700 San Martin Dr, Baltimore, MD 21218 USA. [Thomas, Cristina] Oak Ridge Associated Univ, NASA, Postdoctoral Program, Oak Ridge, TN 37831 USA. [Thomas, Cristina] Planetary Sci Inst, 1700 East Ft Lowell,Suite 106, Tucson, AZ 85719 USA. RP Milam, SN (reprint author), NASA, Goddard Space Flight Ctr, 8800 Greenbelt Rd, Greenbelt, MD 20771 USA. EM stefanie.n.milam@nasa.gov; jstans@stsci.edu; george.sonneborn-1@nasa.gov; cristina.a.thomas@nasa.gov NR 22 TC 2 Z9 2 U1 2 U2 2 PU UNIV CHICAGO PRESS PI CHICAGO PA 1427 E 60TH ST, CHICAGO, IL 60637-2954 USA SN 0004-6280 EI 1538-3873 J9 PUBL ASTRON SOC PAC JI Publ. Astron. Soc. Pac. PD JAN PY 2016 VL 128 IS 959 AR 018001 DI 10.1088/1538-3873/128/959/018001 PG 7 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA DO1JL UT WOS:000377534200002 ER PT J AU Rivkin, AS Marchis, F Stansberry, JA Takir, D Thomas, C AF Rivkin, Andrew S. Marchis, Franck Stansberry, John A. Takir, Driss Thomas, Cristina CA JWST Asteroids Focus Grp TI Asteroids and the James Webb Space Telescope SO PUBLICATIONS OF THE ASTRONOMICAL SOCIETY OF THE PACIFIC LA English DT Article DE minor planets, asteroids: general ID TROJAN ASTEROIDS; 2 PALLAS; 4 VESTA; BELT; IMAGES; ORIGIN; SHAPE AB The James Webb Space Telescope (JWST) provides the opportunity for ground-breaking observations of asteroids. It covers wavelength regions that are unavailable from the ground and does so with unprecedented sensitivity. The main belt and Trojan asteroids are all observable at some point in the JWST lifetime. We present an overview of the capabilities for JWST and how they apply to the asteroids as well as some short science cases that take advantage of these capabilities. C1 [Rivkin, Andrew S.] Johns Hopkins Univ, Appl Phys Lab, 11101 Johns Hopkins Rd, Laurel, MD 20723 USA. [Marchis, Franck] SETI Inst, 189 Bernardo Ave, Mountain View, CA 94043 USA. [Stansberry, John A.] Space Telescope Sci Inst, 3700 San Martin Dr, Baltimore, MD 21218 USA. [Takir, Driss] US Geol Survey, Astrogeol Sci Ctr, 2255 N Gemini Dr, Flagstaff, AZ 86001 USA. [Thomas, Cristina] NASA, Goddard Space Flight Ctr, 8800 Greenbelt Rd, Greenbelt, MD 20771 USA. [Thomas, Cristina] Oak Ridge Associated Univ, NASA, Postdoctoral Program, POB 117,MS 36, Oak Ridge, TN 37831 USA. [Thomas, Cristina] Planetary Sci Inst, 1700 East Ft Lowell,Suite 106, Tucson, AZ 85719 USA. RP Rivkin, AS (reprint author), Johns Hopkins Univ, Appl Phys Lab, 11101 Johns Hopkins Rd, Laurel, MD 20723 USA. EM andy.rivkin@jhuapl.edu; fmarchis@seti.org; jstans@stsci.edu; dtakir@usgs.gov; cristina.a.thomas@nasa.gov FU NASA Planetary Astronomy Grant [NNX14AJ39G]; NSF Planetary Astronomy Award [1313144] FX A.S.R. would like to acknowledge support from NASA Planetary Astronomy Grant NNX14AJ39G and NSF Planetary Astronomy Award 1313144. The authors would like to thank members of the JWST Project at NASA Goddard and staff members at STScI for information and review of this manuscript. NR 23 TC 3 Z9 3 U1 0 U2 7 PU UNIV CHICAGO PRESS PI CHICAGO PA 1427 E 60TH ST, CHICAGO, IL 60637-2954 USA SN 0004-6280 EI 1538-3873 J9 PUBL ASTRON SOC PAC JI Publ. Astron. Soc. Pac. PD JAN PY 2016 VL 128 IS 959 AR 018003 DI 10.1088/1538-3873/128/959/018003 PG 6 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA DO1JL UT WOS:000377534200004 ER PT J AU Thomas, CA Abell, P Castillo-Rogez, J Moskovitz, N Mueller, M Reddy, V Rivkin, A Ryan, E Stansberry, J AF Thomas, Cristina A. Abell, Paul Castillo-Rogez, Julie Moskovitz, Nicholas Mueller, Michael Reddy, Vishnu Rivkin, Andrew Ryan, Erin Stansberry, John TI Observing Near-Earth Objects with the James Webb Space Telescope SO PUBLICATIONS OF THE ASTRONOMICAL SOCIETY OF THE PACIFIC LA English DT Article DE minor planets, asteroids: general; telescopes ID ASTEROIDS; ALBEDO AB The James Webb Space Telescope (JWST) has the potential to enhance our understanding of near-Earth objects (NEOs). We present results of investigations into the observability of NEOs given the nominal observing requirements of JWST on elongation (85 degrees-135 degrees) and non-sidereal rates (<30 mas s(-1)). We find that approximately 75% of NEOs can be observed in a given year. However, observers will need to wait for appropriate observing windows. We find that JWST can easily execute photometric observations of meter-sized NEOs that will enhance our understanding of the small NEO population. C1 [Thomas, Cristina A.; Ryan, Erin] NASA, Goddard Space Flight Ctr, 8800 Greenbelt Rd, Greenbelt, MD 20771 USA. [Thomas, Cristina A.] Oak Ridge Associated Univ, NASA, Postdoctoral Program, Oak Ridge, TN 37381 USA. [Thomas, Cristina A.; Reddy, Vishnu] Planetary Sci Inst, 1700 East Ft Lowell,Suite 106, Tucson, AZ 85719 USA. [Abell, Paul] NASA, Lyndon B Johnson Space Ctr, 2101 NASA Pkwy, Houston, TX 77058 USA. [Castillo-Rogez, Julie] Jet Prop Lab, 4800 Oak Grove Dr, Pasadena, CA 91011 USA. [Moskovitz, Nicholas] Lowell Observ, 1400 W Mars Hill Rd, Flagstaff, AZ 86011 USA. [Mueller, Michael] Univ Groningen, Kapteyn Astron Inst, Postbus 800, NL-9700 AV Groningen, Netherlands. [Mueller, Michael] SRON, Netherlands Inst Space Res, Astrophys Res Grp, Postbus 800, NL-9700 AV Groningen, Netherlands. [Rivkin, Andrew] Johns Hopkins Univ, Appl Phys Lab, 11100 Johns Hopkins Rd, Laurel, MD 20723 USA. [Ryan, Erin] Univ Maryland, Dept Astron, College Pk, MD 20742 USA. [Stansberry, John] Space Telescope Sci Inst, 3700 San Martin Dr, Baltimore, MD 21218 USA. RP Thomas, CA (reprint author), NASA, Goddard Space Flight Ctr, 8800 Greenbelt Rd, Greenbelt, MD 20771 USA.; Thomas, CA (reprint author), Oak Ridge Associated Univ, NASA, Postdoctoral Program, Oak Ridge, TN 37381 USA.; Thomas, CA (reprint author), Planetary Sci Inst, 1700 East Ft Lowell,Suite 106, Tucson, AZ 85719 USA. EM cristina.a.thomas@nasa.gov OI Mueller, Michael/0000-0003-3217-5385 FU NASA FX C.A. Thomas was supported by an appointment to the NASA Postdoctoral Program at Goddard Space Flight Center, administrated by Oak Ridge Associated Universities through a contract with NASA. The authors would like to thank the JWST project for their technical support and advice in support of this manuscript. NR 21 TC 3 Z9 3 U1 0 U2 0 PU UNIV CHICAGO PRESS PI CHICAGO PA 1427 E 60TH ST, CHICAGO, IL 60637-2954 USA SN 0004-6280 EI 1538-3873 J9 PUBL ASTRON SOC PAC JI Publ. Astron. Soc. Pac. PD JAN PY 2016 VL 128 IS 959 AR 018002 DI 10.1088/1538-3873/128/959/018002 PG 6 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA DO1JL UT WOS:000377534200003 ER PT J AU Yang, Y Liao, JJ Li, YF Cao, XK Li, N Wang, CZ Lin, SW AF Yang, Yue Liao, Jianjun Li, Yanfang Cao, Xiankun Li, Na Wang, Caizhuang Lin, Shiwei TI Electrochemically self-doped hierarchical TiO2 nanotube arrays for enhanced visible-light photoelectrochemical performance: an experimental and computational study SO RSC ADVANCES LA English DT Article ID WATER-SPLITTING PERFORMANCE; PHOTO-ASSISTED DEPOSITION; PHOTOCATALYTIC ACTIVITY; OXYGEN VACANCY; 001 FACETS; TITANIUM; FABRICATION; FILMS; TI3+; PHOTOANODES AB A two-step electrochemical anodization method was used to prepare typical hierarchical top-ring/bottomtube TiO2 nanotube arrays (TNTAs). Ti3+ self-doping into TiO2 was achieved via electrochemical reduction at different negative potentials in the range from -1.0 V to -1.6 V. Compared with the pristine TNTAs, the TNTAs reduced at -1.4 V presented a dramatically enhanced photoelectrochemical performance, which showed a 2.4 times enhancement in photocurrent density under simulated AM 1.5G illumination and 2.3 times increase in visible-light photocurrent density. Approximately 100% improvement in photoelectrochemical catalytic efficiency was obtained in a phenol degradation experiment. First-principles calculations demonstrated that the new states induced by Ti3+ self-doping might act as a shallow donor level to promote the separation of photogenerated electron-hole pairs. Moreover, the light absorption improved by the hierarchical nanostructure and the excellent electron conductivity induced by Ti3+ doping also account for the enhancement in the photoelectrochemical performance. These results suggest a reasonable design of photoelectrodes for efficient photoelectrochemical applications in the future. C1 [Yang, Yue; Liao, Jianjun; Li, Yanfang; Cao, Xiankun; Li, Na; Lin, Shiwei] Hainan Univ, Coll Mat & Chem Engn, Key Lab, Minist Educ Adv Mat Trop Isl Resources, Haikou 570228, Peoples R China. [Wang, Caizhuang] Iowa State Univ, Dept Phys & Astron, US DOE, Ames Lab, Ames, IA 50011 USA. RP Lin, SW (reprint author), Hainan Univ, Coll Mat & Chem Engn, Key Lab, Minist Educ Adv Mat Trop Isl Resources, Haikou 570228, Peoples R China. EM linsw@hainu.edu.cn FU National Natural Science Foundation of China [51462008]; National High Technology Research and Development Program of China (863 Program) [2015AA034103]; Hainan Natural Science Foundation [20156220]; Tianjin University-Hainan University Collaborative Innovation Fund Project; training program of outstanding dissertation for graduates in Hainan University; innovation research project for graduates in universities of Hainan Province FX This study was financially supported by the National Natural Science Foundation of China (51462008), the National High Technology Research and Development Program of China (863 Program, Grant No. 2015AA034103), the Hainan Natural Science Foundation (20156220), the Tianjin University-Hainan University Collaborative Innovation Fund Project, the training program of outstanding dissertation for graduates in Hainan University, and the innovation research project for graduates in universities of Hainan Province. NR 54 TC 1 Z9 1 U1 7 U2 17 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 2016 VL 6 IS 52 BP 46871 EP 46878 DI 10.1039/c6ra05805a PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA DN7KP UT WOS:000377254800090 ER PT J AU Klinkova, A Ahmed, A Choueiri, RM Guest, JR Kumacheva, E AF Klinkova, Anna Ahmed, Aftab Choueiri, Rachelle M. Guest, Jeffery R. Kumacheva, Eugenia TI Toward rational design of palladium nanoparticles with plasmonically enhanced catalytic performance SO RSC ADVANCES LA English DT Article ID VISIBLE-LIGHT; METAL NANOPARTICLES; NANOCRYSTALS; SHAPE; PHOTOCATALYSIS; NANOSTRUCTURES; IRRADIATION; OXIDATION; NANOCUBES; CARRIERS AB Palladium is a plasmonic metal, however plasmonically mediated enhancement of catalytic performance of Pd nanoparticles is under-explored. We report plasmonically mediated enhancement of catalytic performance of Pd-based nanoparticles with different shapes and internal structure. We found that Pd-only nanoparticles with geometry promoting plasmonic light concentration show stronger effect on light-induced catalytic performance than hybrid Pd-based nanoparticles with a 'canonic' plasmonic metal (Au) core. Our findings pave the way for the design, synthesis and fabrication of Pd nanocatalysts with enhanced performance under visible light illumination. C1 [Klinkova, Anna; Choueiri, Rachelle M.; Kumacheva, Eugenia] Univ Toronto, Dept Chem, Toronto, ON M5S 3H6, Canada. [Ahmed, Aftab; Guest, Jeffery R.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Klinkova, A; Kumacheva, E (reprint author), Univ Toronto, Dept Chem, Toronto, ON M5S 3H6, Canada. EM aklinkov@chem.utoronto.ca; ekumache@chem.utoronto.ca RI Guest, Jeffrey/B-2715-2009 OI Guest, Jeffrey/0000-0002-9756-8801 FU Connaught fund; Natural Sciences and Engineering Research Council of Canada; U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Ontario Trillium Scholarship FX A. K. thanks I. Gourevich and N. Coombs for help with SEM imaging and EDX. A. K., R. M. C. and E. K. thank Connaught fund for financial support of this work. A. K. acknowledges Ontario Trillium Scholarship, R. M. C. acknowledges Natural Sciences and Engineering Research Council of Canada for a PGS-D scholarship. J. R. G. thanks Yugang Sun for 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 31 TC 0 Z9 0 U1 6 U2 11 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 2016 VL 6 IS 53 BP 47907 EP 47911 DI 10.1039/c5ra25571f PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA DN7KE UT WOS:000377253400083 ER PT J AU Aiken, AC McMeeking, GR Levin, EJT Dubey, MK DeMott, PJ Kreidenweis, SM AF Aiken, Allison C. McMeeking, Gavin R. Levin, Ezra J. T. Dubey, Manvendra K. DeMott, Paul J. Kreidenweis, Sonia M. TI Quantification of online removal of refractory black carbon using laser-induced incandescence in the single particle soot photometer SO AEROSOL SCIENCE AND TECHNOLOGY LA English DT Article ID LIGHT-ABSORPTION; MIXING STATE; PHOTOACOUSTIC SPECTROMETER; INTEGRATING NEPHELOMETER; CCN ACTIVATION; DIAMETER RANGE; AEROSOLS; CALIBRATION; RECOMMENDATIONS; VAPORIZATION AB Refractory black carbon (rBC) is an aerosol that has important impacts on climate and human health. rBC is often mixed with other species, making it difficult to isolate and quantify its important effects on physical and optical properties of ambient aerosol. To solve this measurement challenge, a new method to remove rBC was developed using laser-induced incandescence (LII) by Levin et al. in 2014. Application of the method with the Single Particle Soot Photometer (SP2) is used to determine the effects of rBC on ice nucleating particles (INP). Here, we quantify the efficacy of the method in the laboratory using the rBC surrogate Aquadag. Polydisperse and mobility-selected samples (100-500 nm diameter, 0.44-36.05 fg), are quantified by a second SP2. Removal rates are reported by mass and number. For the mobility-selected samples, the average percentages removed by mass and number of the original size are 88.9 +/- 18.6% and 87.3 +/- 21.9%, respectively. Removal of Aquadag is efficient for particles > 100 nm mass-equivalent diameter (d(me)), enabling application for microphysical studies. However, the removal of particles <= 100 nm d(me) is less efficient. Absorption and scattering measurements are reported to assess its use to isolate brown carbon (BrC) absorption. Scattering removal rates for the mobility-selected samples are >90% on average, yet absorption rates are 53% on average across all wavelengths. Therefore, application to isolate effects of microphysical properties determined by larger sizes is promising, but will be challenging for optical properties. The results reported also have implications for other instruments employing internal LII, e.g., the Soot Particle Aerosol Mass Spectrometer (SP-AMS). C1 [Aiken, Allison C.; Dubey, Manvendra K.] Los Alamos Natl Lab, Earth Syst Observat, Earth & Environm Sci, Los Alamos, NM 87545 USA. [McMeeking, Gavin R.; Levin, Ezra J. T.; DeMott, Paul J.; Kreidenweis, Sonia M.] Colorado State Univ, Dept Atmospher Sci, Ft Collins, CO 80523 USA. [McMeeking, Gavin R.] Handix Sci, Boulder, CO USA. RP Aiken, AC (reprint author), Los Alamos Natl Lab, Earth Syst Observat EES 14, Earth & Environm Sci, POB 1663,MS J535, Los Alamos, NM 87545 USA. EM aikenac@lanl.gov RI Levin, Ezra/F-5809-2010; Dubey, Manvendra/E-3949-2010; DeMott, Paul/C-4389-2011; Aiken, Allison/B-9659-2009; Kreidenweis, Sonia/E-5993-2011 OI Dubey, Manvendra/0000-0002-3492-790X; DeMott, Paul/0000-0002-3719-1889; Aiken, Allison/0000-0001-5749-7626; Kreidenweis, Sonia/0000-0002-2561-2914 FU LANL LDRD Director's Postdoctoral Fellowship; DOE ASR [F265]; NASA Earth Science Division [NNX12AH17G]; DOE FX This work was supported by LANL LDRD Director's Postdoctoral Fellowship (Allison C. Aiken), DOE ASR grant F265 (Manvendra K. Dubey), and NASA Earth Science Division award NNX12AH17G (Paul J. DeMott; CSU). Although this work was funded by the DOE, it has not been subject to formal review and thus no official endorsement should be inferred. NR 56 TC 1 Z9 1 U1 7 U2 11 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 0278-6826 EI 1521-7388 J9 AEROSOL SCI TECH JI Aerosol Sci. Technol. PY 2016 VL 50 IS 7 BP 679 EP 692 DI 10.1080/02786826.2016.1173647 PG 14 WC Engineering, Chemical; Engineering, Mechanical; Environmental Sciences; Meteorology & Atmospheric Sciences SC Engineering; Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA DN6WC UT WOS:000377216200004 ER PT S AU Ellis, JT Miller, CD AF Ellis, Joshua T. Miller, Charles D. BE Bux, F Chisti, Y TI Fuel Alcohols from Microalgae SO ALGAE BIOTECHNOLOGY: PRODUCTS AND PROCESSES SE Green Energy and Technology LA English DT Article; Book Chapter DE Microalgae; Acetone; Fuel alcohols; Bioethanol; Biobutanol ID BUTANOL-ETHANOL ABE; CLOSTRIDIUM-ACETOBUTYLICUM; ANAEROBIC FERMENTATION; BIOETHANOL PRODUCTION; BIOFUELS PRODUCTION; GREEN-ALGA; BIOMASS; ACETONE; ACCUMULATION; BIODIESEL AB Biosolvents such as acetone, butanol and ethanol are attractive biofuels which can reduce our dependence on fossil energy. Butanol is of particular interest as it can directly replace gasoline and be distributed using the current fuel infrastructure. Fuel alcohols are produced by fermentation of sugars obtained from starch. Starch and sugar feedstock for producing alcohols are currently obtained from crop plants. Microalgae are primitive plants that can accumulate large quantities of starch under suitable conditions. Use of algae as a source of starch for producing fuels overcomes many of the limitations associated with the conventional sources of starch. This chapter is focused on production of fuel alcohols from microalgae via the starch route. C1 [Ellis, Joshua T.] Pacific NW Natl Lab, Energy & Environm Directorate, 902 Battelle Blvd,MSIN K3-62,POB 999, Richland, WA 99352 USA. [Miller, Charles D.] Utah State Univ, Dept Biol Engn, 4105 Old Main Hill, Logan, UT 84322 USA. RP Miller, CD (reprint author), Utah State Univ, Dept Biol Engn, 4105 Old Main Hill, Logan, UT 84322 USA. EM charles.miller@usu.edu NR 61 TC 0 Z9 0 U1 3 U2 3 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 1865-3529 BN 978-3-319-12334-9; 978-3-319-12333-2 J9 GREEN ENERGY TECHNOL PY 2016 BP 143 EP 154 DI 10.1007/978-3-319-12334-9_8 D2 10.1007/978-3-319-12334-9 PG 12 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA BE8KX UT WOS:000376532800008 ER PT S AU Dubini, A Gonzalez-Ballester, D AF Dubini, Alexandra Gonzalez-Ballester, David BE Bux, F Chisti, Y TI Biohydrogen from Microalgae SO ALGAE BIOTECHNOLOGY: PRODUCTS AND PROCESSES SE Green Energy and Technology LA English DT Article; Book Chapter DE Microalgae; Photohydrogen productivity; Chlamydomonas; Biophotolysis ID DEPRIVED CHLAMYDOMONAS-REINHARDTII; PHOTOSYNTHETIC ELECTRON-TRANSPORT; PYRUVATE FERREDOXIN OXIDOREDUCTASE; PHOTOBIOLOGICAL H-2 PRODUCTION; HYDROGEN-PRODUCTION PROCESSES; SYSTEMS BIOLOGY APPROACH; GREEN-ALGA; PHOTOSYSTEM-II; FERMENTATIVE METABOLISM; LIGHT-INTENSITY AB This chapter provides an overview of the current state of knowledge of the mechanisms involved in biohydrogen production from microalgae. The known limitations linked to photohydrogen productivity are addressed. Particular attention is given to physiological and molecular strategies to sustain and improve hydrogen production. The impact of different nutrient stresses and the effect of carbon supply on hydrogen production are discussed. The genetic and metabolic engineering approaches for increasing hydrogen production are outlined. C1 [Dubini, Alexandra] Natl Renewable Energy Lab, Biosci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Gonzalez-Ballester, David] Univ Cordoba, Fac Ciencias, Dept Bioquim & Biol Mol, Campus Rabanales,Edif Severo Ochoa, Cordoba 14071, Spain. RP Dubini, A (reprint author), Natl Renewable Energy Lab, Biosci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM alexandradubini@gmail.com NR 147 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 1865-3529 BN 978-3-319-12334-9; 978-3-319-12333-2 J9 GREEN ENERGY TECHNOL PY 2016 BP 165 EP 193 DI 10.1007/978-3-319-12334-9_10 D2 10.1007/978-3-319-12334-9 PG 29 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA BE8KX UT WOS:000376532800010 ER PT S AU Kostko, O Bandyopadhyay, B Ahmed, M AF Kostko, Oleg Bandyopadhyay, Biswajit Ahmed, Musahid BE Johnson, MA Martinez, TJ TI Vacuum Ultraviolet Photoionization of Complex Chemical Systems SO ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 SE Annual Review of Physical Chemistry LA English DT Review; Book Chapter DE mass spectrometry; synchrotron; hydrogen bonds; combustion; proton transfer; laser ablation; thermochemistry; electronic structure ID CRIEGEE INTERMEDIATE CH2OO; LOW-TEMPERATURE OXIDATION; POTENTIAL-ENERGY SURFACE; GAS-PHASE KINETICS; VUV PHOTOIONIZATION; MASS-SPECTROMETRY; SYNCHROTRON-RADIATION; IONIZATION ENERGIES; WATER CLUSTERS; COMBUSTION CHEMISTRY AB Tunable vacuum ultraviolet (VUV) radiation coupled to mass spectrometry is applied to the study of complex chemical systems. The identification of novel reactive intermediates and radicals is revealed in flame, pulsed photolysis, and pyrolysis reactors, leading to the elucidation of spectroscopy, reaction mechanisms, and kinetics. Mass-resolved threshold photoelectron photoion coincidence measurements provide unprecedented access to vibrationally resolved spectra of free radicals present in high-temperature reactors. Photoionization measurements in water clusters, nucleic acid base dimers, and their complexes with water provide signatures of proton transfer in hydrogen-bonded and p-stacked systems. Experimental and theoretical methods to track ion-molecule reactions and fragmentation pathways in intermolecular and intramolecular hydrogen-bonded systems in sugars and alcohols are described. Photoionization of laser-ablated molecules, clusters, and their reaction products inform thermodynamics and spectroscopy that are relevant to astrochemistry and catalysis. New directions in coupling VUV radiation to interrogate complex chemical systems are discussed. C1 [Kostko, Oleg; Bandyopadhyay, Biswajit; Ahmed, Musahid] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Ahmed, M (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM mahmed@lbl.gov RI Ahmed, Musahid/A-8733-2009 NR 136 TC 0 Z9 0 U1 25 U2 53 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 0066-426X BN 978-0-8243-1067-7 J9 ANNU REV PHYS CHEM JI Annu. Rev. Phys. Chem. PY 2016 VL 67 BP 19 EP 40 DI 10.1146/annurev-physchem-040215-112553 PG 22 WC Chemistry, Physical SC Chemistry GA BE8UL UT WOS:000377036600002 PM 26980311 ER PT S AU Ramasesha, K Leone, SR Neumark, DM AF Ramasesha, Krupa Leone, Stephen R. Neumark, Daniel M. BE Johnson, MA Martinez, TJ TI Real-Time Probing of Electron Dynamics Using Attosecond Time-Resolved Spectroscopy SO ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 SE Annual Review of Physical Chemistry LA English DT Review; Book Chapter DE ultrafast spectroscopy; electron dynamics; high harmonic generation; transient absorption; photoelectron spectroscopy ID ULTRAFAST CHARGE MIGRATION; HIGH-HARMONIC-GENERATION; SITE-SELECTIVE REACTIVITY; WAVE-PACKET; TRANSIENT ABSORPTION; VALENCE IONIZATION; NONLINEAR OPTICS; PEPTIDE CATIONS; GAS-PHASE; PULSES AB Attosecond science has paved the way for direct probing of electron dynamics in gases and solids. This review provides an overview of recent attosecond measurements, focusing on the wealth of knowledge obtained by the application of isolated attosecond pulses in studying dynamics in gases and solid-state systems. Attosecond photoelectron and photoion measurements in atoms reveal strong-field tunneling ionization and a delay in the photoemission from different electronic states. These measurements applied to molecules have shed light on ultrafast intramolecular charge migration. Similar approaches are used to understand photoemission processes from core and delocalized electronic states in metal surfaces. Attosecond transient absorption spectroscopy is used to follow the real-time motion of valence electrons and to measure the lifetimes of autoionizing channels in atoms. In solids, it provides the first measurements of bulk electron dynamics, revealing important phenomena such as the timescales governing the switching from an insulator to a metallic state and carrier-carrier interactions. C1 [Ramasesha, Krupa; Leone, Stephen R.; Neumark, Daniel M.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Ramasesha, Krupa] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA. [Leone, Stephen R.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Leone, Stephen R.; Neumark, Daniel M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Neumark, DM (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Neumark, DM (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM dneumark@berkeley.edu RI Neumark, Daniel/B-9551-2009 OI Neumark, Daniel/0000-0002-3762-9473 NR 142 TC 8 Z9 8 U1 28 U2 55 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 0066-426X BN 978-0-8243-1067-7 J9 ANNU REV PHYS CHEM JI Annu. Rev. Phys. Chem. PY 2016 VL 67 BP 41 EP 63 DI 10.1146/annurev-physchem-040215-112025 PG 23 WC Chemistry, Physical SC Chemistry GA BE8UL UT WOS:000377036600003 PM 26980312 ER PT S AU Kronik, L Neaton, JB AF Kronik, Leeor Neaton, Jeffrey B. BE Johnson, MA Martinez, TJ TI Excited-State Properties of Molecular Solids from First Principles SO ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 SE Annual Review of Physical Chemistry LA English DT Review; Book Chapter DE molecular solids; excited states; many-body perturbation theory; density functional theory ID DENSITY-FUNCTIONAL THEORY; ELECTRON-HOLE EXCITATIONS; QUASI-PARTICLE ENERGIES; SHAM ORBITAL ENERGIES; AB-INITIO CALCULATION; SPACE-TIME METHOD; OPTICAL-SPECTRA; ORGANIC-SOLIDS; DERIVATIVE DISCONTINUITIES; CONFIGURATION-INTERACTION AB Molecular solids have attracted attention recently in the context of organic (opto)electronics. These materials exhibit unique charge carrier generation and transport phenomena that are distinct from those of conventional semiconductors. Understanding these phenomena is fundamental to optoelectronics and requires a detailed description of the excited-state properties of molecular solids. Recent advances in many-body perturbation theory (MBPT) and density functional theory (DFT) have made such description possible and have revealed many surprising electronic and optical properties of molecular crystals. Here, we review this progress. We summarize the salient aspects of MBPT and DFT as well as various properties that can be described by these methods. These properties include the fundamental gap and its renormalization, hybridization and band dispersion, singlet and triplet excitations, optical spectra, and excitonic properties. For each, we present concrete examples, a comparison to experiments, and a critical discussion. C1 [Kronik, Leeor] Weizmann Inst Sci, Dept Mat & Interfaces, IL-76100 Rehovot, Israel. [Neaton, Jeffrey B.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Neaton, Jeffrey B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Neaton, Jeffrey B.] Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. RP Kronik, L (reprint author), Weizmann Inst Sci, Dept Mat & Interfaces, IL-76100 Rehovot, Israel. EM leeor.kronik@weizmann.ac.il; jbneaton@berkeley.edu NR 158 TC 4 Z9 4 U1 19 U2 37 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 0066-426X BN 978-0-8243-1067-7 J9 ANNU REV PHYS CHEM JI Annu. Rev. Phys. Chem. PY 2016 VL 67 BP 587 EP 616 DI 10.1146/annurev-physchem-040214-121351 PG 30 WC Chemistry, Physical SC Chemistry GA BE8UL UT WOS:000377036600025 PM 27090844 ER PT S AU Liao, HG Zheng, HM AF Liao, Hong-Gang Zheng, Haimei BE Johnson, MA Martinez, TJ TI Liquid Cell Transmission Electron Microscopy SO ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 SE Annual Review of Physical Chemistry LA English DT Review; Book Chapter DE liquid cell TEM; environmental TEM; materials transformation; solid-liquid interfaces; biological imaging; electron beam effects ID IN-SITU OBSERVATION; BEAM-INDUCED DEPOSITION; X-RAY-SCATTERING; GOLD NANOPARTICLES; WET-CELL; NANOCRYSTAL GROWTH; ELECTROCHEMICAL LITHIATION; MORPHOLOGICAL EVOLUTION; BISMUTH NANOPARTICLES; METAL NANOPARTICLES AB Liquid cell transmission electron microscopy (TEM) has attracted significant interest in recent years. With nanofabricated liquid cells, it has been possible to image through liquids using TEM with subnanometer resolution, and many previously unseen materials dynamics have been revealed. Liquid cell TEM has been applied to many areas of research, ranging from chemistry to physics, materials science, and biology. So far, topics of study include nanoparticle growth and assembly, electrochemical deposition and lithiation for batteries, tracking and manipulation of nanoparticles, catalysis, and imaging of biological materials. In this article, we first review the development of liquid cell TEM and then highlight progress in various areas of research. In the study of nanoparticle growth, the electron beam can serve both as the illumination source for imaging and as the input energy for reactions. However, many other research topics require the control of electron beam effects to minimize electron beam damage. We discuss efforts to understand electron beam-liquid matter interactions. Finally, we provide a perspective on future challenges and opportunities in liquid cell TEM. C1 [Liao, Hong-Gang; Zheng, Haimei] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Zheng, Haimei] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Liao, HG (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM hmzheng@lbl.gov NR 150 TC 0 Z9 0 U1 46 U2 83 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 0066-426X BN 978-0-8243-1067-7 J9 ANNU REV PHYS CHEM JI Annu. Rev. Phys. Chem. PY 2016 VL 67 BP 719 EP + DI 10.1146/annurev-physchem-040215-112501 PG 32 WC Chemistry, Physical SC Chemistry GA BE8UL UT WOS:000377036600030 PM 27215823 ER PT J AU Martin, ST Artaxo, P Machado, LAT Manzi, AO Souza, RAF Schumacher, C Wang, J Andreae, MO Barbosa, HMJ Fan, J Fisch, G Goldstein, AH Guenther, A Jimenez, JL Poschl, U Dias, MAS Smith, JN Wendisch, M AF Martin, S. T. Artaxo, P. Machado, L. A. T. Manzi, A. O. Souza, R. A. F. Schumacher, C. Wang, J. Andreae, M. O. Barbosa, H. M. J. Fan, J. Fisch, G. Goldstein, A. H. Guenther, A. Jimenez, J. L. Poeschl, U. Dias, M. A. Silva Smith, J. N. Wendisch, M. TI Introduction: Observations and Modeling of the Green Ocean Amazon (GoAmazon2014/5) SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID MANAUS CITY; AEROSOL; PRECIPITATION; CLOUDS; SENSITIVITY; BASIN; RAIN; INTENSIFICATION; ACTIVATION; DISPERSION AB The Observations and Modeling of the Green Ocean Amazon (GoAmazon2014/5) Experiment was carried out in the environs of Manaus, Brazil, in the central region of the Amazon basin for 2 years from 1 January 2014 through 31 December 2015. The experiment focused on the complex interactions among vegetation, atmospheric chemistry, and aerosol production on the one hand and their connections to aerosols, clouds, and precipitation on the other. The objective was to understand and quantify these linked processes, first under natural conditions to obtain a baseline and second when altered by the effects of human activities. To this end, the pollution plume from the Manaus metropolis, superimposed on the background conditions of the central Amazon basin, served as a natural laboratory. The present paper, as the introduction to the special issue of GoAmazon2014/5, presents the context and motivation of the GoAmazon2014/5 Experiment. The nine research sites, including the characteristics and instrumentation of each site, are presented. The sites range from time point zero (T0) upwind of the pollution, to T1 in the midst of the pollution, to T2 just downwind of the pollution, to T3 furthest downwind of the pollution (70aEuro-km). In addition to the ground sites, a low-altitude G-159 Gulfstream I (G-1) observed the atmospheric boundary layer and low clouds, and a high-altitude Gulfstream G550 (HALO) operated in the free troposphere. During the 2-year experiment, two Intensive Operating Periods (IOP1 and IOP2) also took place that included additional specialized research instrumentation at the ground sites as well as flights of the two aircraft. GoAmazon2014/5 IOP1 was carried out from 1 February to 31 March 2014 in the wet season. GoAmazon2014/5 IOP2 was conducted from 15 August to 15 October 2014 in the dry season. The G-1 aircraft flew during both IOP1 and IOP2, and the HALO aircraft flew during IOP2. In the context of the Amazon basin, the two IOPs also correspond to the clean and biomass burning seasons, respectively. The Manaus plume is present year-round, and it is transported by prevailing northeasterly and easterly winds in the wet and dry seasons, respectively. This introduction also organizes information relevant to many papers in the special issue. Information is provided on the vehicle fleet, power plants, and industrial activities of Manaus. The mesoscale and synoptic meteorologies relevant to the two IOPs are presented. Regional and long-range transport of emissions during the two IOPs is discussed based on satellite observations across South America and Africa. Fire locations throughout the airshed are detailed. In conjunction with the context and motivation of GoAmazon2014/5 as presented in this introduction, research articles including thematic overview articles are anticipated in this special issue to describe the detailed results and findings of the GoAmazon2014/5 Experiment. C1 [Martin, S. T.] Harvard Univ, Cambridge, MA 02138 USA. [Artaxo, P.; Barbosa, H. M. J.; Dias, M. A. Silva] Univ Sao Paulo, Sao Paulo, Brazil. [Machado, L. A. T.] Natl Inst Space Res, Sao Jose Dos Campos, Brazil. [Manzi, A. O.] Natl Inst Amazonian Res, Manaus, Amazonas, Brazil. [Souza, R. A. F.] Amazonas State Univ, Manaus, Amazonas, Brazil. [Schumacher, C.] Texas A&M Univ, College Stn, TX USA. [Wang, J.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Andreae, M. O.; Poeschl, U.] Max Planck Inst Chem, Dept Biogeochem, Mainz, Germany. [Andreae, M. O.; Poeschl, U.] Max Planck Inst Chem, Dept Multiphase Chem, Mainz, Germany. [Fan, J.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Fisch, G.] Aeronaut & Space Inst, Sao Jose Dos Campos, Brazil. [Goldstein, A. H.] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Guenther, A.; Smith, J. N.] Univ Calif Irvine, Irvine, CA USA. [Jimenez, J. L.] Univ Colorado, Boulder, CO 80309 USA. [Wendisch, M.] Univ Leipzig, D-04109 Leipzig, Germany. RP Martin, ST (reprint author), Harvard Univ, Cambridge, MA 02138 USA. EM scot_martin@harvard.edu RI Martin, Scot/G-1094-2015; Poschl, Ulrich/A-6263-2010; Schumacher, Courtney/B-8968-2011; Fan, Jiwen/E-9138-2011; Artaxo, Paulo/E-8874-2010; Smith, James/C-5614-2008; Barbosa, Henrique/F-3499-2012; Jimenez, Jose/A-5294-2008; Wendisch, Manfred/E-4175-2013; Wang, Jian/G-9344-2011; Andreae, Meinrat/B-1068-2008 OI Martin, Scot/0000-0002-8996-7554; Poschl, Ulrich/0000-0003-1412-3557; Schumacher, Courtney/0000-0003-3612-485X; Artaxo, Paulo/0000-0001-7754-3036; Smith, James/0000-0003-4677-8224; Barbosa, Henrique/0000-0002-4027-1855; Jimenez, Jose/0000-0001-6203-1847; Wendisch, Manfred/0000-0002-4652-5561; Andreae, Meinrat/0000-0003-1968-7925 FU Office of Biological and Environmental Research; Atmospheric System Research (ASR) program of that office; United States Department of Energy (DOE); Amazonas State Research Foundation (FAPEAM); Sao Paulo State Research Foundation (FAPESP); Brazil Scientific Mobility Program (CsF/CAPES); United States National Science Foundation (NSF); German Max Planck Society (MPG); German Research Foundation (DFG); German Aerospace Center (DLR) FX Institutional support was provided by the Central Office of the Large Scale Biosphere Atmosphere Experiment in Amazonia (LBA), the National Institute of Amazonian Research (INPA), the National Institute for Space Research (INPE), Amazonas State University (UEA), and the Brazilian Space Agency (AEB). We acknowledge the Atmospheric Radiation Measurement (ARM) Climate Research Facility, a user facility of the United States Department of Energy, Office of Science, sponsored by the Office of Biological and Environmental Research, and support from the Atmospheric System Research (ASR) program of that office. Funding was obtained from the United States Department of Energy (DOE), the Amazonas State Research Foundation (FAPEAM), the Sao Paulo State Research Foundation (FAPESP), the Brazil Scientific Mobility Program (CsF/CAPES), the United States National Science Foundation (NSF), the German Max Planck Society (MPG), the German Research Foundation (DFG), and the German Aerospace Center (DLR). HALO flew as part of the coordinated ACRIDICON-CHUVA Experiment. The research was conducted under scientific licenses 001030/2012-4, 001262/2012-2, and 00254/2013-9 of the Brazilian National Council for Scientific and Technological Development (CNPq). A. Aiken, J. Brito, J. Fuentes, K. Jardine, J. Mather, A. Medeiros, R. A. J. Oliveira, C. Pohlker, B. Portela, S. de Sa, B. Schmid, and S. Springston are acknowledged for assistance in the preparation of figures and tables. NR 52 TC 19 Z9 19 U1 10 U2 22 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2016 VL 16 IS 8 BP 4785 EP 4797 DI 10.5194/acp-16-4785-2016 PG 13 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DN3BK UT WOS:000376937000003 ER PT J AU Zhao, B Liou, KN Gu, Y He, CL Lee, WL Chang, X Li, QB Wang, SX Tseng, HLR Leung, LYR Hao, JM AF Zhao, Bin Liou, Kuo-Nan Gu, Yu He, Cenlin Lee, Wee-Liang Chang, Xing Li, Qinbin Wang, Shuxiao Tseng, Hsien-Liang R. Leung, Lai-Yung R. Hao, Jiming TI Impact of buildings on surface solar radiation over urban Beijing SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID GENERAL-CIRCULATION MODEL; SIERRA-NEVADA; CANOPY MODEL; MESOSCALE MODELS; ROCKY-MOUNTAINS; PARAMETERIZATION; SIMULATION; CHINA; PERFORMANCE; MULTILAYER AB The rugged surface of an urban area due to varying buildings can interact with solar beams and affect both the magnitude and spatiotemporal distribution of surface solar fluxes. Here we systematically examine the impact of buildings on downward surface solar fluxes over urban Beijing by using a 3-D radiation parameterization that accounts for 3-D building structures vs. the conventional plane-parallel scheme. We find that the resulting downward surface solar flux deviations between the 3-D and the plane-parallel schemes are generally +/- 1-10aEuro-WaEuro-m(-2) at 800aEuro-m grid resolution and within +/- 1aEuro-WaEuro-m(-2) at 4aEuro-km resolution. Pairs of positive-negative flux deviations on different sides of buildings are resolved at 800aEuro-m resolution, while they offset each other at 4aEuro-km resolution. Flux deviations from the unobstructed horizontal surface at 4aEuro-km resolution are positive around noon but negative in the early morning and late afternoon. The corresponding deviations at 800aEuro-m resolution, in contrast, show diurnal variations that are strongly dependent on the location of the grids relative to the buildings. Both the magnitude and spatiotemporal variations of flux deviations are largely dominated by the direct flux. Furthermore, we find that flux deviations can potentially be an order of magnitude larger by using a finer grid resolution. Atmospheric aerosols can reduce the magnitude of downward surface solar flux deviations by 10-65aEuro-%, while the surface albedo generally has a rather moderate impact on flux deviations. The results imply that the effect of buildings on downward surface solar fluxes may not be critically significant in mesoscale atmospheric models with a grid resolution of 4aEuro-km or coarser. However, the effect can play a crucial role in meso-urban atmospheric models as well as microscale urban dispersion models with resolutions of 1aEuro-m to 1aEuro-km. C1 [Zhao, Bin; Liou, Kuo-Nan; Gu, Yu; He, Cenlin; Li, Qinbin; Tseng, Hsien-Liang R.] Univ Calif Los Angeles, Joint Inst Reg Earth Syst Sci & Engn, Los Angeles, CA 90095 USA. [Zhao, Bin; Liou, Kuo-Nan; Gu, Yu; He, Cenlin; Li, Qinbin; Tseng, Hsien-Liang R.] Univ Calif Los Angeles, Dept Atmospher & Ocean Sci, Los Angeles, CA 90095 USA. [Lee, Wee-Liang] Acad Sinica, Res Ctr Environm Changes, Taipei 115, Taiwan. [Chang, Xing; Wang, Shuxiao; Hao, Jiming] Tsinghua Univ, Sch Environm, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100084, Peoples R China. [Wang, Shuxiao; Hao, Jiming] State Environm Protect Key Lab Sources & Control, Beijing 100084, Peoples R China. [Leung, Lai-Yung R.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Zhao, B (reprint author), Univ Calif Los Angeles, Joint Inst Reg Earth Syst Sci & Engn, Los Angeles, CA 90095 USA.; Zhao, B (reprint author), Univ Calif Los Angeles, Dept Atmospher & Ocean Sci, Los Angeles, CA 90095 USA. EM zhaob1206@gmail.com RI wang, shuxiao/H-5990-2011 OI wang, shuxiao/0000-0001-9727-1963 FU NSF [AGS-0946315, AGS-1523296]; Department of Energy Office of Science Biological and Environmental Research through the Regional and Global Climate Modeling program; Battelle Memorial Institute [DE-AC05-76RL01830] FX This research was supported by the NSF under grant AGS-0946315 and AGS-1523296. LRL was supported by Department of Energy Office of Science Biological and Environmental Research through the Regional and Global Climate Modeling program. PNNL is operated for DOE by Battelle Memorial Institute under contract DE-AC05-76RL01830. NR 36 TC 0 Z9 0 U1 1 U2 2 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2016 VL 16 IS 9 BP 5841 EP 5852 DI 10.5194/acp-16-5841-2016 PG 12 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DN3BU UT WOS:000376938100021 ER PT J AU Zhang, JJ Zhou, N Hinge, A Feng, W Zhang, SC AF Zhang, Jingjing Zhou, Nan Hinge, Adam Feng, Wei Zhang, Shicong TI Governance strategies to achieve zero-energy buildings in China SO BUILDING RESEARCH AND INFORMATION LA English DT Article DE building performance; building regulations; energy codes; energy policy; governance; net-zero; outcomes; policy; regulatory systems; zero-energy buildings; China ID IMPLEMENTATION AB In response to climate change, governments are developing policies to move toward ultra-low-energy or zero-energy' buildings (ZEBs). Policies, codes, and governance structures vary among regions, and there is no universally accepted definition of a ZEB. These variables make it difficult, for countries such as China that wish to set similar goals, to determine an optimum approach. This paper reviews ZEBs policies, programmes, and governance approaches in two jurisdictions that are leading ZEBs development: Denmark and the state of California in the United States. Different modes of governance (hierarchy: principal-agent relations, market: self organizing and network: independent actors) are examined specifically in relation to policy instruments (prescriptive, performance or outcome-based). The analysis highlights differences in institutional conditions and examines available data on energy performance resulting from a building policy framework. The purpose is to identify ZEBs governance and implementation deficits in China and analyse alternative governance approaches that could be employed in China, which is currently developing ZEBs targets and policies. Conclusions suggest that the ZEBs governance structure in China could benefit from widened participation by all societal actors involved in achieving ZEBs targets. China's ZEBs policies would benefit from employing a more balanced hybrid governance approach. C1 [Zhang, Jingjing] Lund Univ, Environm & Energy Syst Studies, POB 118, SE-22100 Lund, Sweden. [Zhou, Nan; Feng, Wei] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, China Energy Grp, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Hinge, Adam] Sustainable Energy Partnerships, 12 Hanford Pl, Tarrytown, NY 10591 USA. [Zhang, Shicong] China Acad Bldg Res, Inst Bldg Environm & Energy, 30 Bei San Huan Dong Lu, Beijing 100013, Peoples R China. RP Zhang, JJ (reprint author), Lund Univ, Environm & Energy Syst Studies, POB 118, SE-22100 Lund, Sweden.; Zhou, N; Feng, W (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, China Energy Grp, 1 Cyclotron Rd, Berkeley, CA 94720 USA.; Hinge, A (reprint author), Sustainable Energy Partnerships, 12 Hanford Pl, Tarrytown, NY 10591 USA.; Zhang, SC (reprint author), China Acad Bldg Res, Inst Bldg Environm & Energy, 30 Bei San Huan Dong Lu, Beijing 100013, Peoples R China. EM jingjing.zhang@miljo.lth.se; NZhou@lbl.gov; hingea@aol.com; WeiFeng@lbl.gov; zhangshicong01@126.com FU US Department of Energy [DE-AC02-05CH11231]; Department of Environmental and Energy Systems Studies at Lund University; Swedish Royal Physiographic Society; Energy Foundation; China Academy of Building Research Program (P. R. China) FX This work was supported by the US Department of Energy [contract number DE-AC02-05CH11231]; by faculty funding from the Department of Environmental and Energy Systems Studies at Lund University; by a research exchange scholarship from the Swedish Royal Physiographic Society; by the Energy Foundation; and by the China Academy of Building Research Program (P. R. China). NR 77 TC 0 Z9 0 U1 5 U2 7 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 0961-3218 EI 1466-4321 J9 BUILD RES INF JI Build. Res. Informat. PY 2016 VL 44 IS 5-6 SI SI BP 604 EP 618 DI 10.1080/09613218.2016.1157345 PG 15 WC Construction & Building Technology SC Construction & Building Technology GA DN4OM UT WOS:000377047100015 ER PT J AU Cai, X Yang, ZL Fisher, JB Zhang, X Barlage, M Chen, F AF Cai, X. Yang, Z. -L. Fisher, J. B. Zhang, X. Barlage, M. Chen, F. TI Integration of nitrogen dynamics into the Noah-MP land surface model v1.1 for climate and environmental predictions SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID MISSISSIPPI RIVER; CARBON FLUXES; UNITED-STATES; RESOLUTION; BIOSPHERE; EXCHANGE; IMPACTS; BALANCE; EXPORT; CYCLE AB Climate and terrestrial biosphere models consider nitrogen an important factor in limiting plant carbon uptake, while operational environmental models view nitrogen as the leading pollutant causing eutrophication in water bodies. The community Noah land surface model with multi-parameterization options (Noah-MP) is unique in that it is the next-generation land surface model for the Weather Research and Forecasting meteorological model and for the operational weather/climate models in the National Centers for Environmental Prediction. In this study, we add a capability to Noah-MP to simulate nitrogen dynamics by coupling the Fixation and Uptake of Nitrogen (FUN) plant model and the Soil and Water Assessment Tool (SWAT) soil nitrogen dynamics. This model development incorporates FUN's state-of-the-art concept of carbon cost theory and SWAT's strength in representing the impacts of agricultural management on the nitrogen cycle. Parameterizations for direct root and mycorrhizal-associated nitrogen uptake, leaf retranslocation, and symbiotic biological nitrogen fixation are employed from FUN, while parameterizations for nitrogen mineralization, nitrification, immobilization, volatilization, atmospheric deposition, and leaching are based on SWAT. The coupled model is then evaluated at the Kellogg Biological Station - a Long Term Ecological Research site within the US Corn Belt. Results show that the model performs well in capturing the major nitrogen state/flux variables (e.g., soil nitrate and nitrate leaching). Furthermore, the addition of nitrogen dynamics improves the modeling of net primary productivity and evapotranspiration. The model improvement is expected to advance the capability of Noah-MP to simultaneously predict weather and water quality in fully coupled Earth system models. C1 [Cai, X.; Yang, Z. -L.] Univ Texas Austin, Dept Geol Sci, John A & Katherine G Jackson Sch Geosci, Austin, TX USA. [Fisher, J. B.] CALTECH, Jet Prop Lab, Pasadena, CA USA. [Fisher, J. B.] Univ Calif Los Angeles, Joint Inst Reg Earth Syst Sci & Engn JIFRESSE, Los Angeles, CA USA. [Zhang, X.] Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD USA. [Zhang, X.] Univ Maryland, College Pk, MD 20742 USA. [Barlage, M.; Chen, F.] Natl Ctr Atmospher Res, Res Applicat Lab, POB 3000, Boulder, CO 80307 USA. [Cai, X.] Princeton Univ, Dept Civil & Environm Engn, Princeton, NJ 08544 USA. RP Yang, ZL (reprint author), Univ Texas Austin, Dept Geol Sci, John A & Katherine G Jackson Sch Geosci, Austin, TX USA. EM liang@jsg.utexas.edu RI Chen, Fei/B-1747-2009; Yang, Zong-Liang/B-4916-2011; zhang, xuesong/B-7907-2009; OI Fisher, Joshua/0000-0003-4734-9085; Cai, Xitian/0000-0002-4798-4954; Yang, Zong-Liang/0000-0003-3030-0330 FU NASA [NNX11AE42G, NNH11DA001N, NNH13ZDA001N]; National Center for Atmospheric Research Advanced Study Program; NASA Jet Propulsion Laboratory Strategic University Research Partnership Program; US Department of Energy, Office of Science, Terrestrial Ecosystem Science program; NSF Ecosystem Science program; NSF LTER Program [DEB 1027253]; Michigan State University AgBioResearch; DOE Great Lakes Bioenergy Research Center [DE-FCO2-07ER64494, DE-ACO5-76RL01830] FX This work is supported by the NASA grant NNX11AE42G, the National Center for Atmospheric Research Advanced Study Program, and the NASA Jet Propulsion Laboratory Strategic University Research Partnership Program. The first author would like to thank Guo-Yue Niu and Mingjie Shi for their help and the beneficial discussion with them. J. B. Fisher contributed to this research from the Jet Propulsion Laboratory, California Institute of Technology, under a contract with NASA, and through the University of California, Los Angeles. J. B. Fisher was supported by the US Department of Energy, Office of Science, Terrestrial Ecosystem Science program, and by the NSF Ecosystem Science program. X. Zhang's contribution was supported by NASA (NNH11DA001N and NNH13ZDA001N). We are grateful for the observational data from the Kellogg Biological Station, which is supported by the NSF LTER Program (DEB 1027253), by Michigan State University AgBioResearch, and by the DOE Great Lakes Bioenergy Research Center (DE-FCO2-07ER64494 and DE-ACO5-76RL01830). NR 40 TC 3 Z9 3 U1 4 U2 8 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1991-959X EI 1991-9603 J9 GEOSCI MODEL DEV JI Geosci. Model Dev. PY 2016 VL 9 IS 1 BP 1 EP 15 DI 10.5194/gmd-9-1-2016 PG 15 WC Geosciences, Multidisciplinary SC Geology GA DN2ZX UT WOS:000376932900001 ER PT J AU Liu, X Ma, PL Wang, H Tilmes, S Singh, B Easter, RC Ghan, SJ Rasch, PJ AF Liu, X. Ma, P. -L. Wang, H. Tilmes, S. Singh, B. Easter, R. C. Ghan, S. J. Rasch, P. J. TI Description and evaluation of a new four-mode version of the Modal Aerosol Module (MAM4) within version 5.3 of the Community Atmosphere Model SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID GENERAL-CIRCULATION MODEL; GLOBAL CLIMATE MODEL; BLACK CARBON; AIRCRAFT OBSERVATIONS; OPTICAL-PROPERTIES; MIXING STATE; AEROCOM; PARAMETERIZATION; SIMULATIONS; SNOW AB Atmospheric carbonaceous aerosols play an important role in the climate system by influencing the Earth's radiation budgets and modifying the cloud properties. Despite the importance, their representations in large-scale atmospheric models are still crude, which can influence model simulated burden, lifetime, physical, chemical and optical properties, and the climate forcing of carbonaceous aerosols. In this study, we improve the current three-mode version of the Modal Aerosol Module (MAM3) in the Community Atmosphere Model version 5 (CAM5) by introducing an additional primary carbon mode to explicitly account for the microphysical ageing of primary carbonaceous aerosols in the atmosphere. Compared to MAM3, the four-mode version of MAM (MAM4) significantly increases the column burdens of primary particulate organic matter (POM) and black carbon (BC) by up to 40% in many remote regions, where in-cloud scavenging plays an important role in determining the aerosol concentrations. Differences in the column burdens for other types of aerosol (e.g., sulfate, secondary organic aerosols, mineral dust, sea salt) are less than 1 %. Evaluating the MAM4 simulation against in situ surface and aircraft observations, we find that MAM4 significantly improves the simulation of seasonal variation of near-surface BC concentrations in the polar regions, by increasing the BC concentrations in all seasons and particularly in cold seasons. However, it exacerbates the overestimation of modeled BC concentrations in the upper troposphere in the Pacific regions. The comparisons suggest that, to address the remaining model POM and BC biases, future improvements are required related to (1) in-cloud scavenging and vertical transport in convective clouds and (2) emissions of anthropogenic and biomass burning aerosols. C1 [Liu, X.; Ma, P. -L.; Wang, H.; Singh, B.; Easter, R. C.; Ghan, S. J.; Rasch, P. J.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Tilmes, S.] Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA. [Liu, X.] Univ Wyoming, Dept Atmospher Sci, Laramie, WY 82071 USA. RP Liu, X (reprint author), Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA.; Liu, X (reprint author), Univ Wyoming, Dept Atmospher Sci, Laramie, WY 82071 USA. EM xliu6@uwyo.edu RI Ghan, Steven/H-4301-2011; Wang, Hailong/B-8061-2010; Liu, Xiaohong/E-9304-2011; OI Ghan, Steven/0000-0001-8355-8699; Wang, Hailong/0000-0002-1994-4402; Liu, Xiaohong/0000-0002-3994-5955; Ma, Po-Lun/0000-0003-3109-5316 FU U.S. Department of Energy, Office of Biological and Environmental Research, Earth System Modeling Program; DOE by Battelle Memorial Institute [DE-AC05-76RL01830]; National Science Foundation FX This work was supported by the U.S. Department of Energy, Office of Biological and Environmental Research, Earth System Modeling Program. The Pacific Northwest National Laboratory is operated for DOE by Battelle Memorial Institute under contract DE-AC05-76RL01830. The National Center for Atmospheric Research is funded by the National Science Foundation. NR 65 TC 5 Z9 5 U1 4 U2 6 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1991-959X EI 1991-9603 J9 GEOSCI MODEL DEV JI Geosci. Model Dev. PY 2016 VL 9 IS 2 BP 505 EP 522 DI 10.5194/gmd-9-505-2016 PG 18 WC Geosciences, Multidisciplinary SC Geology GA DN3AF UT WOS:000376933700003 ER PT J AU Ali, AA Xu, C Rogers, A Fisher, RA Wullschleger, SD Massoud, EC Vrugt, JA Muss, JD McDowell, NG Fisher, JB Reich, PB Wilson, CJ AF Ali, A. A. Xu, C. Rogers, A. Fisher, R. A. Wullschleger, S. D. Massoud, E. C. Vrugt, J. A. Muss, J. D. McDowell, N. G. Fisher, J. B. Reich, P. B. Wilson, C. J. TI A global scale mechanistic model of photosynthetic capacity (LUNA V1.0) SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID EARTH SYSTEM MODEL; TEMPERATURE RESPONSE FUNCTIONS; BIOCHEMICALLY BASED MODEL; STOMATAL CONDUCTANCE; LEAF NITROGEN; VEGETATION DYNAMICS; ELECTRON-TRANSPORT; ELEVATED CO2; CARBON GAIN; RIBULOSE-1,5-BISPHOSPHATE CARBOXYLASE/OXYGENASE AB Although plant photosynthetic capacity as determined by the maximum carboxylation rate (i.e., V-c,V-max25) and the maximum electron transport rate (i. e., J(max25)) at a reference temperature (generally 25 degrees C) is known to vary considerably in space and time in response to environmental conditions, it is typically parameterized in Earth system models (ESMs) with tabulated values associated with plant functional types. In this study, we have developed a mechanistic model of leaf utilization of nitrogen for assimilation (LUNA) to predict photosynthetic capacity at the global scale under different environmental conditions. We adopt an optimality hypothesis to nitrogen allocation among light capture, electron transport, carboxylation and respiration. The LUNA model is able to reasonably capture the measured spatial and temporal patterns of photosynthetic capacity as it explains similar to 55% of the global variation in observed values of V-c,V-max25 and similar to 65% of the variation in the observed values of J(max25). Model simulations with LUNA under current and future climate conditions demonstrate that modeled values of V-c,V-max25 are most affected in high-latitude regions under future climates. ESMs that relate the values of V-c,V-max25 or J(max25) to plant functional types only are likely to substantially overestimate future global photosynthesis. C1 [Ali, A. A.; Xu, C.; Muss, J. D.; McDowell, N. G.; Wilson, C. J.] Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. [Ali, A. A.; Massoud, E. C.; Vrugt, J. A.] Univ Calif Irvine, Dept Civil & Environm Engn, Irvine, CA USA. [Rogers, A.] Brookhaven Natl Lab, Environm & Climate Sci Dept, Upton, NY 11973 USA. [Fisher, R. A.] Natl Ctr Atmospher Res, Climate & Global Dynam, POB 3000, Boulder, CO 80307 USA. [Wullschleger, S. D.] Oak Ridge Natl Lab, Div Environm Sci, Climate Change Sci Inst, POB 2008, Oak Ridge, TN 37831 USA. [Vrugt, J. A.] Univ Calif Irvine, Dept Earth Syst Sci, Irvine, CA USA. [Fisher, J. B.] CALTECH, Jet Prop Lab, Pasadena, CA USA. [Reich, P. B.] Univ Minnesota, Dept Forest Resources, St Paul, MN 55108 USA. [Reich, P. B.] Univ Western Sydney, Hawkesbury Inst Environm, Penrith, NSW 1797, Australia. RP Xu, C (reprint author), Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. EM xuchongang@gmail.com RI Rogers, Alistair/E-1177-2011; Wullschleger, Stan/B-8297-2012; OI Rogers, Alistair/0000-0001-9262-7430; Wullschleger, Stan/0000-0002-9869-0446; Xu, Chonggang/0000-0002-0937-5744; Fisher, Joshua/0000-0003-4734-9085 FU UC Lab Research Program [237285]; DOE Office of Science, Next Generation Ecosystem Experiment (NGEE) programs in the arctic and in the tropics FX This work is funded by UC Lab Research Program ( ID: 237285) and by the DOE Office of Science, Next Generation Ecosystem Experiment (NGEE) programs in the arctic and in the tropics. This submission is under public release with the approved LA-UR-14-23309. NR 104 TC 0 Z9 0 U1 3 U2 10 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1991-959X EI 1991-9603 J9 GEOSCI MODEL DEV JI Geosci. Model Dev. PY 2016 VL 9 IS 2 BP 587 EP 606 DI 10.5194/gmd-9-587-2016 PG 20 WC Geosciences, Multidisciplinary SC Geology GA DN3AF UT WOS:000376933700007 ER PT J AU Zhang, K Zhao, C Wan, H Qian, Y Easter, RC Ghan, SJ Sakaguchi, K Liu, XH AF Zhang, Kai Zhao, Chun Wan, Hui Qian, Yun Easter, Richard C. Ghan, Steven J. Sakaguchi, Koichi Liu, Xiaohong TI Quantifying the impact of sub-grid surface wind variability on sea salt and dust emissions in CAM5 SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID COMMUNITY ATMOSPHERE MODEL; CLOUD MICROPHYSICS SCHEME; GENERAL-CIRCULATION MODEL; BOUNDARY-LAYER; CLIMATE MODEL; RELATIVE-HUMIDITY; SCALE VARIATIONS; SULFATE AEROSOL; GLOBAL-MODELS; PART II AB This paper evaluates the impact of sub-grid variability of surface wind on sea salt and dust emissions in the Community Atmosphere Model version 5 (CAM5). The basic strategy is to calculate emission fluxes multiple times, using different wind speed samples of a Weibull probability distribution derived from model-predicted grid-box mean quantities. In order to derive the Weibull distribution, the sub-grid standard deviation of surface wind speed is estimated by taking into account four mechanisms: turbulence under neutral and stable conditions, dry convective eddies, moist convective eddies over the ocean, and air motions induced by mesoscale systems and fine-scale topography over land. The contributions of turbulence and dry convective eddy are parameterized using schemes from the literature. Wind variabilities caused by moist convective eddies and fine-scale topography are estimated using empirical relationships derived from an operational weather analysis data set at 15 km resolution. The estimated sub-grid standard deviations of surface wind speed agree well with reference results derived from 1 year of global weather analysis at 15 km resolution and from two regional model simulations with 3 km grid spacing. The wind-distribution-based emission calculations are implemented in CAM5. In terms of computational cost, the increase in total simulation time turns out to be less than 3 %. Simulations at 2 degrees resolution indicate that sub-grid wind variability has relatively small impacts (about 7% increase) on the global annual mean emission of sea salt aerosols, but considerable influence on the emission of dust. Among the considered mechanisms, dry convective eddies and mesoscale flows associated with topography are major causes of dust emission enhancement. With all the four mechanisms included and without additional adjustment of uncertain parameters in the model, the simulated global and annual mean dust emission increase by about 50% compared to the default model. By tuning the globally constant dust emission scale factor, the global annual mean dust emission, aerosol optical depth, and top-of-atmosphere radiative fluxes can be adjusted to the level of the default model, but the frequency distribution of dust emission changes, with more contribution from weaker wind events and less contribution from stronger wind events. In Africa and Asia, the overall frequencies of occurrence of dust emissions increase, and the seasonal variations are enhanced, while the geographical patterns of the emission frequency show little change. C1 [Zhang, Kai; Zhao, Chun; Wan, Hui; Qian, Yun; Easter, Richard C.; Ghan, Steven J.; Sakaguchi, Koichi] Pacific NW Natl Lab, Richland, WA 99352 USA. [Liu, Xiaohong] Univ Wyoming, Dept Atmospher Sci, Laramie, WY 82071 USA. RP Zhang, K (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM kai.zhang@pnnl.gov RI Ghan, Steven/H-4301-2011; qian, yun/E-1845-2011; Zhang, Kai/F-8415-2010; Wan, Hui/J-4701-2013; Liu, Xiaohong/E-9304-2011 OI Ghan, Steven/0000-0001-8355-8699; Zhang, Kai/0000-0003-0457-6368; Liu, Xiaohong/0000-0002-3994-5955 FU U.S. Department of Energy (DOE) office of Science as part of the Scientific Discovery Through Advanced Computing (SciDAC) project on Multiscale Methods for Accurate, Efficient, and Scale-Aware Models of the Earth System; DOE by Battelle Memorial Institute [DE-AC06-76RLO 1830]; NCAR's Computational and Information Systems Laboratory; National Science Foundation (NSF) FX This work was supported by the U.S. Department of Energy (DOE) office of Science as part of the Scientific Discovery Through Advanced Computing (SciDAC) project on Multiscale Methods for Accurate, Efficient, and Scale-Aware Models of the Earth System. The Pacific Northwest National Laboratory is operated for DOE by Battelle Memorial Institute under contract DE-AC06-76RLO 1830. We appreciate the comments and suggestions from the two anonymous reviewers and from the editor. We thank Charlie Zender for making the Dust Entrainment and Deposition Model (DEAD) available for public access. We also are grateful to Phil Rasch and Po-Lun Ma (PNNL) for helpful discussions. Computational resources (ark:/85065/d7wd3xhc) at the NCAR-Wyoming Supercomputing Center were provided by the National Science Foundation and the State of Wyoming, and supported by NCAR's Computational and Information Systems Laboratory. Computational resources at the Pacific Northwest National Laboratory were provided by the PNNL Institutional Computing (PIC). The ECMWF operational analysis used in this study were obtained from the Research Data Archive (RDA) maintained by the Computational and Information Systems Laboratory (CISL) at the National Center for Atmospheric Research (NCAR). NCAR is sponsored by the National Science Foundation (NSF). The post-processing of model results was conducted using the Climate Data Operators (CDO, available at http://www.mpimet.mpg.de/cdo) and the NCAR Command Language (NCL, available at http://dx.doi.org/10.5065/D6WD3XH5). NR 67 TC 2 Z9 2 U1 2 U2 8 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1991-959X EI 1991-9603 J9 GEOSCI MODEL DEV JI Geosci. Model Dev. PY 2016 VL 9 IS 2 BP 607 EP 632 DI 10.5194/gmd-9-607-2016 PG 26 WC Geosciences, Multidisciplinary SC Geology GA DN3AF UT WOS:000376933700008 ER PT J AU Tang, GP Yuan, FM Bisht, G Hammond, GE Lichtner, PC Kumar, J Mills, RT Xu, XF Andre, B Hoffman, FM Painter, SL Thornton, PE AF Tang, Guoping Yuan, Fengming Bisht, Gautam Hammond, Glenn E. Lichtner, Peter C. Kumar, Jitendra Mills, Richard T. Xu, Xiaofeng Andre, Ben Hoffman, Forrest M. Painter, Scott L. Thornton, Peter E. TI Addressing numerical challenges in introducing a reactive transport code into a land surface model: a biogeochemical modeling proof-of-concept with CLM-PFLOTRAN 1.0 SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID SOIL ORGANIC-MATTER; HETEROTROPHIC BACTERIA; NITROGEN UPTAKE; EXPERIMENTAL DROUGHT; FOREST PRODUCTIVITY; INORGANIC NITROGEN; GENERALIZED-MODEL; CARBON; NITRATE; ECOSYSTEM AB We explore coupling to a configurable subsurface reactive transport code as a flexible and extensible approach to biogeochemistry in land surface models. A reaction network with the Community Land Model carbon-nitrogen (CLM-CN) decomposition, nitrification, denitrification, and plant uptake is used as an example. We implement the reactions in the open-source PFLOTRAN (massively parallel subsurface flow and reactive transport) code and couple it with the CLM. To make the rate formulae designed for use in explicit time stepping in CLMs compatible with the implicit time stepping used in PFLOTRAN, the Monod substrate rate-limiting function with a residual concentration is used to represent the limitation of nitrogen availability on plant uptake and immobilization. We demonstrate that CLM-PFLOTRAN predictions (without invoking PFLOTRAN transport) are consistent with CLM4.5 for Arctic, temperate, and tropical sites. Switching from explicit to implicit method increases rigor but introduces numerical challenges. Care needs to be taken to use scaling, clipping, or log transformation to avoid negative concentrations during the Newton iterations. With a tight relative update tolerance (STOL) to avoid false convergence, an accurate solution can be achieved with about 50% more computing time than CLM in point mode site simulations using either the scaling or clipping methods. The log transformation method takes 60-100% more computing time than CLM. The computing time increases slightly for clipping and scaling; it increases substantially for log transformation for half saturation decrease from 10(-3) to 10(-9) molm(-3), which normally results in decreasing nitrogen concentrations. The frequent occurrence of very low concentrations (e.g. below nanomolar) can increase the computing time for clipping or scaling by about 20 %, double for log transformation. Overall, the log transformation method is accurate and robust, and the clipping and scaling methods are efficient. When the reaction network is highly nonlinear or the half saturation or residual concentration is very low, the allowable time-step cuts may need to be increased for robustness for the log transformation method, or STOL may need to be tightened for the clipping and scaling methods to avoid false convergence. As some biogeochemical processes (e.g., methane and nitrous oxide reactions) involve very low half saturation and thresholds, this work provides insights for addressing non-physical negativity issues and facilitates the representation of a mechanistic biogeochemical description in Earth system models to reduce climate prediction uncertainty. C1 [Tang, Guoping; Yuan, Fengming; Bisht, Gautam; Kumar, Jitendra; Xu, Xiaofeng; Hoffman, Forrest M.; Painter, Scott L.; Thornton, Peter E.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Bisht, Gautam; Andre, Ben] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Hammond, Glenn E.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Hammond, Glenn E.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Lichtner, Peter C.] OFM Res Southwest, Santa Fe, NM USA. [Mills, Richard T.] Intel Corp, Hillsboro, OR 97124 USA. [Xu, Xiaofeng] San Diego State Univ, San Diego, CA 92182 USA. [Andre, Ben] Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA. RP Painter, SL; Thornton, PE (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN USA. EM paintersl@ornl.gov; thorntonpe@ornl.gov RI Painter, Scott/C-2586-2016; Xu, Xiaofeng/B-2391-2008; Hoffman, Forrest/B-8667-2012; Thornton, Peter/B-9145-2012; OI Painter, Scott/0000-0002-0901-6987; Xu, Xiaofeng/0000-0002-6553-6514; Hoffman, Forrest/0000-0001-5802-4134; Thornton, Peter/0000-0002-4759-5158; Kumar, Jitendra/0000-0002-0159-0546 FU U.S. Department of Energy, Office of Sciences, Biological and Environmental Research, Terrestrial Ecosystem Sciences and Subsurface Biogeochemical Research Program; ORNL Laboratory Directed Research and Development (LDRD) program; U.S. Department of Energy [DE-AC05-00OR22725] FX Thanks to Nathaniel O. Collier at ORNL for many discussions that contributed significantly to this work. Thanks to Kathie Tallant and Kathy Jones at ORNL for editing service. This research was funded by the U.S. Department of Energy, Office of Sciences, Biological and Environmental Research, Terrestrial Ecosystem Sciences and Subsurface Biogeochemical Research Program, and is a product of the Next-Generation Ecosystem Experiments in the Arctic (NGEE-Arctic) project. Development of CLM-PFLOTRAN was partially supported by the ORNL Laboratory Directed Research and Development (LDRD) program. ORNL is managed by UT-Battelle, LLC, for the U.S. Department of Energy under contract DE-AC05-00OR22725. NR 59 TC 2 Z9 2 U1 4 U2 5 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1991-959X EI 1991-9603 J9 GEOSCI MODEL DEV JI Geosci. Model Dev. PY 2016 VL 9 IS 3 BP 927 EP 946 DI 10.5194/gmd-9-927-2016 PG 20 WC Geosciences, Multidisciplinary SC Geology GA DN3AQ UT WOS:000376934900001 ER PT J AU Bosler, PA Roesler, EL Taylor, MA Mundt, MR AF Bosler, Peter A. Roesler, Erika L. Taylor, Mark A. Mundt, Miranda R. TI Stride Search: a general algorithm for storm detection in high-resolution climate data SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID OBJECTIVE IDENTIFICATION; POLAR LOW; INTERANNUAL VARIABILITY; GCM INTEGRATIONS; NORTH-ATLANTIC; CYCLONES; SIMULATIONS; TRACKING; HEMISPHERE; REANALYSES AB This article discusses the problem of identifying extreme climate events such as intense storms within large climate data sets. The basic storm detection algorithm is reviewed, which splits the problem into two parts: a spatial search followed by a temporal correlation problem. Two specific implementations of the spatial search algorithm are compared: the commonly used grid point search algorithm is reviewed, and a new algorithm called Stride Search is introduced. The Stride Search algorithm is defined independently of the spatial discretization associated with a particular data set. Results from the two algorithms are compared for the application of tropical cyclone detection, and shown to produce similar results for the same set of storm identification criteria. Differences between the two algorithms arise for some storms due to their different definition of search regions in physical space. The physical space associated with each Stride Search region is constant, regardless of data resolution or latitude, and Stride Search is therefore capable of searching all regions of the globe in the same manner. Stride Search's ability to search high latitudes is demonstrated for the case of polar low detection. Wall clock time required for Stride Search is shown to be smaller than a grid point search of the same data, and the relative speed up associated with Stride Search increases as resolution increases. C1 [Bosler, Peter A.; Taylor, Mark A.] Sandia Natl Labs, Ctr Res Comp, POB 5800, Albuquerque, NM 87185 USA. [Roesler, Erika L.] Sandia Natl Labs, Geophys & Atmospher Sci, POB 5800, Albuquerque, NM 87185 USA. [Mundt, Miranda R.] Univ Calif Los Angeles, Dept Math, POB 951555, Los Angeles, CA 90095 USA. RP Bosler, PA (reprint author), Sandia Natl Labs, Ctr Res Comp, POB 5800, Albuquerque, NM 87185 USA. EM pabosle@sandia.gov FU Sandia National Laboratories' John von Neumann Postdoctoral Fellowship; Water Cycle and Climate Extremes Modeling project by Office of Biological and Environmental Research in the DOE Office of Science; Office of Science of the US Department of Energy [DE-AC02-06CH11357]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000, 2015-4839J] FX This work was supported by Sandia National Laboratories' John von Neumann Postdoctoral Fellowship and by the Water Cycle and Climate Extremes Modeling project which is supported by the Office of Biological and Environmental Research in the DOE Office of Science. This research used resources of the Argonne Leadership Computing Facility at Argonne National Laboratory, which is supported by the Office of Science of the US Department of Energy under contract DE-AC02-06CH11357.; Sandia National Laboratories is a multiprogram 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. SAND NO. 2015-4839J. NR 43 TC 1 Z9 1 U1 0 U2 5 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1991-959X EI 1991-9603 J9 GEOSCI MODEL DEV JI Geosci. Model Dev. PY 2016 VL 9 IS 4 BP 1383 EP 1398 DI 10.5194/gmd-9-1383-2016 PG 16 WC Geosciences, Multidisciplinary SC Geology GA DN3BC UT WOS:000376936200005 ER PT J AU Hu, ZY Zhao, C Huang, JP Leung, LR Qian, Y Yu, HB Huang, L Kalashnikova, OV AF Hu, Zhiyuan Zhao, Chun Huang, Jianping Leung, L. Ruby Qian, Yun Yu, Hongbin Huang, Lei Kalashnikova, Olga V. TI Trans-Pacific transport and evolution of aerosols: evaluation of quasi-global WRF-Chem simulation with multiple observations SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID CALIPSO LIDAR MEASUREMENTS; WESTERN UNITED-STATES; DUST MASS-BALANCE; OPTICAL-PROPERTIES; NORTH-AMERICA; MINERAL DUST; BLACK CARBON; AIR-POLLUTION; INTERCONTINENTAL TRANSPORT; IMAGING SPECTRORADIOMETER AB A fully coupled meteorology-chemistry model (WRF-Chem, the Weather Research and Forecasting model coupled with chemistry) has been configured to conduct quasi-global simulation for 5 years (2010-2014) and evaluated with multiple observation data sets for the first time. The evaluation focuses on the simulation over the trans-Pacific transport region using various reanalysis and observational data sets for meteorological fields and aerosol properties. The simulation generally captures the overall spatial and seasonal variability of satellite retrieved aerosol optical depth (AOD) and absorbing AOD (AAOD) over the Pacific that is determined by the outflow of pollutants and dust and the emissions of marine aerosols. The assessment of simulated extinction Angstrom exponent (EAE) indicates that the model generally reproduces the variability of aerosol size distributions as seen by satellites. In addition, the vertical profile of aerosol extinction and its seasonality over the Pacific are also well simulated. The difference between the simulation and satellite retrievals can be mainly attributed to model biases in estimating marine aerosol emissions as well as the satellite sampling and retrieval uncertainties. Compared with the surface measurements over the western USA, the model reasonably simulates the observed magnitude and seasonality of dust, sulfate, and nitrate surface concentrations, but significantly underestimates the peak surface concentrations of carbonaceous aerosol likely due to model biases in the spatial and temporal variability of biomass burning emissions and secondary organic aerosol (SOA) production. A sensitivity simulation shows that the trans-Pacific transported dust, sulfate, and nitrate can make significant contribution to surface concentrations over the rural areas of the western USA, while the peaks of carbonaceous aerosol surface concentrations are dominated by the North American emissions. Both the retrievals and simulation show small interannual variability of aerosol characteristics for 2010-2014 averaged over three Pacific sub-regions. The evaluation in this study demonstrates that the WRF-Chem quasi-global simulation can be used for investigating trans-Pacific transport of aerosols and providing reasonable inflow chemical boundaries for the western USA, allowing one to further understand the impact of transported pollutants on the regional air quality and climate with high-resolution nested regional modeling. C1 [Hu, Zhiyuan; Huang, Jianping] Lanzhou Univ, Minist Educ, Key Lab Semiarid Climate Change, Lanzhou 730000, Gansu, Peoples R China. [Hu, Zhiyuan; Zhao, Chun; Leung, L. Ruby; Qian, Yun] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Yu, Hongbin] Univ Maryland, Earth Syst Sci Interdisciplinary Ctr, College Pk, MD 20742 USA. [Yu, Hongbin] NASA, Div Earth Sci, Goddard Space Flight Ctr, Greenbelt, MD USA. [Huang, Lei; Kalashnikova, Olga V.] CALTECH, Jet Prop Lab, Pasadena, CA USA. [Huang, Lei; Kalashnikova, Olga V.] NASA, Pasadena, CA USA. RP Zhao, C (reprint author), Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. EM chun.zhao@pnnl.gov RI Yu, Hongbin/C-6485-2008; qian, yun/E-1845-2011 OI Yu, Hongbin/0000-0003-4706-1575; FU Office of Science of the U.S. Department of Energy (DOE) as part of the Regional & Global Climate Modeling (RGCM) program; National Basic Research Program of China [2012CB955301]; NASA CALIPSO project [NNX14AB21G]; DOE [DE-AC05-76RL01830] FX This research was supported by the Office of Science of the U.S. Department of Energy (DOE) as part of the Regional & Global Climate Modeling (RGCM) program. Jianping Huang acknowledges support from the National Basic Research Program of China (2012CB955301). Hongbin Yu was supported by NASA CALIPSO project (NNX14AB21G) managed by David Considine. This study used computing resources from the PNNL Institutional Computing. Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the DOE under contract DE-AC05-76RL01830. The CALIPSO data were obtained from the NASA Langley Research Center Atmospheric Sciences Data Center. MODIS and MISR data were obtained from the NASA Atmospheric Science Data Center. OMI data were obtained from the NASA Goddard Earth Sciences Data and Information Services Center. NR 132 TC 1 Z9 1 U1 12 U2 18 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1991-959X EI 1991-9603 J9 GEOSCI MODEL DEV JI Geosci. Model Dev. PY 2016 VL 9 IS 5 BP 1725 EP 1746 DI 10.5194/gmd-9-1725-2016 PG 22 WC Geosciences, Multidisciplinary SC Geology GA DN3BR UT WOS:000376937800005 ER PT J AU Eyring, V Righi, M Lauer, A Evaldsson, M Wenzel, S Jones, C Anav, A Andrews, O Cionni, I Davin, EL Deser, C Ehbrecht, C Friedlingstein, P Gleckler, P Gottschaldt, KD Hagemann, S Juckes, M Kindermann, S Krasting, J Kunert, D Levine, R Loew, A Makela, J Martin, G Mason, E Phillips, AS Read, S Rio, C Roehrig, R Senftleben, D Sterl, A van Ulft, LH Walton, J Wang, SY Williams, KD AF Eyring, Veronika Righi, Mattia Lauer, Axel Evaldsson, Martin Wenzel, Sabrina Jones, Colin Anav, Alessandro Andrews, Oliver Cionni, Irene Davin, Edouard L. Deser, Clara Ehbrecht, Carsten Friedlingstein, Pierre Gleckler, Peter Gottschaldt, Klaus-Dirk Hagemann, Stefan Juckes, Martin Kindermann, Stephan Krasting, John Kunert, Dominik Levine, Richard Loew, Alexander Maekelae, Jarmo Martin, Gill Mason, Erik Phillips, Adam S. Read, Simon Rio, Catherine Roehrig, Romain Senftleben, Daniel Sterl, Andreas van Ulft, Lambertus H. Walton, Jeremy Wang, Shiyu Williams, Keith D. TI ESMValTool (v1.0) - a community diagnostic and performance metrics tool for routine evaluation of Earth system models in CMIP SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID ASIAN SUMMER MONSOON; LINE SIMULATION CHARACTERISTICS; INTERCOMPARISON PROJECT ACCMIP; OUTGOING LONGWAVE RADIATION; NINO-SOUTHERN-OSCILLATION; SEA-SURFACE TEMPERATURE; CHEMISTRY-CLIMATE MODEL; NORTH-AMERICAN CLIMATE; CARBON-CYCLE FEEDBACKS; WEST-AFRICAN MONSOON AB A community diagnostics and performance metrics tool for the evaluation of Earth system models (ESMs) has been developed that allows for routine comparison of single or multiple models, either against predecessor versions or against observations. The priority of the effort so far has been to target specific scientific themes focusing on selected essential climate variables (ECVs), a range of known systematic biases common to ESMs, such as coupled tropical climate variability, monsoons, Southern Ocean processes, continental dry biases, and soil hydrology-climate interactions, as well as atmospheric CO2 budgets, tropospheric and stratospheric ozone, and tropospheric aerosols. The tool is being developed in such a way that additional analyses can easily be added. A set of standard namelists for each scientific topic reproduces specific sets of diagnostics or performance metrics that have demonstrated their importance in ESM evaluation in the peer-reviewed literature. The Earth System Model Evaluation Tool (ESMValTool) is a community effort open to both users and developers encouraging open exchange of diagnostic source code and evaluation results from the Coupled Model Intercomparison Project (CMIP) ensemble. This will facilitate and improve ESM evaluation beyond the state-of-the-art and aims at supporting such activities within CMIP and at individual modelling centres. Ultimately, we envisage running the ESMValTool alongside the Earth System Grid Federation (ESGF) as part of a more routine evaluation of CMIP model simulations while utilizing observations available in standard formats (obs4MIPs) or provided by the user. C1 [Eyring, Veronika; Righi, Mattia; Lauer, Axel; Wenzel, Sabrina; Gottschaldt, Klaus-Dirk; Kunert, Dominik; Senftleben, Daniel] Deutsch Zentrum Luft & Raumfahrt DLR, Inst Phys Atmosphare, Oberpfaffenhofen, Germany. [Evaldsson, Martin; Wang, Shiyu] Swedish Meteorol & Hydrol Inst, S-60176 Norrkoping, Sweden. [Jones, Colin] Univ Leeds, Leeds, W Yorkshire, England. [Jones, Colin; Levine, Richard; Martin, Gill; Walton, Jeremy; Williams, Keith D.] Meteorol Off, Hadley Ctr, Exeter, Devon, England. [Anav, Alessandro; Friedlingstein, Pierre] Univ Exeter, Exeter, Devon, England. [Andrews, Oliver] Univ E Anglia, Sch Environm Sci, Tyndall Ctr Climate Change Res, Norwich NR4 7TJ, Norfolk, England. [Cionni, Irene] Energia Sviluppo Econ Sostenibile ENEA, Agenzia Nazl Nuove Tecnol, Rome, Italy. [Davin, Edouard L.] ETH, Zurich, Switzerland. [Deser, Clara; Phillips, Adam S.] Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA. [Ehbrecht, Carsten; Hagemann, Stefan] Deutsch Klimarechenzentrum, Hamburg, Germany. [Gleckler, Peter] Lawrence Livermore Natl Lab, Program Climate Model Diag & Intercomparison, Livermore, CA USA. [Hagemann, Stefan; Loew, Alexander] Max Planck Inst Meteorol, Bundesstr 55, D-20146 Hamburg, Germany. [Juckes, Martin] STFC Rutherford Appleton Lab, British Atmospher Data Ctr, Natl Ctr Atmospher Sci, Didcot, Oxon, England. [Krasting, John; Mason, Erik] NOAA, Geophys Fluid Dynam Lab, Princeton, NJ USA. [Loew, Alexander] Univ Munich, Munich, Germany. [Maekelae, Jarmo] Finnish Meteorol Inst, FIN-00101 Helsinki, Finland. [Mason, Erik] Engility Corp, Chantilly, VA USA. [Read, Simon] Univ Reading, Reading, Berks, England. [Rio, Catherine] Institut Pierre Simon Laplace, Paris, France. [Roehrig, Romain] Meteo France, CNRM GAME, Toulouse, France. [Roehrig, Romain] CNRS, Toulouse, France. [van Ulft, Lambertus H.] Royal Netherlands Meteorol Inst, KNMI, POB 201, NL-3730 AE De Bilt, Netherlands. RP Eyring, V (reprint author), Deutsch Zentrum Luft & Raumfahrt DLR, Inst Phys Atmosphare, Oberpfaffenhofen, Germany. EM veronika.eyring@dlr.de RI Friedlingstein, Pierre/H-2700-2014; Righi, Mattia/I-5120-2013; Eyring, Veronika/O-9999-2016; Makela, Jarmo/H-4154-2016; Davin, Edouard/L-7033-2016; Jones, Chris/I-2983-2014; OI Eyring, Veronika/0000-0002-6887-4885; Makela, Jarmo/0000-0002-8788-3939; Davin, Edouard/0000-0003-3322-9330; Levine, Richard/0000-0003-1210-0415; Gottschaldt, Klaus/0000-0002-2046-6137 FU European Commission's 7th Framework Programme [282672]; "Earth system Model Bias Reduction and assessing Abrupt Climate change (EMBRACE)" project; DLR "Earth System Model Validation (ESMVal)" project; "Klimarelevanz von atmospharischen Spurengasen, Aerosolen und Wolken: Auf dem Weg zu EarthCARE und MERLIN (KliSAW)" project; ESA's Climate Change Initiative Climate Modelling User Group (CMUG) FX The development of the ESMValTool (v1.0) was funded by the European Commission's 7th Framework Programme, under Grant Agreement number 282672, the "Earth system Model Bias Reduction and assessing Abrupt Climate change (EMBRACE)" project and the DLR "Earth System Model Validation (ESMVal)" and "Klimarelevanz von atmospharischen Spurengasen, Aerosolen und Wolken: Auf dem Weg zu EarthCARE und MERLIN (KliSAW)" projects. In addition, financial support for the development of ESMValTool (v1.0) was provided by ESA's Climate Change Initiative Climate Modelling User Group (CMUG). We acknowledge the World Climate Research Program's (WCRP's) Working Group on Coupled Modelling (WGCM), which is responsible for CMIP, and we thank the climate modelling groups for producing and making available their model output. For CMIP the US 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. We thank Bjorn Brotz (DLR, Germany) for his help with the release of the ESMValTool and Clare Enright (UEA, UK) for support with development of the ocean biogeochemistry diagnostics. We are grateful to Patrick Jockel (DLR, Germany), Ron Stouffer (GFDL, USA) and to the two anonymous referees for their constructive comments on the manuscript. NR 199 TC 11 Z9 11 U1 6 U2 13 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1991-959X EI 1991-9603 J9 GEOSCI MODEL DEV JI Geosci. Model Dev. PY 2016 VL 9 IS 5 BP 1747 EP 1802 DI 10.5194/gmd-9-1747-2016 PG 56 WC Geosciences, Multidisciplinary SC Geology GA DN3BR UT WOS:000376937800006 ER PT J AU Goldberg, DN Narayanan, HK Hascoet, L Utke, J AF Goldberg, Daniel N. Narayanan, Hari Krishna Hascoet, Laurent Utke, Jean TI An optimized treatment for algorithmic differentiation of an important glaciological fixed-point problem SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID ANTARCTIC ICE-SHEET; PINE ISLAND GLACIER; WEST ANTARCTICA; BASAL FRICTION; HIGHER-ORDER; FLOW MODEL; INITIAL CONDITIONS; DATA ASSIMILATION; ADJOINT MODEL; STREAM-E AB We apply an optimized method to the adjoint generation of a time-evolving land ice model through algorithmic differentiation (AD). The optimization involves a special treatment of the fixed-point iteration required to solve the nonlinear stress balance, which differs from a straight-forward application of AD software, and leads to smaller memory requirements and in some cases shorter computation times of the adjoint. The optimization is done via implementation of the algorithm of Christianson (1994) for reverse accumulation of fixed-point problems, with the AD tool OpenAD. For test problems, the optimized adjoint is shown to have far lower memory requirements, potentially enabling larger problem sizes on memory-limited machines. In the case of the land ice model, implementation of the algorithm allows further optimization by having the adjoint model solve a sequence of linear systems with identical (as opposed to varying) matrices, greatly improving performance. The methods introduced here will be of value to other efforts applying AD tools to ice models, particularly ones which solve a hybrid shallow ice/shallow shelf approximation to the Stokes equations. C1 [Goldberg, Daniel N.] Univ Edinburgh, Sch GeoSci, Edinburgh, Midlothian, Scotland. [Narayanan, Hari Krishna] Argonne Natl Lab, Div Math & Comp Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Hascoet, Laurent] INRIA Sophia Antipolis, Valbonne, France. [Utke, Jean] Allstate Insurance Co, Northbrook, IL USA. RP Goldberg, DN (reprint author), Univ Edinburgh, Sch GeoSci, Edinburgh, Midlothian, Scotland. EM dan.goldberg@ed.ac.uk FU NERC [NE/M003590/1]; ARCHER Embedded CSE support grant [eCSE03-09]; US Department of Energy, Office of Science [DE-AC02-06CH11357] FX This work was made possible in part through a SAGES (Scottish Alliance for Geoscience, Environment and Society) travel grant for early career exchange, NERC grant NE/M003590/1, ARCHER Embedded CSE support grant eCSE03-09, and by a grant from the US Department of Energy, Office of Science, under contract DE-AC02-06CH11357. We are grateful for valuable input from Editor Ham, Referee Christianson, and one anonymous referee. Additionally the authors are grateful for valuable input from B. Smith, J. Brown, and P. Heimbach. NR 54 TC 0 Z9 0 U1 0 U2 1 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1991-959X EI 1991-9603 J9 GEOSCI MODEL DEV JI Geosci. Model Dev. PY 2016 VL 9 IS 5 BP 1891 EP 1904 DI 10.5194/gmd-9-1891-2016 PG 14 WC Geosciences, Multidisciplinary SC Geology GA DN3BR UT WOS:000376937800010 ER PT J AU Eyring, V Bony, S Meehl, GA Senior, CA Stevens, B Stouffer, RJ Taylor, KE AF Eyring, Veronika Bony, Sandrine Meehl, Gerald A. Senior, Catherine A. Stevens, Bjorn Stouffer, Ronald J. Taylor, Karl E. TI Overview of the Coupled Model Intercomparison Project Phase 6 (CMIP6) experimental design and organization SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID CLIMATE-CHANGE RESEARCH; CARBON-DIOXIDE; CIRCULATION; SCENARIOS; CO2 AB By coordinating the design and distribution of global climate model simulations of the past, current, and future climate, the Coupled Model Intercomparison Project (CMIP) has become one of the foundational elements of climate science. However, the need to address an ever-expanding range of scientific questions arising from more and more research communities has made it necessary to revise the organization of CMIP. After a long and wide community consultation, a new and more federated structure has been put in place. It consists of three major elements: (1) a handful of common experiments, the DECK (Diagnostic, Evaluation and Characterization of Klima) and CMIP historical simulations (1850-near present) that will maintain continuity and help document basic characteristics of models across different phases of CMIP; (2) common standards, coordination, infrastructure, and documentation that will facilitate the distribution of model outputs and the characterization of the model ensemble; and (3) an ensemble of CMIP-Endorsed Model Intercomparison Projects (MIPs) that will be specific to a particular phase of CMIP (now CMIP6) and that will build on the DECK and CMIP historical simulations to address a large range of specific questions and fill the scientific gaps of the previous CMIP phases. The DECK and CMIP historical simulations, together with the use of CMIP data standards, will be the entry cards for models participating in CMIP. Participation in CMIP6-Endorsed MIPs by individual modelling groups will be at their own discretion and will depend on their scientific interests and priorities. With the Grand Science Challenges of the World Climate Research Programme (WCRP) as its scientific backdrop, CMIP6 will address three broad questions: - How does the Earth system respond to forcing? - What are the origins and consequences of systematic model biases? - How can we assess future climate changes given internal climate variability, predictability, and uncertainties in scenarios? This CMIP6 overview paper presents the background and rationale for the new structure of CMIP, provides a detailed description of the DECK and CMIP6 historical simulations, and includes a brief introduction to the 21 CMIP6-Endorsed MIPs. C1 [Eyring, Veronika] Deutsch Zentrum Luft & Raumfahrt DLR, Inst Phys Atmosphare, Oberpfaffenhofen, Germany. [Bony, Sandrine] Univ Paris 06, CNRS, IPSL, LMD, Paris, France. [Meehl, Gerald A.] NCAR, Boulder, CO USA. [Senior, Catherine A.] Met Off Hadley Ctr, Exeter, Devon, England. [Stevens, Bjorn] Max Planck Inst Meteorol, Bundesstr 55, D-20146 Hamburg, Germany. [Stouffer, Ronald J.] NOAA, Geophys Fluid Dynam Lab, Princeton, NJ USA. [Taylor, Karl E.] Lawrence Livermore Natl Lab, PCMDI, Livermore, CA USA. RP Eyring, V (reprint author), Deutsch Zentrum Luft & Raumfahrt DLR, Inst Phys Atmosphare, Oberpfaffenhofen, Germany. EM veronika.eyring@dlr.de RI Taylor, Karl/F-7290-2011; Eyring, Veronika/O-9999-2016; Stevens, Bjorn/A-1757-2013; OI Taylor, Karl/0000-0002-6491-2135; Eyring, Veronika/0000-0002-6887-4885; Stevens, Bjorn/0000-0003-3795-0475; Bony, Sandrine/0000-0002-4791-4438 FU Regional and Global Climate Modeling Program (RGCM) of the U.S. Department of Energy's Office of Biological & Environmental Research (BER) [DE-FC02-97ER62402]; U.S. National Science Foundation; National Science Foundation FX We thank the scientific community for their engagement in the definition of CMIP6 and for the broad participation in the CMIP5 survey in 2013. We thank the co-chairs and steering committee members of the CMIP6-Endorsed MIPs for their continuous engagement in defining CMIP6, and the modelling groups and wider community for reviewing the CMIP6 design and organization. We thank the WGCM Infrastructure Panel (WIP) for overseeing the CMIP6 infrastructure, Martin Juckes for taking the lead in preparing the CMIP6 data request, and the group of scientists who are producing forcing datasets for CMIP6. Thanks to Jonathan Gregory for raising awareness about the treatment of volcanic forcing in the pre-industrial control experiment and its consequence for sea level changes, and to Pierre Friedlingstein, George Hurtt, Chris Jones, and David Lawrence for help in defining carbon cycle and land-use specifications in the DECK experiments and CMIP6 historical simulations. Norbert Noreiks is thanked for help in drafting the figures. Thanks to our topical editor Julia Hargreaves, to Gavin Schmidt and the other two anonymous reviewers, and to everyone who contributed to the open discussions for constructive comments. GM and KET were supported by the Regional and Global Climate Modeling Program (RGCM) of the U.S. Department of Energy's Office of Biological & Environmental Research (BER) (through Cooperative Agreement no. DE-FC02-97ER62402 for GM), and GM received additional support from the U.S. National Science Foundation. The National Center for Atmospheric Research is sponsored by the National Science Foundation. NR 47 TC 33 Z9 33 U1 7 U2 21 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1991-959X EI 1991-9603 J9 GEOSCI MODEL DEV JI Geosci. Model Dev. PY 2016 VL 9 IS 5 BP 1937 EP 1958 DI 10.5194/gmd-9-1937-2016 PG 22 WC Geosciences, Multidisciplinary SC Geology GA DN3BR UT WOS:000376937800013 ER PT J AU Zhao, C Huang, MY Fast, JD Berg, LK Qian, Y Guenther, A Gu, DS Shrivastava, M Liu, Y Walters, S Pfister, G Jin, JM Shilling, JE Warneke, C AF Zhao, Chun Huang, Maoyi Fast, Jerome D. Berg, Larry K. Qian, Yun Guenther, Alex Gu, Dasa Shrivastava, Manish Liu, Ying Walters, Stacy Pfister, Gabriele Jin, Jiming Shilling, John E. Warneke, Carsten TI Sensitivity of biogenic volatile organic compounds to land surface parameterizations and vegetation distributions in California SO GEOSCIENTIFIC MODEL DEVELOPMENT LA English DT Article ID COMMUNITY CLIMATE MODEL; FAIR-WEATHER CBL; ISOPRENE EMISSIONS; MONOTERPENE EMISSIONS; HYDROCARBON EMISSIONS; UNITED-STATES; SOA FORMATION; AEROSOLS; OZONE; ATMOSPHERE AB Current climate models still have large uncertainties in estimating biogenic trace gases, which can significantly affect atmospheric chemistry and secondary aerosol formation that ultimately influences air quality and aerosol radiative forcing. These uncertainties result from many factors, including uncertainties in land surface processes and specification of vegetation types, both of which can affect the simulated near-surface fluxes of biogenic volatile organic compounds (BVOCs). In this study, the latest version of Model of Emissions of Gases and Aerosols from Nature (MEGAN v2.1) is coupled within the land surface scheme CLM4 (Community Land Model version 4.0) in the Weather Research and Forecasting model with chemistry (WRF-Chem). In this implementation, MEGAN v2.1 shares a consistent vegetation map with CLM4 for estimating BVOC emissions. This is unlike MEGAN v2.0 in the public version of WRF-Chem that uses a stand-alone vegetation map that differs from what is used by land surface schemes. This improved modeling framework is used to investigate the impact of two land surface schemes, CLM4 and Noah, on BVOCs and examine the sensitivity of BVOCs to vegetation distributions in California. The measurements collected during the Carbonaceous Aerosol and Radiative Effects Study (CARES) and the California Nexus of Air Quality and Climate Experiment (CalNex) conducted in June of 2010 provided an opportunity to evaluate the simulated BVOCs. Sensitivity experiments show that land surface schemes do influence the simulated BVOCs, but the impact is much smaller than that of vegetation distributions. This study indicates that more effort is needed to obtain the most appropriate and accurate land cover data sets for climate and air quality models in terms of simulating BVOCs, oxidant chemistry and, consequently, secondary organic aerosol formation. C1 [Zhao, Chun; Huang, Maoyi; Fast, Jerome D.; Berg, Larry K.; Qian, Yun; Shrivastava, Manish; Liu, Ying; Shilling, John E.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Guenther, Alex; Gu, Dasa] Univ Calif Irvine, Dept Earth Syst Sci, Irvine, CA USA. [Walters, Stacy; Pfister, Gabriele] Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA. [Jin, Jiming] Utah State Univ, Dept Watershed Sci & Plants, Dept Soils, Logan, UT 84322 USA. [Jin, Jiming] Utah State Univ, Dept Climate, Logan, UT 84322 USA. [Warneke, Carsten] Natl Ocean & Atmospher Adm, Earth Syst Res Lab, Boulder, CO USA. [Warneke, Carsten] Univ Colorado, CIRES, Boulder, CO 80309 USA. RP Zhao, C (reprint author), Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. EM chun.zhao@pnnl.gov RI qian, yun/E-1845-2011; Gu, Dasa/I-1005-2014; Shilling, John/L-6998-2015; Huang, Maoyi/I-8599-2012; Manager, CSD Publications/B-2789-2015 OI Gu, Dasa/0000-0002-5663-1675; Shilling, John/0000-0002-3728-0195; Huang, Maoyi/0000-0001-9154-9485; FU U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research's Atmospheric Systems Research (ASR) Program; Atmospheric Radiation Measurement (ARM) Climate Research Facility; US NOAA's Atmospheric Composition and Climate Program [NA11OAR4310160]; Office of Science of the U.S. Department of Energy; DOE by Battelle Memorial Institute [DE-AC05-76RL01830]; National Science Foundation FX This work was supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research's Atmospheric Systems Research (ASR) Program and Atmospheric Radiation Measurement (ARM) Climate Research Facility. A portion of this research was supported by the US NOAA's Atmospheric Composition and Climate Program (NA11OAR4310160). The simulations required for this work were performed on the National Energy Research Scientific Computing Center, supported by the Office of Science of the U.S. Department of Energy. We acknowledge Tom Jobson and Bentram Knighton for their measurements during the CARES campaign. The Pacific Northwest National Laboratory is operated for DOE by Battelle Memorial Institute under contract DE-AC05-76RL01830. NCAR is operated by the University Corporation of Atmospheric Research under sponsorship of the National Science Foundation. NR 70 TC 2 Z9 2 U1 7 U2 18 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1991-959X EI 1991-9603 J9 GEOSCI MODEL DEV JI Geosci. Model Dev. PY 2016 VL 9 IS 5 BP 1959 EP 1976 DI 10.5194/gmd-9-1959-2016 PG 18 WC Geosciences, Multidisciplinary SC Geology GA DN3BR UT WOS:000376937800014 ER PT B AU Omitaomu, OA AF Omitaomu, Olufemi A. BE Badiru, AB Racz, L TI Energy systems measurements SO HANDBOOK OF MEASUREMENTS: BENCHMARKS FOR SYSTEMS ACCURACY AND PRECISION SE Industrial Innovation Series LA English DT Article; Book Chapter ID SUPPORT VECTOR REGRESSION; HILBERT SPECTRUM; PARAMETERS; SELECTION; NOISE C1 [Omitaomu, Olufemi A.] Oak Ridge Natl Lab, Computat Sci & Engn Div, Oak Ridge, TN USA. RP Omitaomu, OA (reprint author), Oak Ridge Natl Lab, Computat Sci & Engn Div, Oak Ridge, TN USA. NR 48 TC 0 Z9 0 U1 0 U2 0 PU CRC PRESS-TAYLOR & FRANCIS GROUP PI BOCA RATON PA 6000 BROKEN SOUND PARKWAY NW, STE 300, BOCA RATON, FL 33487-2742 USA BN 978-1-4822-2523-5; 978-1-4822-2522-8 J9 IND INNOV SER PY 2016 VL 37 BP 151 EP 179 PG 29 WC Management; Operations Research & Management Science SC Business & Economics; Operations Research & Management Science GA BE7NG UT WOS:000375598500008 ER PT J AU Chen, W Pohls, JH Hautier, G Broberg, D Bajaj, S Aydemir, U Gibbs, ZM Zhu, H Asta, M Snyder, GJ Meredig, B White, MA Persson, K Jain, A AF Chen, Wei Pohls, Jan-Hendrik Hautier, Geoffroy Broberg, Danny Bajaj, Saurabh Aydemir, Umut Gibbs, Zachary M. Zhu, Hong Asta, Mark Snyder, G. Jeffrey Meredig, Bryce White, Mary Anne Persson, Kristin Jain, Anubhav TI Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Article ID BULK THERMOELECTRICS; THERMAL-CONDUCTIVITY; EFFECTIVE-MASS; PERFORMANCE; CRYSTAL; TRANSPORT; DESIGN; FIGURE; OXIDES; MERIT AB We present an overview and preliminary analysis of computed thermoelectric properties for more than 48 000 inorganic compounds from the Materials Project (MP). We compare our calculations with available experimental data to evaluate the accuracy of different approximations in predicting thermoelectric properties. We observe fair agreement between experiment and computation for the maximum Seebeck coefficient determined with MP band structures and the BoltzTraP code under a constant relaxation time approximation (R-2 = 0.79). We additionally find that scissoring the band gap to the experimental value improves the agreement. We find that power factors calculated with a constant and universal relaxation time approximation show much poorer agreement with experiment (R-2 = 0.33). We test two minimum thermal conductivity models (Clarke and Cahill-Pohl), finding that both these models reproduce measured values fairly accurately (R-2 = 0.82) using parameters obtained from computation. Additionally, we analyze this data set to gain broad insights into the effects of chemistry, crystal structure, and electronic structure on thermoelectric properties. For example, our computations indicate that oxide band structures tend to produce lower power factors than those of sulfides, selenides, and tellurides, even under the same doping and relaxation time constraints. We also list families of compounds identified to possess high valley degeneracies. Finally, we present a clustering analysis of our results. We expect that these studies should help guide and assess future high-throughput computational screening studies of thermoelectric materials. C1 [Chen, Wei; Bajaj, Saurabh; Persson, Kristin; Jain, Anubhav] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Chen, Wei] IIT, Dept Mech Mat & Aerosp Engn, Chicago, IL 60616 USA. [Pohls, Jan-Hendrik; White, Mary Anne] Dalhousie Univ, Dept Phys & Atmospher Sci, Halifax, NS B3H 4R2, Canada. [Hautier, Geoffroy] Catholic Univ Louvain, Inst Condensed Matter & Nanosci IMCN, Chemin Etoiles 8,Bte L7-03-01, B-1348 Louvain La Neuve, Belgium. [Broberg, Danny; Asta, Mark; Persson, Kristin] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Bajaj, Saurabh; Aydemir, Umut; Gibbs, Zachary M.; Snyder, G. Jeffrey] CALTECH, Mat Sci, Pasadena, CA 91125 USA. [Aydemir, Umut; Snyder, G. Jeffrey] Northwestern Univ, Dept Mat Sci & Engn, 2220 Campus Dr, Evanston, IL 60208 USA. [Zhu, Hong] Shanghai Jiao Tong Univ, Univ Michigan Shanghai Jiao Tong Univ Joint Inst, Shanghai 200240, Peoples R China. [Meredig, Bryce] Citrine Informat, Redwood City, CA 94063 USA. RP Jain, A (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM AJain@lbl.gov RI Snyder, G. Jeffrey/E-4453-2011; Chen, Wei/B-7574-2009; Chen, Wei/B-3045-2012 OI Snyder, G. Jeffrey/0000-0003-1414-8682; Chen, Wei/0000-0002-1135-7721 FU Materials Project - Department of Energy Basic Energy Sciences program [EDCBEE]; DOE [DE-AC02-05CH11231]; NSERC CREATE DREAMS (Dalhousie University Research in Energy, Advanced Materials and Sustainability); Scientific and Technological Research Council of Turkey; European Union Marie Curie Career Integration (CIG) grant HTforTCOs [PCIG11-GA-2012-321988]; Office of Science of the U.S. Department of Energy; F. R. S.-FNRS FX This work was intellectually led by the U.S. Department of Energy, Office of Basic Energy Sciences, Early Career Research Program. Additional funding was provided by the Materials Project, which is supported by the Department of Energy Basic Energy Sciences program under Grant No. EDCBEE, DOE Contract DE-AC02-05CH11231. J-HP and MAW are grateful to the NSERC CREATE DREAMS (Dalhousie University Research in Energy, Advanced Materials and Sustainability) for funding. U.A. acknowledges the financial assistance of The Scientific and Technological Research Council of Turkey. G. H. acknowledges the F. R. S.-FNRS and the European Union Marie Curie Career Integration (CIG) grant HTforTCOs PCIG11-GA-2012-321988 for financial support. 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. NR 104 TC 8 Z9 8 U1 17 U2 31 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 2016 VL 4 IS 20 BP 4414 EP 4426 DI 10.1039/c5tc04339e PG 13 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DN5WC UT WOS:000377141300008 ER PT J AU Mudryk, Y Paudyal, D Pathak, AK Pecharsky, VK Gschneidner, KA AF Mudryk, Y. Paudyal, D. Pathak, A. K. Pecharsky, V. K. Gschneidner, K. A., Jr. TI Balancing structural distortions via competing 4f and itinerant interactions: a case of polymorphism in magnetocaloric HoCo2 SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Article ID 4.2 DEGREES K; RARE-EARTH; INTERMETALLIC COMPOUNDS; MAGNETIC-PROPERTIES; MAGNETOELASTIC PROPERTIES; ELECTRICAL-RESISTIVITY; THERMAL-PROPERTIES; RANDOM ANISOTROPY; SINGLE-CRYSTALS; RCO2 COMPOUNDS AB The nature of multiple magnetostructural transformations in HoCo2 has been studied by employing magnetic and specific heat measurements, temperature and magnetic field dependent X-ray powder diffraction, and first-principles calculations. Unexpected increase of magnetization observed below the spin-reorientation temperature (T-SR) suggests that the low-temperature transition involves a reduction of Co moment. First principles calculations confirm that the paramagnetic cubic to ferrimagnetic tetragonal transformation at T-C is assisted by itinerant electron metamagnetism, and that the reduction of Co moment in HoCo2 occurs in parallel with the ferrimagnetic tetragonal to the nearly ferromagnetic orthorhombic transformation at T-SR via the rearrangement of both 3d states of Co and 5d states of Ho. The ac magnetic susceptibility measurements show significant magnetic frustration below T-C. In contrast to earlier reports neither ac nor dc magnetic susceptibilities show anomalies in the paramagnetic region obeying the Curie-Weiss law. C1 [Mudryk, Y.; Paudyal, D.; Pathak, A. K.; Pecharsky, V. K.; Gschneidner, K. A., Jr.] Iowa State Univ, Div Mat Sci & Engn, Ames Lab, US DOE, Ames, IA 50011 USA. [Pecharsky, V. K.; Gschneidner, K. A., Jr.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. RP Mudryk, Y (reprint author), Iowa State Univ, Div Mat Sci & Engn, Ames Lab, US DOE, Ames, IA 50011 USA. EM slavkomk@ameslab.gov FU U. S. Department of Energy by Iowa State University of Science and Technology [DE-AC02-07CH11358]; Department of Energy, Office of Basic Energy Sciences, Materials Sciences Division FX The Ames Laboratory is operated for the U. S. Department of Energy by Iowa State University of Science and Technology under contract No. DE-AC02-07CH11358. This work was supported by the Department of Energy, Office of Basic Energy Sciences, Materials Sciences Division. The authors thank Mr Prathamesh Patil for taking SEM images. NR 66 TC 1 Z9 1 U1 6 U2 13 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 2016 VL 4 IS 20 BP 4521 EP 4531 DI 10.1039/c6tc00867d PG 11 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DN5WC UT WOS:000377141300020 ER PT J AU Li, YW Singh, DJ Du, MH Xu, QL Zhang, LJ Zheng, WT Ma, YM AF Li, Yuwei Singh, David J. Du, Mao-Hua Xu, Qiaoling Zhang, Lijun Zheng, Weitao Ma, Yanming TI Design of ternary alkaline-earth metal Sn(II) oxides with potential good p-type conductivity SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Article ID TIN MONOXIDE; HALIDE PEROVSKITES; THIN-FILMS; AB-INITIO; TRANSPARENT; SEMICONDUCTOR; SNO; PREDICTION; MODEL AB Oxides with good p-type conductivity have been long sought after to achieve high performance all-oxide optoelectronic devices. Divalent Sn(II) based oxides are promising candidates because of their rather dispersive upper valence bands caused by the Sn-5s/O-2p anti-bonding hybridization. There are so far few known Sn(II) oxides being p-type conductive suitable for device applications. Here, we present via first-principles global optimization structure searches a material design study for a hitherto unexplored Sn(II)-based system, ternary alkaline-earth metal Sn(II) oxides in the stoichiometry of MSn2O3 (M = Mg, Ca, Sr, Ba). We identify two stable compounds of SrSn2O3 and BaSn2O3, which can be stabilized by Sn-rich conditions in phase stability diagrams. Their structures follow the Zintl behaviour and consist of basic structural motifs of SnO3 tetrahedra. Unexpectedly they show distinct electronic properties with band gaps ranging from 1.90 (BaSn2O3) to 3.15 (SrSn2O3) eV, and hole effective masses ranging from 0.87 (BaSn2O3) to above 6.0 (SrSn2O3) m(0). Further exploration of metastable phases indicates a wide tunability of electronic properties controlled by the details of the bonding between the basic structural motifs. This suggests further exploration of alkaline-earth metal Sn(II) oxides for potential applications requiring good p-type conductivity such as transparent conductors and photovoltaic absorbers. C1 [Li, Yuwei; Zhang, Lijun; Ma, Yanming] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China. [Singh, David J.] Univ Missouri, Dept Phys & Astron, Columbia, MO 65211 USA. [Du, Mao-Hua] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Xu, Qiaoling; Zhang, Lijun; Zheng, Weitao] Jilin Univ, Coll Mat Sci & Engn, Changchun 130012, Peoples R China. [Xu, Qiaoling; Zhang, Lijun; Zheng, Weitao] Jilin Univ, Key Lab Automobile Mat MOE, Changchun 130012, Peoples R China. RP Zhang, LJ; Ma, YM (reprint author), Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China.; Zhang, LJ (reprint author), Jilin Univ, Coll Mat Sci & Engn, Changchun 130012, Peoples R China.; Zhang, LJ (reprint author), Jilin Univ, Key Lab Automobile Mat MOE, Changchun 130012, Peoples R China. EM lijun_zhang@jlu.edu.cn; mym@jlu.edu.cn RI Ma, Yanming/A-4982-2009; Du, Mao-Hua/B-2108-2010; Zhang, Lijun/F-7710-2011; Ma, Yanming/A-7297-2008; OI Du, Mao-Hua/0000-0001-8796-167X; Ma, Yanming/0000-0003-3711-0011; zheng, weitao/0000-0002-9028-278X FU National Natural Science Foundation of China [11274136, 11534003]; Ministry of Education; Postdoctoral Science Foundation of China [2013M541283]; Recruitment Program of Global Youth Experts in China; U.S. Department of Energy, Basic Energy Sciences; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division FX The work at Jilin Univ. is supported by the funding of National Natural Science Foundation of China under Grant No. 11274136 and 11534003, 2012 Changjiang Scholar of Ministry of Education and the Postdoctoral Science Foundation of China under grant 2013M541283. L. Z. acknowledges funding support from the Recruitment Program of Global Youth Experts in China. D. J. S. is supported by the U.S. Department of Energy, Basic Energy Sciences through the computational synthesis of materials software project. M.-H. D. was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Part of calculations was performed in the high performance computing center of Jilin University. NR 56 TC 2 Z9 2 U1 14 U2 19 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 2016 VL 4 IS 20 BP 4592 EP 4599 DI 10.1039/c6tc00996d PG 8 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DN5WC UT WOS:000377141300028 ER PT J AU Ling, JL Ryan, KJ Bodart, J Eaton, JK AF Ling, Julia Ryan, Kevin J. Bodart, Julien Eaton, John K. TI Analysis of Turbulent Scalar Flux Models for a Discrete Hole Film Cooling Flow SO JOURNAL OF TURBOMACHINERY-TRANSACTIONS OF THE ASME LA English DT Article ID TURBINE-BLADES; PRANDTL NUMBER; TRANSPORT; DIFFUSIVITY; COMPUTATION AB Algebraic closures for the turbulent scalar fluxes were evaluated for a discrete hole film cooling geometry using the results from a high-fidelity large eddy simulation (LES). Several models for the turbulent scalar fluxes exist, including the widely used gradient diffusion hypothesis (GDH), the generalized GDH (GGDH), and the higher-order GDH (HOGGDH). By analyzing the results from the LES, it was possible to isolate the error due to these turbulent mixing models. Distributions of the turbulent diffusivity, turbulent viscosity, and turbulent Prandtl number were extracted from the LES results. It was shown that the turbulent Prandtl number varies significantly spatially, undermining the applicability of the Reynolds analogy for this flow. The LES velocity field and Reynolds stresses were fed into a Reynolds-averaged Navier-Stokes (RANS) solver to calculate the fluid temperature distribution. This analysis revealed in which regions of the flow various modeling assumptions were invalid and what effect those assumptions had on the predicted temperature distribution. C1 [Ling, Julia; Ryan, Kevin J.; Eaton, John K.] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA. [Bodart, Julien] Univ Toulouse, ISAE, F-31400 Toulouse, France. [Ling, Julia] Sandia Natl Labs, Livermore, CA 94550 USA. RP Ling, JL (reprint author), Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA.; Ling, JL (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA. EM julial@stanford.edu FU NSF; Honeywell Corporation FX J. Ling was funded through an NSF graduate research fellowship at the time that this work was undertaken. K. J. Ryan and the LES work of J. Bodart are funded by Honeywell Corporation. NR 21 TC 1 Z9 1 U1 4 U2 6 PU ASME PI NEW YORK PA TWO PARK AVE, NEW YORK, NY 10016-5990 USA SN 0889-504X EI 1528-8900 J9 J TURBOMACH JI J. Turbomach.-Trans. ASME PD JAN PY 2016 VL 138 IS 1 AR 011006 DI 10.1115/1.4031698 PG 7 WC Engineering, Mechanical SC Engineering GA DN5VF UT WOS:000377138600006 ER PT J AU Akin, C Feldman, LC Durand, C Hus, SM Li, AP Hui, HY Filler, MA Yi, JG Shan, JW AF Akin, Cevat Feldman, Leonard C. Durand, Corentin Hus, Saban M. Li, An-Ping Hui, Ho Yee Filler, Michael A. Yi, Jingang Shan, Jerry W. TI High-throughput electrical measurement and microfluidic sorting of semiconductor nanowires SO LAB ON A CHIP LA English DT Article ID WALLED CARBON NANOTUBES; CELL-SEPARATION; NANOMATERIALS; NANOSENSORS; PARTICLES AB Existing nanowire electrical characterization tools not only are expensive and require sophisticated facilities, but are far too slow to enable statistical characterization of highly variable samples. They are also generally not compatible with further sorting and processing of nanowires. Here, we demonstrate a high-throughput, solution-based electro-orientation-spectroscopy (EOS) method, which is capable of automated electrical characterization of individual nanowires by direct optical visualization of their alignment behavior under spatially uniform electric fields of different frequencies. We demonstrate that EOS can quantitatively characterize the electrical conductivities of nanowires over a 6-order-of-magnitude range (10(-5) to 10 S m(-1), corresponding to typical carrier densities of 10(10)-10(16) cm(-3)), with different fluids used to suspend the nanowires. By implementing EOS in a simple microfluidic device, continuous electrical characterization is achieved, and the sorting of nanowires is demonstrated as a proof-of-concept. With measurement speeds two orders of magnitude faster than direct-contact methods, the automated EOS instrument enables for the first time the statistical characterization of highly variable 1D nanomaterials. C1 [Akin, Cevat; Yi, Jingang; Shan, Jerry W.] Rutgers State Univ, Dept Mech & Aerosp Engn, Piscataway, NJ 08854 USA. [Feldman, Leonard C.; Shan, Jerry W.] Rutgers State Univ, Inst Adv Mat Devices & Nanotechnol, Piscataway, NJ 08854 USA. [Durand, Corentin; Hus, Saban M.; Li, An-Ping] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Hui, Ho Yee; Filler, Michael A.] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA. RP Shan, JW (reprint author), Rutgers State Univ, Dept Mech & Aerosp Engn, Piscataway, NJ 08854 USA.; Shan, JW (reprint author), Rutgers State Univ, Inst Adv Mat Devices & Nanotechnol, Piscataway, NJ 08854 USA. EM jshan@jove.rutgers.edu RI Hus, Saban/J-3318-2016; Li, An-Ping/B-3191-2012; OI Hus, Saban/0000-0002-3410-9878; Li, An-Ping/0000-0003-4400-7493; Hui, Ho Yee/0000-0002-0100-7357 FU National Science Foundation [CBET 0644719, CBET 1150755]; Chemical and Biological Technologies Department of the Defense Threat Reduction Agency (DTRA-CB) [BA12PHM123]; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX This work of CA and JWS was supported in part by the National Science Foundation (CBET 0644719) and by the Chemical and Biological Technologies Department of the Defense Threat Reduction Agency (DTRA-CB) via grant BA12PHM123 in the "Dynamic Multifunctional Materials for a Second Skin D[MS]2" program. HYH and MAF acknowledge the support of the National Science Foundation (CBET 1150755). Four-probe STM measurements (C. D., S. M. H., and A.-P. L.) were 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 40 TC 0 Z9 0 U1 7 U2 14 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1473-0197 EI 1473-0189 J9 LAB CHIP JI Lab Chip PY 2016 VL 16 IS 11 BP 2126 EP 2134 DI 10.1039/c6lc00217j PG 9 WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience & Nanotechnology SC Biochemistry & Molecular Biology; Chemistry; Science & Technology - Other Topics GA DN5DR UT WOS:000377087000017 PM 27171977 ER PT J AU Petkov, V Prasai, B Shan, SY Ren, Y Wu, JF Cronk, H Luo, J Zhong, CJ AF Petkov, Valeri Prasai, Binay Shan, Shiyao Ren, Yang Wu, Jinfang Cronk, Hannah Luo, Jin Zhong, Chuan-Jian TI Structural dynamics and activity of nanocatalysts inside fuel cells by in operando atomic pair distribution studies SO NANOSCALE LA English DT Article ID OXYGEN REDUCTION REACTION; PT-M M; INTERMETALLIC COMPOUNDS; ELECTRONIC-STRUCTURE; GOLD CLUSTERS; CATALYSTS; ELECTROCATALYSTS; ALLOY; NANOPARTICLES; TRANSITION AB Here we present the results from a study aimed at clarifying the relationship between the atomic structure and activity of nanocatalysts for chemical reactions driving fuel cells, such as the oxygen reduction reaction (ORR). In particular, using in operando high-energy X-ray diffraction (HE-XRD) we tracked the evolution of the atomic structure and activity of noble metal-transition metal (NM-TM) nanocatalysts for ORR as they function at the cathode of a fully operational proton exchange membrane fuel cell (PEMFC). Experimental HE-XRD data were analysed in terms of atomic pair distribution functions (PDFs) and compared to the current output of the PEMFC, which was also recorded during the experiments. The comparison revealed that under actual operating conditions, NM-TM nanocatalysts can undergo structural changes that differ significantly in both length-scale and dynamics and so can suffer losses in their ORR activity that differ significantly in both character and magnitude. Therefore we argue that strategies for reducing ORR activity losses should implement steps for achieving control not only over the length but also over the time-scale of the structural changes of NM-TM NPs that indeed occur during PEMFC operation. Moreover, we demonstrate how such a control can be achieved and thereby the performance of PEMFCs improved considerably. Last but not least, we argue that the unique capabilities of in operando HE-XRD coupled to atomic PDF analysis to characterize active nanocatalysts inside operating fuel cells both in a time-resolved manner and with atomic level resolution, i.e. in 4D, can serve well the ongoing search for nanocatalysts that deliver more with less platinum. C1 [Petkov, Valeri; Prasai, Binay] Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48858 USA. [Shan, Shiyao; Wu, Jinfang; Cronk, Hannah; Luo, Jin; Zhong, Chuan-Jian] SUNY Binghamton, Dept Chem, Binghamton, NY 13902 USA. [Ren, Yang] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. RP Petkov, V (reprint author), Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48858 USA.; Zhong, CJ (reprint author), SUNY Binghamton, Dept Chem, Binghamton, NY 13902 USA. EM petko1vg@cmich.edu; cjzhong@binghamton.edu FU DOE-BES Grant [DE-SC0006877]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX The work described in this paper was supported by DOE-BES Grant DE-SC0006877. Also, 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 83 TC 0 Z9 0 U1 17 U2 35 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 2016 VL 8 IS 20 BP 10749 EP 10767 DI 10.1039/c6nr01112h PG 19 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DN5VX UT WOS:000377140700031 PM 27160891 ER PT J AU Flege, JI Hocker, J Kaemena, B Mentes, TO Sala, A Locatelli, A Gangopadhyay, S Sadowski, JT Senanayake, SD Falta, J AF Flege, Jan Ingo Hoecker, Jan Kaemena, Bjoern Mentes, T. Onur Sala, Alessandro Locatelli, Andrea Gangopadhyay, Subhashis Sadowski, Jerzy T. Senanayake, Sanjaya D. Falta, Jens TI Growth and characterization of epitaxially stabilized ceria(001) nanostructures on Ru(0001) SO NANOSCALE LA English DT Article ID SCANNING-TUNNELING-MICROSCOPY; CERIUM OXIDE LAYERS; ELECTRON-DIFFRACTION; THERMAL-PROPERTIES; DEFECT STRUCTURE; THIN-FILMS; CEO2; OXIDATION; SURFACE; MORPHOLOGY AB We have studied (001) surface terminated cerium oxide nanoparticles grown on a ruthenium substrate using physical vapor deposition. Their morphology, shape, crystal structure, and chemical state are determined by low-energy electron microscopy and micro-diffraction, scanning probe microscopy, and synchrotron-based X-ray absorption spectroscopy. Square islands are identified as CeO2 nanocrystals exhibiting a (001) oriented top facet of varying size; they have a height of about 7 to 10 nm and a side length between about 50 and 500 nm, and are terminated with a p(2 x 2) surface reconstruction. Micro-illumination electron diffraction reveals the existence of a coincidence lattice at the interface to the ruthenium substrate. The orientation of the side facets of the rod-like particles is identified as (111); the square particles are most likely of cuboidal shape, exhibiting (100) oriented side facets. The square and needle-like islands are predominantly found at step bunches and may be grown exclusively at temperatures exceeding 1000 degrees C. C1 [Flege, Jan Ingo; Hoecker, Jan; Kaemena, Bjoern; Falta, Jens] Univ Bremen, Inst Solid State Phys, Otto Hahn Allee 1, D-28359 Bremen, Germany. [Flege, Jan Ingo; Falta, Jens] Univ Bremen, MAPEX Ctr Mat & Proc, D-28359 Bremen, Germany. [Mentes, T. Onur; Sala, Alessandro; Locatelli, Andrea] Elettra Sincrotrone Trieste SCpA, SS 14 Km 163,5 AREA Sci Pk, I-34149 Trieste, Italy. [Gangopadhyay, Subhashis] BITS Pilani, Dept Phys, Pilani 333031, Rajasthan, India. [Sadowski, Jerzy T.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Senanayake, Sanjaya D.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Flege, JI (reprint author), Univ Bremen, Inst Solid State Phys, Otto Hahn Allee 1, D-28359 Bremen, Germany.; Flege, JI (reprint author), Univ Bremen, MAPEX Ctr Mat & Proc, D-28359 Bremen, Germany. EM flege@ifp.uni-bremen.de RI COST, CM1104/I-8057-2015; Senanayake, Sanjaya/D-4769-2009; OI Senanayake, Sanjaya/0000-0003-3991-4232; Falta, Jens/0000-0002-4154-822X; Sadowski, Jerzy/0000-0002-4365-7796; Locatelli, Andrea/0000-0002-8072-7343 FU U.S. DOE Office of Science User Facilities, at Brookhaven National Laboratory [DE-SC0012704]; European Community [312284]; German Academic Exchange Service; EU COST Action [CM1104] FX Technical support by Percy Zahl, Peter Sutter (Center for Functional Nanomaterials, BNL), and Gary Nintzel (NSLS, BNL) as well as Jurgen Lauckner and Torben Rohbeck (University of Bremen) is gratefully acknowledged. This research used resources of the Center for Functional Nanomaterials and National Synchrotron Light Source, which are U.S. DOE Office of Science User Facilities, at Brookhaven National Laboratory under Contract no. DE-SC0012704. The research leading to these results has received funding from the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement no. 312284. S. G. thanks the German Academic Exchange Service for funding a research stay at the University of Bremen as part of a DAAD fellowship 2014 for university academics. Also, support by the EU COST Action CM1104 is acknowledged. Finally, we thank Thomas Schmidt (University of Bremen) for stimulating discussions. NR 42 TC 2 Z9 2 U1 8 U2 17 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 2016 VL 8 IS 20 BP 10849 EP 10856 DI 10.1039/c6nr02393b PG 8 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DN5VX UT WOS:000377140700042 PM 27165117 ER PT S AU Derbenev, YS Morozov, VS Lin, F Zhang, Y Kondratenko, AM Kondratenko, MA Filatov, YN AF Derbenev, Ya. S. Morozov, V. S. Lin, F. Zhang, Y. Kondratenko, A. M. Kondratenko, M. A. Filatov, Yu. N. BE Gao, H Ma, BQ TI Polarization Preservation and Control in a Figure-8 Ring SO PROCEEDINGS OF THE 21ST INTERNATIONAL SYMPOSIUM ON SPIN PHYSICS (SPIN2014) SE International Journal of Modern Physics-Conference Series LA English DT Proceedings Paper CT 21st International Symposium on Spin Physics (SPIN) CY OCT 20-24, 2014 CL Peking Univ, Beijing, PEOPLES R CHINA SP Peking Univ, Sch Phys, Peking Univ, State Key Lab Nucl Phys & Technol, Peking Univ, Ctr High Energy Phys, Duke Univ, Brookhaven Natl Lab, Cent China Normal Univ, European Phys Journal A, Jefferson Lab, Huangshan Univ, Huazhong Univ Sci & Technol, Inst High Energy Phys, Inst Theoret Phys, Lanzhou Univ, Shandong Univ, Tsinghua Univ, Univ Sci & Technol China, Natl Nat Sci Fdn China HO Peking Univ DE Polarized ion beam; figure-8 ring; 3D spin rotator AB We present a complete scheme for managing the polarization of ion beams in Jefferson Lab's proposed Medium-energy Electron-Ion Collider (MEIC). It provides preservation of the ion polarization during all stages of beam acceleration and polarization control in the collider's experimental straights. We discuss characteristic features of the spin motion in accelerators with Siberian snakes and in accelerators of figure-8 shape. We propose 3D spin rotators for polarization control in the MEIC ion collider ring. We provide polarization calculations in the collider with the 3D rotator for deuteron and proton beams. The main polarization control features of the figure-8 design are summarized. C1 [Derbenev, Ya. S.; Morozov, V. S.; Lin, F.; Zhang, Y.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. [Kondratenko, A. M.; Kondratenko, M. A.] Sci & Tech Lab Zaryad, Novosibirsk 630090, Russia. [Filatov, Yu. N.] Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Russia. [Filatov, Yu. N.] Joint Inst Nucl Res, Dubna 141980, Russia. RP Morozov, VS (reprint author), Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. EM morozov@jlab.org NR 5 TC 0 Z9 0 U1 0 U2 0 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE SN 2010-1945 J9 INT J MOD PHYS PY 2016 VL 40 AR 1660090 DI 10.1142/S2010194516600909 PG 7 WC Physics, Multidisciplinary SC Physics GA BE8SJ UT WOS:000376981400089 ER PT S AU Duan, Z Qin, Q Bai, M Roser, T AF Duan, Z. Qin, Q. Bai, M. Roser, T. BE Gao, H Ma, BQ TI Study of the Polarization Deterioration During Physics Stores in RHIC Polarized Proton Runs SO PROCEEDINGS OF THE 21ST INTERNATIONAL SYMPOSIUM ON SPIN PHYSICS (SPIN2014) SE International Journal of Modern Physics-Conference Series LA English DT Proceedings Paper CT 21st International Symposium on Spin Physics (SPIN) CY OCT 20-24, 2014 CL Peking Univ, Beijing, PEOPLES R CHINA SP Peking Univ, Sch Phys, Peking Univ, State Key Lab Nucl Phys & Technol, Peking Univ, Ctr High Energy Phys, Duke Univ, Brookhaven Natl Lab, Cent China Normal Univ, European Phys Journal A, Jefferson Lab, Huangshan Univ, Huazhong Univ Sci & Technol, Inst High Energy Phys, Inst Theoret Phys, Lanzhou Univ, Shandong Univ, Tsinghua Univ, Univ Sci & Technol China, Natl Nat Sci Fdn China HO Peking Univ DE RHIC; polarized proton beam; depolarization; physics stores AB As the only high energy polarized proton collider in the world, the Relativistic Heavy Ion Collider (RHIC) has achieved a great success in colliding polarized proton beams up to 255GeV per beam energy with over 50% average store polarizations for spin physics studies. With the help of Siberian snakes as well as outstanding beam control during the acceleration, polarization loss during acceleration up to 100 GeV is negligible. However, about 10% polarization loss was observed between acceleration from 100 GeV to 255 GeV. In addition, a mild polarization deterioration during long store for physics data taking was also observed. In this paper, studies in understanding the store depolarizing mechanism is reported, including the analysis of polarization deterioration data based on the past couple of RHIC polarized proton runs. C1 [Duan, Z.; Qin, Q.] Chinese Acad Sci, Inst High Energy Phys, Key Lab Particle Accelerat Phys & Technol, Beijing 100049, Peoples R China. [Bai, M.] Forschungszentrum Julich, D-52425 Julich, Germany. [Roser, T.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Duan, Z (reprint author), Chinese Acad Sci, Inst High Energy Phys, Key Lab Particle Accelerat Phys & Technol, Beijing 100049, Peoples R China. NR 14 TC 0 Z9 0 U1 0 U2 0 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE SN 2010-1945 J9 INT J MOD PHYS PY 2016 VL 40 AR 1660091 DI 10.1142/S2010194516600910 PG 6 WC Physics, Multidisciplinary SC Physics GA BE8SJ UT WOS:000376981400090 ER PT S AU Goto, Y AF Goto, Yuji CA RHICf Collaboration BE Gao, H Ma, BQ TI Cross Section and Asymmetry Measurement of Very Forward Neutral Particle Production at RHIC SO PROCEEDINGS OF THE 21ST INTERNATIONAL SYMPOSIUM ON SPIN PHYSICS (SPIN2014) SE International Journal of Modern Physics-Conference Series LA English DT Proceedings Paper CT 21st International Symposium on Spin Physics (SPIN) CY OCT 20-24, 2014 CL Peking Univ, Beijing, PEOPLES R CHINA SP Peking Univ, Sch Phys, Peking Univ, State Key Lab Nucl Phys & Technol, Peking Univ, Ctr High Energy Phys, Duke Univ, Brookhaven Natl Lab, Cent China Normal Univ, European Phys Journal A, Jefferson Lab, Huangshan Univ, Huazhong Univ Sci & Technol, Inst High Energy Phys, Inst Theoret Phys, Lanzhou Univ, Shandong Univ, Tsinghua Univ, Univ Sci & Technol China, Natl Nat Sci Fdn China HO Peking Univ DE Cosmic ray; asymmetry; RHIC ID PROTON COLLISIONS AB Although air shower observations at the surface of the earth have been developed in order to understand the origin of the ultra high energy cosmic rays, the observations have uncertainties in interpretation of the observed data from the present phenomenological nuclear collision models. Precision measurements of the very forward particle production in the collider experiments improve understanding of particle production processes in the nuclear collisions, and provide large influences on interpretation of the observed data and the origin of the cosmic rays. On the other hand, a large 10% single transversespin asymmetry in neutron production from transversely polarized proton collisions was found at the RHIC collider at BNL. It has provided a valuable input for understanding particle production processes in the polarized proton collisions. We will have a new collider experiment at RHIC which has a high resolution and a wide coverage of transverse momentum measurements in order to figure out elementary processes of the air shower generation. C1 [Goto, Yuji] RIKEN Nishina Ctr Accelerator Based Sci, Wako, Saitama 3510198, Japan. Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. RP Goto, Y (reprint author), RIKEN Nishina Ctr Accelerator Based Sci, Wako, Saitama 3510198, Japan. EM goto@bnl.gov NR 8 TC 0 Z9 0 U1 0 U2 0 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE SN 2010-1945 J9 INT J MOD PHYS PY 2016 VL 40 AR 1660110 DI 10.1142/S2010194516601101 PG 5 WC Physics, Multidisciplinary SC Physics GA BE8SJ UT WOS:000376981400109 ER PT S AU Huang, H Ahrens, LA Bai, M Brown, KA Dutheil, Y Gardner, C Glenn, JW Lin, F MacKay, WW Meot, F Poblaguev, A Ranjbar, V Roser, T Schoefer, V Tepikian, S Tsoupas, N Yip, K Zelenski, A Zeno, K AF Huang, H. Ahrens, L. A. Bai, M. Brown, K. A. Dutheil, Y. Gardner, C. Glenn, J. W. Lin, F. MacKay, W. W. Meot, F. Poblaguev, A. Ranjbar, V. Roser, T. Schoefer, V. Tepikian, S. Tsoupas, N. Yip, K. Zelenski, A. Zeno, K. BE Gao, H Ma, BQ TI Multiple Tune Jumps to Overcome Horizontal Depolarizing Resonances SO PROCEEDINGS OF THE 21ST INTERNATIONAL SYMPOSIUM ON SPIN PHYSICS (SPIN2014) SE International Journal of Modern Physics-Conference Series LA English DT Proceedings Paper CT 21st International Symposium on Spin Physics (SPIN) CY OCT 20-24, 2014 CL Peking Univ, Beijing, PEOPLES R CHINA SP Peking Univ, Sch Phys, Peking Univ, State Key Lab Nucl Phys & Technol, Peking Univ, Ctr High Energy Phys, Duke Univ, Brookhaven Natl Lab, Cent China Normal Univ, European Phys Journal A, Jefferson Lab, Huangshan Univ, Huazhong Univ Sci & Technol, Inst High Energy Phys, Inst Theoret Phys, Lanzhou Univ, Shandong Univ, Tsinghua Univ, Univ Sci & Technol China, Natl Nat Sci Fdn China HO Peking Univ DE Polarized proton; depolarizing resonance; spin ID SIBERIAN SNAKE AB Imperfection and vertical intrinsic depolarizing resonances have been overcome by the two partial Siberian snakes in the Alternative Gradient Synchrotron(AGS). The relatively weak but numerous horizontal resonances are the main source of polarization loss in the AGS. A pair of horizontal tune jump quads have been used to overcome these weak resonances. The locations of the two quads have to be chosen such that the disturbance to the beam optics is minimum. The emittance growth has to be mitigated for this method to work. In addition, this technique needs very accurate jump timing. Using two partial Siberian snakes, with vertical tune inside the spin tune gap and 80% polarization at AGS injection, polarized proton beam had reached 1.5 x 10(11) proton per bunch with 65% polarization. With the tune jump timing optimized and emittance preserved, more than 70% polarization with 2x10(11) protons per bunch has been achieved. C1 [Huang, H.; Ahrens, L. A.; Bai, M.; Brown, K. A.; Dutheil, Y.; Gardner, C.; Glenn, J. W.; Lin, F.; MacKay, W. W.; Meot, F.; Poblaguev, A.; Ranjbar, V.; Roser, T.; Schoefer, V.; Tepikian, S.; Tsoupas, N.; Yip, K.; Zelenski, A.; Zeno, K.] Brookhaven Natl Lab, Upton, NY 11973 USA. Jefferson Lab, Newport News, VA 23606 USA. RP Huang, H (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM huanghai@bnl.gov NR 7 TC 0 Z9 0 U1 2 U2 2 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE SN 2010-1945 J9 INT J MOD PHYS PY 2016 VL 40 AR 1660097 DI 10.1142/S2010194516600971 PG 6 WC Physics, Multidisciplinary SC Physics GA BE8SJ UT WOS:000376981400096 ER PT S AU Kubarovsky, V AF Kubarovsky, Valery CA CLAS Collaboration BE Gao, H Ma, BQ TI Deeply Virtual Pseudoscalar Meson Production at Jefferson Lab and Transversity GPDs SO PROCEEDINGS OF THE 21ST INTERNATIONAL SYMPOSIUM ON SPIN PHYSICS (SPIN2014) SE International Journal of Modern Physics-Conference Series LA English DT Proceedings Paper CT 21st International Symposium on Spin Physics (SPIN) CY OCT 20-24, 2014 CL Peking Univ, Beijing, PEOPLES R CHINA SP Peking Univ, Sch Phys, Peking Univ, State Key Lab Nucl Phys & Technol, Peking Univ, Ctr High Energy Phys, Duke Univ, Brookhaven Natl Lab, Cent China Normal Univ, European Phys Journal A, Jefferson Lab, Huangshan Univ, Huazhong Univ Sci & Technol, Inst High Energy Phys, Inst Theoret Phys, Lanzhou Univ, Shandong Univ, Tsinghua Univ, Univ Sci & Technol China, Natl Nat Sci Fdn China HO Peking Univ DE Pseudoscalar; meson; electroproduction; Generalized Parton Distributions; Transversity ID PARTON DISTRIBUTIONS AB The cross section of the exclusive pi(0) and eta electroproduction reaction ep -> e'p'pi(0)/eta was measured at Jefferson Lab with a 5.75-GeV electron beam and the CLAS detector. Differential cross sections d(4)sigma/dtdQ(2)dx(B)d phi(pi) and structure functions sigma(T) + epsilon sigma(L), sigma(TT) and sigma(LT) as functions of t were obtained over a wide range of Q(2) and x(B). The data are compared with the GPD based theoretical models. Analyses find that a large dominance of transverse processes is necessary to explain the experimental results. Generalized form factors of the transversity GPDs < H-T >(pi,eta) and <(E) over bar (T)>(pi,eta) were directly extracted from the experimental observables for the first time. It was found that GPD (E) over bar (T) dominates in pseudoscalar meson production. The combined pi(0) and eta data opens the way for the flavor decomposition of the transversity GPDs. The first ever evaluation of this decomposition was demonstrated. C1 [Kubarovsky, Valery] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. RP Kubarovsky, V (reprint author), Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. EM vpk@jlab.org NR 12 TC 2 Z9 2 U1 0 U2 0 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE SN 2010-1945 J9 INT J MOD PHYS PY 2016 VL 40 AR 1660051 DI 10.1142/S201019451660051X PG 6 WC Physics, Multidisciplinary SC Physics GA BE8SJ UT WOS:000376981400050 ER PT S AU Maxwell, J Epstein, C Milner, R Alessi, J Beebe, E Pikin, A Ritter, J Zelenski, A AF Maxwell, J. Epstein, C. Milner, R. Alessi, J. Beebe, E. Pikin, A. Ritter, J. Zelenski, A. BE Gao, H Ma, BQ TI Development of a Polarized Helium-3 Source for RHIC and eRHIC SO PROCEEDINGS OF THE 21ST INTERNATIONAL SYMPOSIUM ON SPIN PHYSICS (SPIN2014) SE International Journal of Modern Physics-Conference Series LA English DT Proceedings Paper CT 21st International Symposium on Spin Physics (SPIN) CY OCT 20-24, 2014 CL Peking Univ, Beijing, PEOPLES R CHINA SP Peking Univ, Sch Phys, Peking Univ, State Key Lab Nucl Phys & Technol, Peking Univ, Ctr High Energy Phys, Duke Univ, Brookhaven Natl Lab, Cent China Normal Univ, European Phys Journal A, Jefferson Lab, Huangshan Univ, Huazhong Univ Sci & Technol, Inst High Energy Phys, Inst Theoret Phys, Lanzhou Univ, Shandong Univ, Tsinghua Univ, Univ Sci & Technol China, Natl Nat Sci Fdn China HO Peking Univ DE He-3 polarization; ion beam source AB The addition of a polarized He-3 ion source for use at the Relativistic Heavy Ion Collider (RHIC) at Brookhaven National Laboratory would enable a host of new measurements, particularly in the context of a planned eRHIC. We are developing such a source using metastability exchange optical pumping to polarize helium-3, which will be then transferred into RHIC's Electron Beam Ion Source for ionization. We aim to deliver nuclear polarization of near 70%, and roughly 1011 doubly-ionized He-3(++) ions will be created in each 20 mu sec pulse. We discuss the design of the source, and the status of its development. C1 [Maxwell, J.; Epstein, C.; Milner, R.] MIT, Nucl Sci Lab, Cambridge, MA 02139 USA. [Alessi, J.; Beebe, E.; Pikin, A.; Ritter, J.; Zelenski, A.] Brookhaven Natl Lab, Collider Accelerator Dept, Upton, NY 11973 USA. RP Maxwell, J (reprint author), MIT, Nucl Sci Lab, Cambridge, MA 02139 USA. EM jdmax@mit.edu NR 9 TC 0 Z9 0 U1 3 U2 4 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE SN 2010-1945 J9 INT J MOD PHYS PY 2016 VL 40 AR 1660102 DI 10.1142/S2010194516601022 PG 4 WC Physics, Multidisciplinary SC Physics GA BE8SJ UT WOS:000376981400101 ER PT S AU Poelker, M Crabb, DG AF Poelker, M. Crabb, D. G. BE Gao, H Ma, BQ TI Summary Report for PSTP2013 SO PROCEEDINGS OF THE 21ST INTERNATIONAL SYMPOSIUM ON SPIN PHYSICS (SPIN2014) SE International Journal of Modern Physics-Conference Series LA English DT Proceedings Paper CT 21st International Symposium on Spin Physics (SPIN) CY OCT 20-24, 2014 CL Peking Univ, Beijing, PEOPLES R CHINA SP Peking Univ, Sch Phys, Peking Univ, State Key Lab Nucl Phys & Technol, Peking Univ, Ctr High Energy Phys, Duke Univ, Brookhaven Natl Lab, Cent China Normal Univ, European Phys Journal A, Jefferson Lab, Huangshan Univ, Huazhong Univ Sci & Technol, Inst High Energy Phys, Inst Theoret Phys, Lanzhou Univ, Shandong Univ, Tsinghua Univ, Univ Sci & Technol China, Natl Nat Sci Fdn China HO Peking Univ DE Polarized source; polarized targets; polarimeters; PSTP ID FINAL-STATE INTERACTIONS; DEEP-INELASTIC SCATTERING; DRELL-YAN; TRANSVERSE-MOMENTUM; PARTON DISTRIBUTIONS; QUARK DISTRIBUTIONS; POWER CORRECTIONS; SPIN ASYMMETRIES; ORDER 1/Q; HADRON AB The 15th International Workshop on Polarized Source Targets and Polarimeters was held at the University of Virginia, Charlottesville during September 9-13, 2013. It was sponsored jointly by the University of Virginia, Jefferson Laboratory and the International Spin Physics Committee. A summary of the workshop was presented. C1 [Poelker, M.] Thomas Jefferson Natl Accelerator Facil, Ctr Injectors & Sources, 12000 Jefferson Ave, Newport News, VA 23606 USA. [Crabb, D. G.] Univ Virginia, Dept Phys, 382 McCormick Rd, Charlottesville, VA 22903 USA. RP Poelker, M (reprint author), Thomas Jefferson Natl Accelerator Facil, Ctr Injectors & Sources, 12000 Jefferson Ave, Newport News, VA 23606 USA. EM poelker@jlab.org; dgc3q@cms.mail.virginia.edu NR 67 TC 0 Z9 0 U1 4 U2 4 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE SN 2010-1945 J9 INT J MOD PHYS PY 2016 VL 40 AR 1660007 DI 10.1142/S2010194516600077 PG 11 WC Physics, Multidisciplinary SC Physics GA BE8SJ UT WOS:000376981400007 ER PT S AU Ranjbar, VH AF Ranjbar, Vahid H. BE Gao, H Ma, BQ TI Effect of Overlapping Intrinsic Spin Resonances on e-Lens Lattices from FY13 Polarized Proton Run SO PROCEEDINGS OF THE 21ST INTERNATIONAL SYMPOSIUM ON SPIN PHYSICS (SPIN2014) SE International Journal of Modern Physics-Conference Series LA English DT Proceedings Paper CT 21st International Symposium on Spin Physics (SPIN) CY OCT 20-24, 2014 CL Peking Univ, Beijing, PEOPLES R CHINA SP Peking Univ, Sch Phys, Peking Univ, State Key Lab Nucl Phys & Technol, Peking Univ, Ctr High Energy Phys, Duke Univ, Brookhaven Natl Lab, Cent China Normal Univ, European Phys Journal A, Jefferson Lab, Huangshan Univ, Huazhong Univ Sci & Technol, Inst High Energy Phys, Inst Theoret Phys, Lanzhou Univ, Shandong Univ, Tsinghua Univ, Univ Sci & Technol China, Natl Nat Sci Fdn China HO Peking Univ AB During the 2013 Polarized Proton run RHIC was run with a lattice designed to accommodate the phases necessary for the Electron lens. This lattice resulted in significant changes in magnitude and distribution of the intrinsic resonances. The overall magnitude of the strong intrinsic resonances were smaller, however the neighbouring weak intrinsic resonances grew. We present results from 2D direct tracking with 5,000 particles and 2D lattice independent tracking. C1 [Ranjbar, Vahid H.] Brookhaven Natl Lab, Collider Accelerator Dept, Upton, NY 11777 USA. RP Ranjbar, VH (reprint author), Brookhaven Natl Lab, Collider Accelerator Dept, Upton, NY 11777 USA. EM vranjbar@bnl.gov NR 7 TC 0 Z9 0 U1 1 U2 1 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE SN 2010-1945 J9 INT J MOD PHYS PY 2016 VL 40 AR 1660088 DI 10.1142/S2010194516600880 PG 6 WC Physics, Multidisciplinary SC Physics GA BE8SJ UT WOS:000376981400087 ER PT S AU Snow, WM Ahmed, MW Bowman, JD Crawford, C Fomin, N Gao, H Gericke, MT Gudkov, V Holstein, BR Howell, CR Huffman, P van Oers, WTH Penttila, S Wu, YK AF Snow, W. M. Ahmed, M. W. Bowman, J. D. Crawford, C. Fomin, N. Gao, H. Gericke, M. T. Gudkov, V. Holstein, B. R. Howell, C. R. Huffman, P. van Oers, W. T. H. Penttila, S. Wu, Y. K. BE Gao, H Ma, BQ TI Status of Theory and Experiment in Hadronic Parity Violation SO PROCEEDINGS OF THE 21ST INTERNATIONAL SYMPOSIUM ON SPIN PHYSICS (SPIN2014) SE International Journal of Modern Physics-Conference Series LA English DT Proceedings Paper CT 21st International Symposium on Spin Physics (SPIN) CY OCT 20-24, 2014 CL Peking Univ, Beijing, PEOPLES R CHINA SP Peking Univ, Sch Phys, Peking Univ, State Key Lab Nucl Phys & Technol, Peking Univ, Ctr High Energy Phys, Duke Univ, Brookhaven Natl Lab, Cent China Normal Univ, European Phys Journal A, Jefferson Lab, Huangshan Univ, Huazhong Univ Sci & Technol, Inst High Energy Phys, Inst Theoret Phys, Lanzhou Univ, Shandong Univ, Tsinghua Univ, Univ Sci & Technol China, Natl Nat Sci Fdn China HO Peking Univ DE Parity violation; QCD; lattice gauge theory; effective field theory ID NUCLEON COUPLINGS AB Hadronic parity violation uses quark-quark weak interactions to probe nonperturbative strong interaction dynamics through two nonperturbative QCD scales: Lambda(QCD) and the fine-tuned MeV scales of NN bound states in low energy nuclear physics. The current and projected availability of high-intensity neutron and photon sources coupled with ongoing experiments and continuing developments in theoretical methods provide the opportunity to greatly expand our understanding of hadronic parity violation in fewnucleon systems. The current status of these efforts and future plans are discussed. C1 [Snow, W. M.] Indiana Univ, Dept Phys, Bloomington, IN 47401 USA. [Ahmed, M. W.; Huffman, P.] N Carolina Cent Univ, Dept Phys, Durham, NC 27710 USA. [Bowman, J. D.; Penttila, S.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA. [Crawford, C.] Univ Kentucky, Dept Phys, Lexington, KY 40506 USA. [Fomin, N.] Univ Tennessee, Dept Phys, Knoxville, TN 37916 USA. [Gao, H.; Howell, C. R.; Wu, Y. K.] Duke Univ, Dept Phys, Durham, NC 27710 USA. [Gericke, M. T.; van Oers, W. T. H.] Univ Manitoba, Dept Phys, Winnipeg, MB R3T 2N2, Canada. [Gudkov, V.] Univ S Carolina, Dept Phys, Columbia, SC 29208 USA. [Holstein, B. R.] Univ Massachusetts, Dept Phys, Amherst, MA 01003 USA. [van Oers, W. T. H.] Univ Manitoba, TRIUMF, Winnipeg, MB R3T 2N2, Canada. RP Snow, WM (reprint author), Indiana Univ, Dept Phys, Bloomington, IN 47401 USA. EM wsnow@indiana.edu; ahmed@tunl.duke.edu; bowmanjd@ornl.gov; crawford@pa.uky.edu; nfomin@utk.edu; gao@phy.duke.edu; Michael.Gericke@umanitoba.ca; gudkov@sc.edu; Holstein@physics.umass.edu; howell@tunl.duke.edu; Paulhuffman@ncsu.edu; vanoers@triumf.ca; penttilasi@ornl.gov; wu@fel.duk.edu NR 16 TC 0 Z9 0 U1 5 U2 5 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE SN 2010-1945 J9 INT J MOD PHYS PY 2016 VL 40 AR 1660002 DI 10.1142/S2010194516600028 PG 10 WC Physics, Multidisciplinary SC Physics GA BE8SJ UT WOS:000376981400002 ER PT S AU Wang, XR AF Wang, Xiaorong CA PHENIX Collaboration BE Gao, H Ma, BQ TI Transverse Single Spin Asymmetry of pi(0) and eta Mesons at RHIC/PHENIX SO PROCEEDINGS OF THE 21ST INTERNATIONAL SYMPOSIUM ON SPIN PHYSICS (SPIN2014) SE International Journal of Modern Physics-Conference Series LA English DT Proceedings Paper CT 21st International Symposium on Spin Physics (SPIN) CY OCT 20-24, 2014 CL Peking Univ, Beijing, PEOPLES R CHINA SP Peking Univ, Sch Phys, Peking Univ, State Key Lab Nucl Phys & Technol, Peking Univ, Ctr High Energy Phys, Duke Univ, Brookhaven Natl Lab, Cent China Normal Univ, European Phys Journal A, Jefferson Lab, Huangshan Univ, Huazhong Univ Sci & Technol, Inst High Energy Phys, Inst Theoret Phys, Lanzhou Univ, Shandong Univ, Tsinghua Univ, Univ Sci & Technol China, Natl Nat Sci Fdn China HO Peking Univ DE Transverse single spin asymmetry; pi(0); eta, A(N) ID PION-PRODUCTION AB We presented measurements of the transverse single spin asymmetries (A(N)) for neutral pi and eta meson at forward rapidities and central rapidity with the PHENIX detector at RHIC at 62.4 GeV and 200 GeV. At mid-rapidity, pi(0) and eta are reconstructed from di-photon decay. At forward rapidities, pi(0) and eta meson are measured using di-photons decays and electromagnetic clusters due to the photon merging effects are significant for energy E > 20GeV. The neutral-pion measurement of A(N) at mid-rapidity is consistent with zero with uncertainties a factor of 20 smaller than previous publications, which will lead to improved constraints on the gluon Sivers function. At higher rapidities, both neutral pi and eta A(N) exhibit sizable asymmetries. The origin of the forward A(N) is presently not understood quantitatively. We also measured eta meson cross section for 0.5 < p(T) < 5.0 GeV/c and 3.0 < eta < 3.8. It is well described by a NLO pQCD calculation. C1 [Wang, Xiaorong] New Mexico State Univ, Dept Phys, Las Cruces, NM 88003 USA. Brookhaven Natl Lab, Riken BNL Res Ctr, Upton, NY 11973 USA. RP Wang, XR (reprint author), New Mexico State Univ, Dept Phys, Las Cruces, NM 88003 USA. EM xwang@nmsu.edu NR 7 TC 0 Z9 0 U1 1 U2 1 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE SN 2010-1945 J9 INT J MOD PHYS PY 2016 VL 40 AR 1660044 DI 10.1142/S2010194516600442 PG 6 WC Physics, Multidisciplinary SC Physics GA BE8SJ UT WOS:000376981400043 ER PT S AU Yu, HW AF Yu, Haiwang CA PHENIX Collaboration BE Gao, H Ma, BQ TI J/psi Longitudinal Double Spin Asymmetry Measurement at Forward Rapidity in p plus p Collisions at root s=510 GeV SO PROCEEDINGS OF THE 21ST INTERNATIONAL SYMPOSIUM ON SPIN PHYSICS (SPIN2014) SE International Journal of Modern Physics-Conference Series LA English DT Proceedings Paper CT 21st International Symposium on Spin Physics (SPIN) CY OCT 20-24, 2014 CL Peking Univ, Beijing, PEOPLES R CHINA SP Peking Univ, Sch Phys, Peking Univ, State Key Lab Nucl Phys & Technol, Peking Univ, Ctr High Energy Phys, Duke Univ, Brookhaven Natl Lab, Cent China Normal Univ, European Phys Journal A, Jefferson Lab, Huangshan Univ, Huazhong Univ Sci & Technol, Inst High Energy Phys, Inst Theoret Phys, Lanzhou Univ, Shandong Univ, Tsinghua Univ, Univ Sci & Technol China, Natl Nat Sci Fdn China HO Peking Univ DE A(LL)(J/psi); small-x; gluon polarization AB The polarized gluon distribution, as described by the polarized parton distribution function Delta g(x), is an important part of the spin structure of the nucleon; however the current data have very limited constraints on Delta g(x) for x < 0.01. During the 2013 RHIC run, the PHENIX experiment collected 146 pb(-1) of longitudinally polarized p + p data at root s = 510 GeV with an average beam polarization of 52%. At this energy, J/psi particles are predominantly produced through gluon-gluon interactions and thus the longitudinal double spin asymmetry, A(LL)(J/psi), is sensitive to the gluon polarization inside the proton. We measure the J/. ALL in the rapidity range 1.2 < vertical bar eta vertical bar < 2.4 by detecting the decay mu(+)mu(-) pairs using the PHENIX muon detector arms. In this kinematic range, A(LL) is sensitive to the polarized gluon distribution at small x similar to 2x10(-3) as well as at moderate x similar to 0.05 where recent RHIC data on jet and pi(0) production show possible evidence for significant gluon polarization. Compared to previous measurements in 2005 and 2006, the Run 2013 data set has roughly twenty times more statistics and will allow us to measure A(LL)(J/psi) with a statistical uncertainty at similar to 1% level. In these preceedings, the latest status of this analysis will be presented. C1 [Yu, Haiwang] Peking Univ, Sch Phys, Beijing 100871, Peoples R China. New Mexico State Univ, Dept Phys, Las Cruces, NM 88003 USA. Los Alamos Natl Lab, P-25 Grp,Bldg 1,TA53, Los Alamos, NM 87544 USA. RP Yu, HW (reprint author), Peking Univ, Sch Phys, Beijing 100871, Peoples R China. EM yuhw@pku.edu.cn NR 8 TC 0 Z9 0 U1 1 U2 1 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE SN 2010-1945 J9 INT J MOD PHYS PY 2016 VL 40 AR 1660023 DI 10.1142/S2010194516600235 PG 6 WC Physics, Multidisciplinary SC Physics GA BE8SJ UT WOS:000376981400022 ER PT S AU Zelenski, A AF Zelenski, A. BE Gao, H Ma, BQ TI Review of Polarized Ion Sources SO PROCEEDINGS OF THE 21ST INTERNATIONAL SYMPOSIUM ON SPIN PHYSICS (SPIN2014) SE International Journal of Modern Physics-Conference Series LA English DT Proceedings Paper CT 21st International Symposium on Spin Physics (SPIN) CY OCT 20-24, 2014 CL Peking Univ, Beijing, PEOPLES R CHINA SP Peking Univ, Sch Phys, Peking Univ, State Key Lab Nucl Phys & Technol, Peking Univ, Ctr High Energy Phys, Duke Univ, Brookhaven Natl Lab, Cent China Normal Univ, European Phys Journal A, Jefferson Lab, Huangshan Univ, Huazhong Univ Sci & Technol, Inst High Energy Phys, Inst Theoret Phys, Lanzhou Univ, Shandong Univ, Tsinghua Univ, Univ Sci & Technol China, Natl Nat Sci Fdn China HO Peking Univ DE Polarized source; Polarized beam; Polarized He-3 source AB Recent progress in polarized ion sources development is reviewed. New techniques for production of polarized H- ion (proton), D- (D+) and He-3(++) ion beams will be discussed. A novel polarization technique was successfully implemented for the upgrade of the RHIC polarized H- ion source to higher intensity and polarization. In this technique, a proton beam inside the high magnetic field solenoid is produced by ionization of the atomic hydrogen beam (from an external source) in the He-gas ionizer cell. Polarized electron capture from the optically-pumped Rb vapor further produces proton polarization (Optically Pumped Polarized Ion Source technique). The upgraded source reliably delivered beam for the 2013 polarized run in RHIC at root S = 510 GeV. This was a major factor contributing to RHIC polarization increase to over 60 % for colliding beams. Feasibility studies of a new polarization technique for polarized He-3(++) source based on BNL Electron Beam Ion Source is also discussed. C1 [Zelenski, A.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Zelenski, A (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM zelenski@bnl.gov NR 14 TC 0 Z9 0 U1 1 U2 1 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA PO BOX 128 FARRER RD, SINGAPORE 9128, SINGAPORE SN 2010-1945 J9 INT J MOD PHYS PY 2016 VL 40 AR 1660100 DI 10.1142/S2010194516601009 PG 10 WC Physics, Multidisciplinary SC Physics GA BE8SJ UT WOS:000376981400099 ER PT J AU Anderson-Cook, CM Montgomery, DC AF Anderson-Cook, Christine M. Montgomery, Douglas C. TI In Memory of Connie M. Borror SO QUALITY ENGINEERING LA English DT Biographical-Item C1 [Anderson-Cook, Christine M.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Montgomery, Douglas C.] Arizona State Univ, Tempe, AZ 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 0 TC 0 Z9 0 U1 0 U2 0 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 2016 VL 28 IS 3 BP 247 EP 248 DI 10.1080/08982112.2016.1181415 PG 2 WC Engineering, Industrial; Statistics & Probability SC Engineering; Mathematics GA DN3WW UT WOS:000376995800001 ER PT J AU Anderson-Cook, CM Borror, CM AF Anderson-Cook, Christine M. Borror, Connie M. TI The difference between "equivalent" and "not different" SO QUALITY ENGINEERING LA English DT Article DE bioequivalence; equivalence test; hypothesis testing; power; practically accepted difference; same versus different; sample size; standards testing; threshold for indifference zone AB Experimenters frequently wish to establish that populations of units can be considered equivalent to each other, in order to leverage improved knowledge about one population for characterizing the new population or to establish the comparability of items. Equivalence tests have existed for many years, but their use in industry seems to have been largely restricted to biomedical applications, such as for assessing the equivalence of two drugs or protocols. We present the fundamentals of equivalence tests, compare them to traditional two-sample and analysis of variance (ANOVA) tests that are better suited to establishing differences in populations, and propose the use of a graphical summary to compare p values across different thresholds of practically important differences. The methods are illustrated using an example. C1 [Anderson-Cook, Christine M.] Los Alamos Natl Lab, Stat Sci Grp, POB 1663,MS F600, Los Alamos, NM 87545 USA. [Borror, Connie M.] Arizona State Univ W, Sch Math & Nat Sci, Phoenix, AZ 85069 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 12 TC 0 Z9 0 U1 0 U2 0 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 2016 VL 28 IS 3 BP 249 EP 262 DI 10.1080/08982112.2015.1079918 PG 14 WC Engineering, Industrial; Statistics & Probability SC Engineering; Mathematics GA DN3WW UT WOS:000376995800002 ER PT J AU Hamada, MS Weaver, BP Schmidt, CC AF Hamada, M. S. Weaver, B. P. Schmidt, C. C. TI Quality quandaries: Impact of only below limit of detection data SO QUALITY ENGINEERING LA English DT Article C1 [Hamada, M. S.; Weaver, B. P.] Los Alamos Natl Lab, Stat Sci, POB 1663, Los Alamos, NM 87545 USA. [Schmidt, C. C.] Los Alamos Natl Lab, Gas Transfer Syst, POB 1663, Los Alamos, NM 87545 USA. RP Hamada, MS (reprint author), Los Alamos Natl Lab, Stat Sci Grp, Mail Stop F600, Los Alamos, NM 87545 USA. EM hamada@lanl.gov NR 6 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 2016 VL 28 IS 3 BP 358 EP 364 DI 10.1080/08982112.2015.1133823 PG 7 WC Engineering, Industrial; Statistics & Probability SC Engineering; Mathematics GA DN3WW UT WOS:000376995800011 ER PT J AU Ferguson, KR Bucher, M Gorkhover, T Boutet, S Fukuzawa, H Koglin, JE Kumagai, Y Lutman, A Marinelli, A Messerschmidt, M Nagaya, K Turner, J Ueda, K Williams, GJ Bucksbaum, PH Bostedt, C AF Ferguson, Ken R. Bucher, Maximilian Gorkhover, Tais Boutet, Sebastien Fukuzawa, Hironobu Koglin, Jason E. Kumagai, Yoshiaki Lutman, Alberto Marinelli, Agostino Messerschmidt, Marc Nagaya, Kiyonobu Turner, Jim Ueda, Kiyoshi Williams, Garth J. Bucksbaum, Philip H. Bostedt, Christoph TI Transient lattice contraction in the solid-to-plasma transition SO SCIENCE ADVANCES LA English DT Article ID X-RAY-DIFFRACTION; LASER-PULSES; DYNAMICS; GOLD AB In condensed matter systems, strong optical excitations can induce phonon-driven processes that alter their mechanical properties. We report on a new phenomenon where a massive electronic excitation induces a collective change in the bond character that leads to transient lattice contraction. Single large van der Waals clusters were isochorically heated to a nanoplasma state with an intense 10-fs x-ray (pump) pulse. The structural evolution of the nanoplasma was probed with a second intense x-ray (probe) pulse, showing systematic contraction stemming from electron delocalization during the solid-to-plasma transition. These findings are relevant for any material in extreme conditions ranging from the time evolution of warm or hot dense matter to ultrafast imaging with intense x-ray pulses or, more generally, any situation that involves a condensed matter-to-plasma transition. C1 [Ferguson, Ken R.; Bucher, Maximilian; Gorkhover, Tais; Boutet, Sebastien; Koglin, Jason E.; Lutman, Alberto; Marinelli, Agostino; Turner, Jim; Williams, Garth J.; Bostedt, Christoph] SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA. [Ferguson, Ken R.; Bucksbaum, Philip H.] Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA. [Gorkhover, Tais] Tech Univ Berlin, Inst Opt & Atomare Phys, D-10623 Berlin, Germany. [Fukuzawa, Hironobu; Kumagai, Yoshiaki; Ueda, Kiyoshi] Tohoku Univ, Inst Multidisciplinary Res Adv Mat, Sendai, Miyagi 9808577, Japan. [Messerschmidt, Marc] Natl Sci Fdn BioXFEL Sci & Technol Ctr, Buffalo, NY 14203 USA. [Nagaya, Kiyonobu] Kyoto Univ, Div Phys & Astron, Kyoto 6068501, Japan. [Bucksbaum, Philip H.; Bostedt, Christoph] Stanford Univ, Pulse Inst, Menlo Pk, CA 94025 USA. [Bucksbaum, Philip H.; Bostedt, Christoph] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Bostedt, Christoph] Argonne Natl Lab, Lemont, IL 60439 USA. [Bostedt, Christoph] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA. RP Bostedt, C (reprint author), SLAC Natl Accelerator Lab, Linac Coherent Light Source, Menlo Pk, CA 94025 USA.; Bostedt, C (reprint author), Stanford Univ, Pulse Inst, Menlo Pk, CA 94025 USA.; Bostedt, C (reprint author), SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA.; Bostedt, C (reprint author), Argonne Natl Lab, Lemont, IL 60439 USA.; Bostedt, C (reprint author), Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA. EM cbostedt@anl.gov RI Messerschmidt, Marc/F-3796-2010 OI Messerschmidt, Marc/0000-0002-8641-3302 NR 30 TC 7 Z9 7 U1 3 U2 8 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 2016 VL 2 IS 1 AR e1500837 DI 10.1126/sciadv.1500837 PG 5 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DN3OU UT WOS:000376972900006 PM 27152323 ER PT J AU Oded, M Kelly, ST Gilles, MK Muller, AHE Shenhar, R AF Oded, Meirav Kelly, Stephen T. Gilles, Mary K. Muller, Axel H. E. Shenhar, Roy TI Periodic nanoscale patterning of polyelectrolytes over square centimeter areas using block copolymer templates SO SOFT MATTER LA English DT Article ID LAYER-BY-LAYER; SELF-ASSEMBLY PROCESS; ULTRATHIN MULTILAYER FILMS; CATIONIC BIPOLAR AMPHIPHILES; X-RAY MICROSCOPY; CHARGED SURFACES; CONSECUTIVE ADSORPTION; SELECTIVE DEPOSITION; THIN-FILMS; BUILDUP AB Nano-patterned materials are beneficial for applications such as solar cells, opto- electronics, and sensing owing to their periodic structure and high interfacial area. Here, we present a non-lithographic approach for assembling polyelectrolytes into periodic nanoscale patterns over cm(2)-scale areas. Chemically modified block copolymer thin films featuring alternating charged and neutral domains are used as patterned substrates for electrostatic self-assembly. In-depth characterization of the deposition process using spectroscopy and microscopy techniques, including the state-of-the-art scanning transmission X-ray microscopy (STXM), reveals both the selective deposition of the polyelectrolyte on the charged copolymer domains as well as gradual changes in the film topography that arise from further penetration of the solvent molecules and possibly also the polyelectrolyte into these domains. Our results demonstrate the feasibility of creating nano-patterned polyelectrolyte layers, which opens up new opportunities for structured functional coating fabrication. C1 [Oded, Meirav; Shenhar, Roy] Hebrew Univ Jerusalem, Inst Chem, IL-9190401 Jerusalem, Israel. [Oded, Meirav; Shenhar, Roy] Hebrew Univ Jerusalem, Ctr Nanosci & Nanotechnol, IL-9190401 Jerusalem, Israel. [Kelly, Stephen T.; Gilles, Mary K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Muller, Axel H. E.] Johannes Gutenberg Univ Mainz, Inst Organ Chem, D-55099 Mainz, Germany. [Kelly, Stephen T.] Carl Zeiss Xray Microscopy Inc, Pleasanton, CA 94588 USA. RP Shenhar, R (reprint author), Hebrew Univ Jerusalem, Inst Chem, IL-9190401 Jerusalem, Israel.; Shenhar, R (reprint author), Hebrew Univ Jerusalem, Ctr Nanosci & Nanotechnol, IL-9190401 Jerusalem, Israel. EM roys@huji.ac.il OI Kariti, Oded/0000-0001-7489-7015 FU Harry and Sylvia Hoffman Leadership and Responsibility Program; Dalia and Dan Maydan Fellowship; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; Condensed Phase and Interfacial Molecular Sciences Program of the U.S. Department of Energy FX M. O. thanks the Harry and Sylvia Hoffman Leadership and Responsibility Program, and the Dalia and Dan Maydan Fellowship for financial support. The Advanced Light Source (ALS) at Lawrence Berkeley National Laboratory (LBNL) 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. M. K. G., S. T. K. and Beamline 11.0.2 were supported by the same contract as well as the Condensed Phase and Interfacial Molecular Sciences Program of the U.S. Department of Energy. The authors thank Dr Inna Popov and Dr Vitaly Gutkin for assistance with the XHR-SEM and XPS measurements. NR 46 TC 3 Z9 3 U1 3 U2 16 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1744-683X EI 1744-6848 J9 SOFT MATTER JI Soft Matter PY 2016 VL 12 IS 20 BP 4595 EP 4602 DI 10.1039/c6sm00381h PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA DN5PX UT WOS:000377123700013 PM 27104854 ER PT S AU Tran, H Webster, CG Zhang, GN AF Hoang Tran Webster, Clayton G. Zhang, Guannan BE Garcke, J Pfluger, D TI A Sparse Grid Method for Bayesian Uncertainty Quantification with Application to Large Eddy Simulation Turbulence Models SO SPARSE GRIDS AND APPLICATIONS - STUTTGART 2014 SE Lecture Notes in Computational Science and Engineering LA English DT Proceedings Paper CT 3rd Workshop on Sparse Grids and Applications (SGA) CY SEP 01-05, 2014 CL Univ Stuttgart, Stuttgart, GERMANY SP SimTech Cluster Excellence, Informatik Forum Stuttgart HO Univ Stuttgart ID PARTIAL-DIFFERENTIAL-EQUATIONS; STOCHASTIC COLLOCATION METHOD; RANDOM INPUT DATA; ATMOSPHERIC BOUNDARY-LAYER; PROBABILISTIC COLLOCATION; POLYNOMIAL CHAOS; CHANNEL FLOW; CYLINDER AB There is wide agreement that the accuracy of turbulence models suffer from their sensitivity with respect to physical input data, the uncertainties of user-elected parameters, as well as the model inadequacy. However, the application of Bayesian inference to systematically quantify the uncertainties in parameters, by means of exploring posterior probability density functions (PPDFs), has been hindered by the prohibitively daunting computational cost associated with the large number of model executions, in addition to daunting computation time per one turbulence simulation. In this effort, we perform in this paper an adaptive hierarchical sparse grid surrogate modeling approach to Bayesian inference of large eddy simulation (LES). First, an adaptive hierarchical sparse grid surrogate for the output of forward models is constructed using a relatively small number of model executions. Using such surrogate, the likelihood function can be rapidly evaluated at any point in the parameter space without simulating the computationally expensive LES model. This method is essentially similar to those developed in Zhang et al. (Water Resour Res 49: 6871-6892, 2013) for geophysical and groundwater models, but is adjusted and applied here for a much more challenging problem of uncertainty quantification of turbulence models. Through a numerical demonstration of the Smagorinsky model of two-dimensional flow around a cylinder at sub-critical Reynolds number, our approach is proven to significantly reduce the number of costly LES executions without losing much accuracy in the posterior probability estimation. Here, the model parameters are calibrated against synthetic data related to the mean flow velocity and Reynolds stresses at different locations in the flow wake. The influence of the user-elected LES parameters on the quality of output data will be discussed. C1 [Hoang Tran; Webster, Clayton G.; Zhang, Guannan] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. RP Webster, CG (reprint author), Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. EM tranha@ornl.gov; webstercg@ornl.gov; zhangg@ornl.gov OI Webster, Clayton/0000-0002-1375-0359; Zhang, Guannan/0000-0001-7256-150X NR 63 TC 1 Z9 1 U1 1 U2 1 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 1439-7358 BN 978-3-319-28262-6; 978-3-319-28260-2 J9 LECT NOTES COMP SCI PY 2016 VL 109 BP 291 EP 313 DI 10.1007/978-3-319-28262-6_12 PG 23 WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA BE9BH UT WOS:000377202300012 ER PT J AU Cui, YG Camarda, GS Hossain, A Yang, G Roy, UN Lall, T James, RB AF Cui, Yonggang Camarda, Giuseppe S. Hossain, Anwar Yang, Ge Roy, Utpal N. Lall, Terry James, Ralph B. TI Modeling an Interwoven Collimator for A 3D Endocavity Gamma Camera SO AIMS MEDICAL SCIENCE LA English DT Article DE gamma camera; interwoven collimator; prostate cancer; 3D imaging; CdZnTe detector; Geant4; Monte-Carlo simulation AB Positron emission tomography (PET) and single-photon emission-computed tomography (SPECT) are important nuclear-medical imaging tools in diagnosing cancers and creating effective treatment plans. Commercially imaging systems are operated externally and can create 3D images of the whole body or of specific organs by rotating the gamma-ray detectors, and then employing software to reconstruct the 3D images from the multiple 2D projections at different angles of view. However, their uses in intraoperative environments or for imaging specific small organs, e.g., the prostate, ovary, and cervix, are limited because of their bulky designs and the long working-distance, hence causing low efficiency and poor spatial-resolution. In such situations, compact imaging devices, e.g., the trans-rectal gamma camera developed at Brookhaven National Laboratory (BNL) and Hybridyne Imaging Technologies, are preferable for detecting intra-prostatic tumors. The camera uses pixilated cadmium zinc telluride (CdZnTe) detectors with a matched parallel-hole collimator. However, their lack of 3D imaging capability limits their use in clinics, because the acquired images cannot be interpreted easily due to missing depth information. Given the constraint on space in such operations, the traditional 3D-image acquisition methods are impractical. For this reason, we designed an interwoven collimator dedicated for 3D imaging using an endocavity probe. This novel collimator allows us to take two or multiple views of a specific organ or tissue without rotating the camera. At the first stage of design for the collimator, we carried out Monte-Carlo simulations to study the response of the collimator and the attached detectors to gamma rays, and then developed a maximum-likelihood-based algorithm for reconstructing 3D images. In this paper, we detail our modeling of the collimator on a cluster Linux computer, and discuss the imaging capability of this novel collimator. C1 [Cui, Yonggang; Camarda, Giuseppe S.; Hossain, Anwar; Yang, Ge; Roy, Utpal N.; James, Ralph B.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Lall, Terry] Gamma Med Technol Inc, Toronto, ON M2N 6K1, Canada. RP Cui, YG (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM ycui@bnl.gov NR 9 TC 0 Z9 0 U1 3 U2 3 PU AMER INST MATHEMATICAL SCIENCES-AIMS PI SPRINGFIELD PA PO BOX 2604, SPRINGFIELD, MO 65801-2604 USA SN 2375-1576 J9 AIMS MED SCI JI AIMS Med. Sci. PY 2016 VL 3 IS 1 BP 114 EP 125 DI 10.3934/medsci.2016.1.114 PG 12 WC Medicine, Research & Experimental SC Research & Experimental Medicine GA DM5YS UT WOS:000376427100007 ER PT S AU Hanson, AD Henry, CS Fiehn, O de Crecy-Lagard, V AF Hanson, Andrew D. Henry, Christopher S. Fiehn, Oliver de Crecy-Lagard, Valerie BE Merchant, SS TI Metabolite Damage and Metabolite Damage Control in Plants SO ANNUAL REVIEW OF PLANT BIOLOGY, VOL 67 SE Annual Review of Plant Biology LA English DT Review; Book Chapter DE cheminformatics; comparative genomics; damage preemption; damage repair; directed overflow; metabolomics ID RID PROTEIN FAMILY; ESCHERICHIA-COLI; RIBOFLAVIN BIOSYNTHESIS; UNDERGROUND METABOLISM; THERMODYNAMIC ANALYSIS; ARABIDOPSIS-THALIANA; ENZYME PROMISCUITY; DIRECTED-OVERFLOW; MASS-SPECTROMETRY; NUDIX HYDROLASES AB It is increasingly clear that (a) many metabolites undergo spontaneous or enzyme-catalyzed side reactions in vivo, (b) the damaged metabolites formed by these reactions can be harmful, and (c) organisms have biochemical systems that limit the buildup of damaged metabolites. These damage-control systems either return a damaged molecule to its pristine state (metabolite repair) or convert harmful molecules to harmless ones (damage preemption). Because all organisms share a core set of metabolites that suffer the same chemical and enzymatic damage reactions, certain damage-control systems are widely conserved across the kingdoms of life. Relatively few damage reactions and damage-control systems are well known. Uncovering new damage reactions and identifying the corresponding damaged metabolites, damage-control genes, and enzymes demands a coordinated mix of chemistry, metabolomics, cheminformatics, biochemistry, and comparative genomics. This review illustrates the above points using examples from plants, which are at least as prone to metabolite damage as other organisms. C1 [Hanson, Andrew D.] Univ Florida, Dept Hort Sci, Gainesville, FL 32611 USA. [de Crecy-Lagard, Valerie] Univ Florida, Microbiol & Cell Sci Dept, Gainesville, FL 32611 USA. [Henry, Christopher S.] Argonne Natl Lab, Div Math & Comp Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Henry, Christopher S.] Univ Chicago, Computat Inst, Chicago, IL 60637 USA. [Fiehn, Oliver] Univ Calif Davis, Genome Ctr, Davis, CA 95616 USA. RP Hanson, AD (reprint author), Univ Florida, Dept Hort Sci, Gainesville, FL 32611 USA.; de Crecy-Lagard, V (reprint author), Univ Florida, Microbiol & Cell Sci Dept, Gainesville, FL 32611 USA.; Henry, CS (reprint author), Argonne Natl Lab, Div Math & Comp Sci, 9700 S Cass Ave, Argonne, IL 60439 USA.; Henry, CS (reprint author), Univ Chicago, Computat Inst, Chicago, IL 60637 USA.; Fiehn, O (reprint author), Univ Calif Davis, Genome Ctr, Davis, CA 95616 USA. EM adha@ufl.edu; chenry@mcs.anl.gov; ofiehn@ucdavis.edu; vcrecy@ufl.edu NR 118 TC 4 Z9 4 U1 11 U2 20 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 1543-5008 BN 978-0-8243-0667-0 J9 ANNU REV PLANT BIOL JI Annu. Rev. Plant Biol. PY 2016 VL 67 BP 131 EP 152 DI 10.1146/annurev-arplant-043015-111648 PG 22 WC Plant Sciences SC Plant Sciences GA BE7SM UT WOS:000375803200006 PM 26667673 ER PT S AU Xu, CC Shanklin, J AF Xu, Changcheng Shanklin, John BE Merchant, SS TI Triacylglycerol Metabolism, Function, and Accumulation in Plant Vegetative Tissues SO ANNUAL REVIEW OF PLANT BIOLOGY, VOL 67 SE Annual Review of Plant Biology LA English DT Review; Book Chapter DE triacylglycerol; fatty acid; beta-oxidation; lipid homeostasis; metabolic engineering ID FATTY-ACID SYNTHESIS; ACETYL-COA CARBOXYLASE; STORAGE OIL MOBILIZATION; YEAST SACCHAROMYCES-CEREVISIAE; MEMBRANE CONTACT SITES; CHAIN ACYL-COENZYME; SYNTHETASE 1 LACS1; ARABIDOPSIS-THALIANA; DIACYLGLYCEROL ACYLTRANSFERASE; CARRIER PROTEIN AB Oils in the form of triacylglycerols are the most abundant energy-dense storage compounds in eukaryotes, and their metabolism plays a key role in cellular energy balance, lipid homeostasis, growth, and maintenance. Plants accumulate oils primarily in seeds and fruits. Plant oils are used for food and feed and, increasingly, as feedstocks for biodiesel and industrial chemicals. Although plant vegetative tissues do not accumulate significant levels of triacylglycerols, they possess a high capacity for their synthesis, storage, and metabolism. The development of plants that accumulate oil in vegetative tissues presents an opportunity for expanded production of triacylglycerols as a renewable and sustainable bioenergy source. Here, we review recent progress in the understanding of triacylglycerol synthesis, turnover, storage, and function in leaves and discuss emerging genetic engineering strategies targeted at enhancing triacylglycerol accumulation in biomass crops. Such plants could potentially be modified to produce oleochemical feedstocks or nutraceuticals. C1 [Xu, Changcheng; Shanklin, John] Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA. RP Xu, CC; Shanklin, J (reprint author), Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA. EM cxu@bnl.gov; shanklin@bnl.gov NR 200 TC 5 Z9 5 U1 25 U2 33 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 1543-5008 BN 978-0-8243-0667-0 J9 ANNU REV PLANT BIOL JI Annu. Rev. Plant Biol. PY 2016 VL 67 BP 179 EP 206 DI 10.1146/annurev-arplant-043015-111641 PG 28 WC Plant Sciences SC Plant Sciences GA BE7SM UT WOS:000375803200008 PM 26845499 ER PT S AU Pauly, M Keegstra, K AF Pauly, Markus Keegstra, Kenneth BE Merchant, SS TI Biosynthesis of the Plant Cell Wall Matrix Polysaccharide Xyloglucan SO ANNUAL REVIEW OF PLANT BIOLOGY, VOL 67 SE Annual Review of Plant Biology LA English DT Review; Book Chapter DE xyloglucan; plant cell wall; nucleotide sugars; glycosyltransferase; glycosidase ID LOCALIZED MULTIPROTEIN COMPLEXES; SUSPENSION-CULTURED CELLS; GLUCAN SYNTHASE CSLC4; SOLID-STATE NMR; GDP-L-FUCOSE; ARABIDOPSIS-THALIANA; O-ACETYLATION; PEA XYLOGLUCAN; OLIGOSACCHARIDE SUBUNITS; FUCOSYLATED XYLOGLUCAN AB Xyloglucan (XyG) is a matrix polysaccharide that is present in the cell walls of all land plants. It consists of a beta-1,4-linked glucan backbone that is further substituted with xylosyl residues. These xylosyl residues can be further substituted with other glycosyl and nonglycosyl substituents that vary depending on the plant family and specific tissue. Advances in plant mutant isolation and characterization, functional genomics, and DNA sequencing have led to the identification of nearly all transferases and synthases necessary to synthesize XyG. Thus, in terms of the molecular mechanisms of plant cell wall polysaccharide biosynthesis, XyG is the most well understood. However, much remains to be learned about the molecular mechanisms of polysaccharide assembly and the regulation of these processes. Knowledge of the XyG biosynthetic machinery allows the XyG structure to be tailored in planta to ascertain the functions of this polysaccharide and its substituents in plant growth and interactions with the environment. C1 [Pauly, Markus] Univ Dusseldorf, Dept Plant Cell Biol & Biotechnol, D-40225 Dusseldorf, Germany. [Keegstra, Kenneth] Michigan State Univ, DOE Great Lakes Bioenergy Res Ctr, DOE Plant Res Lab, E Lansing, MI 48824 USA. [Keegstra, Kenneth] Michigan State Univ, Dept Biochem & Mol Biol, E Lansing, MI 48824 USA. RP Pauly, M (reprint author), Univ Dusseldorf, Dept Plant Cell Biol & Biotechnol, D-40225 Dusseldorf, Germany. EM m.pauly@hhu.de RI Pauly, Markus/B-5895-2008 OI Pauly, Markus/0000-0002-3116-2198 NR 139 TC 8 Z9 8 U1 17 U2 38 PU ANNUAL REVIEWS PI PALO ALTO PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA SN 1543-5008 BN 978-0-8243-0667-0 J9 ANNU REV PLANT BIOL JI Annu. Rev. Plant Biol. PY 2016 VL 67 BP 235 EP 259 DI 10.1146/annurev-arplant-043015-112222 PG 25 WC Plant Sciences SC Plant Sciences GA BE7SM UT WOS:000375803200010 PM 26927904 ER PT J AU Kim, Y Song, H AF Kim, Youngsang Song, Hyunwook TI Investigation of molecular junctions with inelastic electron tunneling spectroscopy SO APPLIED SPECTROSCOPY REVIEWS LA English DT Review DE Inelastic electron tunneling spectroscopy; molecular electronics; molecular junctions ID SELF-ASSEMBLED MONOLAYER; CHARGE-TRANSPORT; METAL JUNCTIONS; VIBRATIONAL SPECTROSCOPY; QUANTUM INTERFERENCE; CONDUCTANCE; MICROSCOPY; DEVICES; TRANSISTORS; TEMPERATURE AB Molecular junctions in which individual molecules are utilized as active electronic components constitute a promising approach for the ultimate miniaturization and integration of electronic devices through the bottom-up strategy. A study on charge transport through the constituent molecules attached to two metallic electrodes is a very challenging task, but advances have been made in recent years. Especially, inelastic electron tunneling spectroscopy (IETS) has recently become a premier analytical tool for investigating nanoscale molecular junctions. The IETS spectrum provides invaluable information about the correlation between charge carriers and molecular vibrations in the junctions. This review discusses how IETS is used to investigate molecular junctions and presents an overview of recent experimental and theoretical studies. C1 [Kim, Youngsang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Song, Hyunwook] Kyung Hee Univ, Dept Appl Phys, Yongin 17104, South Korea. RP Song, H (reprint author), Kyung Hee Univ, Dept Appl Phys, Yongin 17104, South Korea. EM hsong@khu.ac.kr FU Basic Science Research Program through National Research Foundation of Korea [NRF-2013R1A1A1076158] FX This work was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF-2013R1A1A1076158). NR 102 TC 2 Z9 2 U1 7 U2 11 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 0570-4928 EI 1520-569X J9 APPL SPECTROSC REV JI Appl. Spectrosc. Rev. PY 2016 VL 51 IS 7-9 SI SI BP 603 EP 620 DI 10.1080/05704928.2016.1166435 PG 18 WC Instruments & Instrumentation; Spectroscopy SC Instruments & Instrumentation; Spectroscopy GA DK5ZE UT WOS:000374999000009 ER PT J AU Carril, AF Cavalcanti, IFA Menendez, CG Sorensson, A Lopez-Franca, N Rivera, JA Robledo, F Zaninelli, PG Ambrizzi, T Penalba, OC da Rocha, RP Sanchez, E Bettolli, ML Pessacg, N Renom, M Ruscica, R Solman, S Tencer, B Grimm, AM Rusticucci, M Cherchi, A Tedeschi, R Zamboni, L AF Carril, Andrea F. Cavalcanti, Iracema F. A. Menendez, C. G. Sorensson, A. Lopez-Franca, N. Rivera, J. A. Robledo, F. Zaninelli, P. G. Ambrizzi, T. Penalba, O. C. da Rocha, R. P. Sanchez, E. Bettolli, M. L. Pessacg, N. Renom, M. Ruscica, R. Solman, S. Tencer, B. Grimm, A. M. Rusticucci, M. Cherchi, A. Tedeschi, R. Zamboni, L. TI Extreme events in the La Plata basin: a retrospective analysis of what we have learned during CLARIS-LPB project SO CLIMATE RESEARCH LA English DT Article DE Temperature extremes; Precipitation extremes; La Plata Basin; Climate models; Regional climate change ID SOUTHERN SOUTH-AMERICA; SEA-SURFACE TEMPERATURE; EXTRATROPICAL CYCLONE BEHAVIOR; ATLANTIC CONVERGENCE ZONE; NCEP-NCAR REANALYSIS; COLD-AIR INCURSIONS; GENERALIZED FROSTS; EL-NINO; CLIMATE SIMULATIONS; SOIL-MOISTURE AB Extreme climate events over the La Plata basin (LPB) can produce significant impacts due to the importance of the regional agriculture and hydroelectric power production for the local economy. Progress on describing, projecting and understanding extremes in LPB, in the framework of the CLARIS-LPB Europe-South America Network for Climate Change Assessment and Impact Studies in La Plata Basin Project, are reviewed. The paper is based on recent studies and publications, as well as some new diagnostics as indicators of works in progress, and can be considered as an update for the LPB region of previous reviews by Cavalcanti et al. (2015; J Hydrol 523:211-230) and Rusticucci (2012; Atmos Res 106:1-17). Despite the significant advances on regional extremes, some gaps have been identified, and many challenges remain. Much of the recent progress considers temperature and precipitation extremes on timescales varying from synoptic to long-term variability and climate change, essential for impact and vulnerability assessments. Research lines on extremes requiring further efforts include the relative roles of local versus remote forcings, the impact of land use and land management changes, the specific role of soil moisture and land-atmosphere feedbacks as catalysts for heat waves, the impact of the local inhomogeneities in soil moisture, feedback and uncertainties in projections of extremes, as well as seasonal forecast and climate change attribution studies. We suggest combining intensive monitoring and modelling to address these issues. C1 [Carril, Andrea F.; Menendez, C. G.; Sorensson, A.; Lopez-Franca, N.; Robledo, F.; Zaninelli, P. G.; Ruscica, R.; Solman, S.] Ctr Invest Mar & Atmosfera CIMA CONICET UBA, C1428EGA, Buenos Aires, DF, Argentina. [Carril, Andrea F.; Menendez, C. G.; Sorensson, A.; Lopez-Franca, N.; Rivera, J. A.; Robledo, F.; Zaninelli, P. G.; Penalba, O. C.; Bettolli, M. L.; Ruscica, R.; Solman, S.; Rusticucci, M.] Inst Franco Argentino Estudio Clima & Sus Impacto, C1428EGA, Buenos Aires, DF, Argentina. [Cavalcanti, Iracema F. A.; Tedeschi, R.] Natl Inst Space Res CPTEC INPE, Ctr Weather Forecast & Climate Studies, BR-12600000 Sao Paulo, Brazil. [Menendez, C. G.; Penalba, O. C.; Bettolli, M. L.; Solman, S.] Univ Buenos Aires, Dept Ciencias Atmosfera & Oceanos DCAO FCEN, C1428EGA, Buenos Aires, DF, Argentina. [Ambrizzi, T.; da Rocha, R. P.] Univ Sao Paulo, Dept Ciencias Atmosfer, Inst Astron Geofis & Ciencias Atmosfer, BR-05508090 Sao Paulo, Brazil. [Sanchez, E.] Univ Castilla La Mancha, Fac Ciencias Ambientales & Bioquim, Toledo 45071, Spain. [Pessacg, N.] Ctr Nacl Patagon CENPAT CONICET, U9120ACF, Puerto Madryn, Chubut, Argentina. [Renom, M.] Univ Republica, Fac Ciencias, Inst Fis, Unidad Ciencias Atmosfera, Montevideo 11400, Uruguay. [Rivera, J. A.] Inst Argentino Nivol Glaciol & Ciencias Ambiental, RA-5500 Mendoza, Argentina. [Tencer, B.] Univ Victoria, Sch Earth & Ocean Sci, Victoria, BC V8P 5C2, Canada. [Grimm, A. M.] Univ Fed Parana, Dept Phys, BR-81531980 Curitiba, Parana, Brazil. [Cherchi, A.] Fdn Ctr Euromediterraneo Cambiamenti Climat, I-40127 Bologna, Italy. [Cherchi, A.] Ist Nazl Geofis & Vulcanol, I-40127 Bologna, Italy. [Zamboni, L.] Argonne Natl Lab, Div Math & Comp Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Carril, AF (reprint author), Ctr Invest Mar & Atmosfera CIMA CONICET UBA, C1428EGA, Buenos Aires, DF, Argentina.; Carril, AF (reprint author), Inst Franco Argentino Estudio Clima & Sus Impacto, C1428EGA, Buenos Aires, DF, Argentina. EM carril@cima.fcen.uba.ar RI Sanchez, Enrique/L-5086-2014; OI Sanchez, Enrique/0000-0002-7720-4437; Rivera, Juan/0000-0001-7754-1612; Lopez-Franca Arema, Noelia/0000-0001-8254-9707 FU European Community's Seventh Framework Programme (CLARIS-LPB) [212492]; Argentinean agency CONICET [PIP 112-201101-00932]; Argentinean agency ANPCyT [PICT-2014-0887]; French National Programme LEFE/INSU [AO 2015-876370]; FAPESP [08/58101-9]; CNPq; ITV (Institute Vale of Technology) FX This work was supported by the European Community's Seventh Framework Programme (CLARIS-LPB, Grant Agreement No. 212492), by the Argentinean agencies CONICET (PIP 112-201101-00932) and ANPCyT (PICT-2014-0887) and by the French National Programme LEFE/INSU (AO 2015-876370). T.A. also thanks the partial support from FAPESP (08/58101-9), CNPq and ITV (Institute Vale of Technology). NR 162 TC 2 Z9 2 U1 3 U2 6 PU INTER-RESEARCH PI OLDENDORF LUHE PA NORDBUNTE 23, D-21385 OLDENDORF LUHE, GERMANY SN 0936-577X EI 1616-1572 J9 CLIM RES JI Clim. Res. PY 2016 VL 68 IS 2-3 BP 95 EP 116 DI 10.3354/cr01374 PG 22 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA DM5FB UT WOS:000376372000002 ER PT S AU Shaw, AJ Schmutz, J Devos, N Shu, S Carrell, AA Weston, DJ AF Shaw, A. J. Schmutz, J. Devos, N. Shu, S. Carrell, A. A. Weston, D. J. BE Rensing, SA TI The Sphagnum Genome Project: A New Model for Ecological and Evolutionary Genomics SO GENOMES AND EVOLUTION OF CHAROPHYTES, BRYOPHYTES, LYCOPHYTES AND FERNS SE Advances in Botanical Research LA English DT Review; Book Chapter ID LAND PLANTS; PEAT MOSSES; RNA-SEQ; BRYOPHYTA; SPHAGNACEAE; ORDOVICIAN; GENERATION; PEATLANDS; ORIGIN; BOGS AB The inception of the Sphagnum (peat moss) genome project marks the first plant-based sequencing project aimed specifically at carbon cycling genomics in a plant system relevant to ecological and evolutionary genomics. Sphagnum provides considerable intra-and interspecific variation at the nucleotide level, and in physiology, morphology, net production, decomposition and carbon accumulation (peat formation). Because of the large number of peat moss species, their diversity in mating systems, and clear patterns of niche differentiation, Sphagnum provides an exceptionally valuable complement to Physcomitrella patens and Ceratodon purpureus as moss models for genomic research. Here we review the organismal biology of Sphagnum including phylogeny, life cycle, mating systems, ecology and niche differentiation. We include the current state of Sphagnum genomic resources, in vitro methods and germplasm. A use-case is provided to address questions concerning epigenetics and reproduction. C1 [Shaw, A. J.; Devos, N.; Carrell, A. A.] Duke Univ, Durham, NC USA. [Schmutz, J.] HudsonAlpha Inst Biotechnol, Huntsville, AL USA. [Shu, S.] Joint Genome Inst, Dept Energy, Walnut Creek, CA USA. [Carrell, A. A.; Weston, D. J.] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Shaw, AJ (reprint author), Duke Univ, Durham, NC USA. EM shaw@duke.edu RI Schmutz, Jeremy/N-3173-2013; OI Schmutz, Jeremy/0000-0001-8062-9172; Carrell, Alyssa/0000-0003-1142-4709 NR 53 TC 2 Z9 2 U1 11 U2 16 PU ACADEMIC PRESS LTD-ELSEVIER SCIENCE LTD PI LONDON PA 24-28 OVAL ROAD, LONDON NW1 7DX, ENGLAND SN 0065-2296 BN 978-0-12-801324-3; 978-0-12-801102-7 J9 ADV BOT RES JI Adv. Bot. Res. PY 2016 VL 78 BP 167 EP 187 DI 10.1016/bs.abr.2016.01.003 PG 21 WC Plant Sciences SC Plant Sciences GA BE8RN UT WOS:000376935600006 ER PT J AU Moradi, M Kim, JC Qi, JF Xu, K Li, X Ceder, G Belcher, AM AF Moradi, Maryam Kim, Jae Chul Qi, Jifa Xu, Kang Li, Xin Ceder, Gerbrand Belcher, Angela M. TI A bio-facilitated synthetic route for nano-structured complex electrode materials SO GREEN CHEMISTRY LA English DT Article ID LITHIUM-ION BATTERIES; CATHODE MATERIAL; MONOCLINIC LIMNBO3; CAPACITY; COMPOSITE AB We investigate an energy-efficient synthesis that merges the bio-templated technique and solid-state reactions to produce nano-structured lithiated polyanions. With the aid of bio-templates based on an M13 virus, the thermal budget of an annealing process can be reduced, and the nano-structured characteristics of the precursors are preserved in the product. This method enables us to successfully prepare monoclinic LiMnBO3 with an average particle size of 20 nm in a 1 h annealing process, showing improved electrochemical properties compared with the conventionally synthesized one. Thus, we consider that this bio-facilitated method can open up an environmentally-friendly pathway to produce nano-structured electrode materials with an enhanced performance. C1 [Moradi, Maryam; Kim, Jae Chul; Qi, Jifa; Li, Xin; Ceder, Gerbrand; Belcher, Angela M.] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Moradi, Maryam; Qi, Jifa; Li, Xin; Belcher, Angela M.] MIT, David H Koch Inst Integrat Canc Res, Cambridge, MA 02139 USA. [Moradi, Maryam; Qi, Jifa; Belcher, Angela M.] MIT, Dept Biol Engn, Cambridge, MA 02139 USA. [Kim, Jae Chul; Ceder, Gerbrand] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Xu, Kang] US Army, Res Lab, Power & Energy Div Sensor, Adelphi, MD 20783 USA. [Xu, Kang] US Army, Res Lab, Elect Devices Directorate, Adelphi, MD 20783 USA. [Ceder, Gerbrand] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Belcher, AM (reprint author), MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.; Belcher, AM (reprint author), MIT, David H Koch Inst Integrat Canc Res, Cambridge, MA 02139 USA.; Belcher, AM (reprint author), MIT, Dept Biol Engn, Cambridge, MA 02139 USA. EM belcher@mit.edu RI bagheri, amir/C-3274-2017 FU Institute for Collaborative Biotechnologies from the U.S. Army Research Office [W911NF-09-0001]; MRSEC Program of the National Science Foundation [DMR-0819762]; Office of Vehicle Technologies of the U.S. Department of Energy [DE-AC02-05CH11231] FX This study was supported by the Institute for Collaborative Biotechnologies through grant W911NF-09-0001 from the U.S. Army Research Office. The content of the information does not necessarily reflect the position or the policy of the Government, and no official endorsement should be inferred. J.C. Kim, X. Li, and G. Ceder acknowledge Robert Bosch GmbH, Umicore, and the MRSEC Program of the National Science Foundation under award number DMR-0819762 and by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under Contract no. DE-AC02-05CH11231, under the Batteries for Advanced Transportation Technologies (BATT) Program for financial support. NR 33 TC 3 Z9 3 U1 8 U2 19 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 2016 VL 18 IS 9 BP 2619 EP 2624 DI 10.1039/c6gc00273k PG 6 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA DK9ZO UT WOS:000375291100007 ER PT J AU Wang, HL Zhang, LB Deng, TS Ruan, H Hou, XL Cort, JR Yang, B AF Wang, Hongliang Zhang, Libing Deng, Tiansheng Ruan, Hao Hou, Xianglin Cort, John R. Yang, Bin TI ZnCl2 induced catalytic conversion of softwood lignin to aromatics and hydrocarbons SO GREEN CHEMISTRY LA English DT Article ID BIOMASS-DERIVED LIGNIN; ZINC-CHLORIDE; SUBSTITUTED PHENOLS; BOND-CLEAVAGE; AQUEOUS-PHASE; 2D NMR; DEPOLYMERIZATION; WATER; HYDRODEOXYGENATION; HYDROGENOLYSIS AB Selective cleavage of C-O-C bonds in lignin without disrupting the C-C linkages can result in releasing aromatic monomers and dimers that can be subsequently converted into chemicals and fuels. Results from this study showed that both biomass-derived lignin and lignin model compounds were depolymerized in a highly concentrated ZnCl2 solution under relatively mild conditions (120 degrees C-200 degrees C, 4-6 h). Zn2+ ions in highly concentrated ZnCl2 aqueous solutions appeared to selectively coordinate with C-O-C bonds to cause the key linkages of lignin to be much easier to cleave under mild conditions. In a 63 wt% ZnCl2 solution at 200 degrees C for 6 h, nearly half of the softwood technical lignin was converted to oil products, of which the majority were alkylphenols. Results indicated that most of the beta-O-4 and C-methyl-OAr bonds of the lignin model compounds were cleaved under the above reaction conditions, providing a foundation towards understanding lignin depolymerization in a concentrated ZnCl2 solution. Furthermore, by adding Ru/C as a co-catalyst, the phenolic products were further converted into more stable cyclic hydrocarbons via hydrodeoxygenation and coupling reactions. C1 [Wang, Hongliang; Zhang, Libing; Ruan, Hao; Yang, Bin] Washington State Univ, Biol Syst Engn & Bioprod Sci & Engn Lab, 2710 Crimson Way, Richland, WA 99354 USA. [Deng, Tiansheng; Hou, Xianglin] Chinese Acad Sci, Biorefinery Res & Engn Ctr, Inst Coal Chem, 27 South Taoyuan Rd, Taiyuan 030001, Peoples R China. [Cort, John R.] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99354 USA. RP Yang, B (reprint author), Washington State Univ, Biol Syst Engn & Bioprod Sci & Engn Lab, 2710 Crimson Way, Richland, WA 99354 USA. EM binyang@tricity.wsu.edu OI yang, bin/0000-0003-1686-8800 FU Sun Grant-DOT Award [T0013G-A- Task 8]; Seattle-based Joint Center for Aerospace Technology Innovation; Department of Energy's Office of Biological and Environmental Research (BER) FX We are grateful to the Sun Grant-DOT Award # T0013G-A- Task 8, and the Seattle-based Joint Center for Aerospace Technology Innovation for funding this research. Part of this work was conducted at the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility located at the Pacific Northwest National Laboratory (PNNL) and sponsored by the Department of Energy's Office of Biological and Environmental Research (BER). We also thank Drs Hongfei Wang, Yunqiao Pu, and Ms. Marie S. Swita for insightful discussions. NR 51 TC 5 Z9 5 U1 12 U2 41 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 2016 VL 18 IS 9 BP 2802 EP 2810 DI 10.1039/c5gc02967h PG 9 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA DK9ZO UT WOS:000375291100029 ER PT S AU Perez, H Hernandez, B Rudomin, I Ayguade, E AF Perez, Hugo Hernandez, Benjamin Rudomin, Isaac Ayguade, Eduard BE Gitler, I Klapp, J TI Scaling Crowd Simulations in a GPU Accelerated Cluster SO HIGH PERFORMANCE COMPUTER APPLICATIONS SE Communications in Computer and Information Science LA English DT Proceedings Paper CT 6th International Conference on Supercomputing in Mexico (ISUM) CY MAR 09-13, 2015 CL Mexico City, MEXICO DE Crowds; Simulation; Visualization; Parallel programming models; Accelerators; Heterogeneous architecture; GPU cluster; HPC AB Programmers need to combine different programming models and fully optimize their codes to take advantage of various levels of parallelism available in heterogeneous clusters. To reduce the complexity of this process, we propose a task-based approach for crowd simulation using OmpSs, CUDA and MPI, which allows taking the full advantage of computational resources available in heterogeneous clusters. We also present the performance analysis of the algorithm under different workloads executed on a GPU Cluster. C1 [Perez, Hugo; Ayguade, Eduard] Univ Politecn Cataluna, BarcelonaTECH, Barcelona, Spain. [Perez, Hugo; Rudomin, Isaac; Ayguade, Eduard] Barcelona Supercomp Ctr, Barcelona, Spain. [Hernandez, Benjamin] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Perez, H (reprint author), Univ Politecn Cataluna, BarcelonaTECH, Barcelona, Spain.; Perez, H (reprint author), Barcelona Supercomp Ctr, Barcelona, Spain. EM hperez@bsc.es OI Rudomin, Isaac/0000-0002-1672-1756 NR 15 TC 0 Z9 0 U1 0 U2 1 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 1865-0929 BN 978-3-319-32243-8; 978-3-319-32242-1 J9 COMM COM INF SC PY 2016 VL 595 BP 461 EP 472 DI 10.1007/978-3-319-32243-8_32 PG 12 WC Computer Science, Hardware & Architecture; Computer Science, Theory & Methods SC Computer Science GA BE8BZ UT WOS:000376262000032 ER PT B AU Jones, SA AF Jones, Scott A. BE Knopf, JW TI The Multilateral Export Control Regimes Informality Begets Collaboration SO INTERNATIONAL COOPERATION ON WMD NONPROLIFERATION SE Studies in Security and International Affairs LA English DT Article; Book Chapter ID COMPLEX C1 [Jones, Scott A.] Univ Georgia, Ctr Int Trade & Secur, Athens, GA 30602 USA. [Jones, Scott A.] Delegat Commiss EU, Washington, DC USA. [Jones, Scott A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Jones, SA (reprint author), Univ Georgia, Ctr Int Trade & Secur, Athens, GA 30602 USA. NR 49 TC 0 Z9 0 U1 0 U2 0 PU UNIV GEORGIA PRESS PI ATHENS PA ATHENS, GA 30602 USA BN 978-0-8203-4891-9; 978-0-8203-4527-7 J9 STUD SECUR INT AFF PY 2016 BP 23 EP 45 PG 23 WC International Relations; Political Science SC International Relations; Government & Law GA BE6KD UT WOS:000374259300003 ER PT B AU Kutchesfahani, SZ AF Kutchesfahani, Sara Z. BE Knopf, JW TI Bilateral Cooperation on Nonproliferation The Role of an Epistemic Community in Argentina and Brazil's Creation of a Joint Safeguards Arrangement SO INTERNATIONAL COOPERATION ON WMD NONPROLIFERATION SE Studies in Security and International Affairs LA English DT Article; Book Chapter ID NUCLEAR; WORLD C1 [Kutchesfahani, Sara Z.] Univ Georgia UGA, CITS, Athens, GA 30602 USA. [Kutchesfahani, Sara Z.] UGA, Sch Publ & Int Affairs, Athens, GA 30602 USA. [Kutchesfahani, Sara Z.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Kutchesfahani, SZ (reprint author), Univ Georgia UGA, CITS, Athens, GA 30602 USA.; Kutchesfahani, SZ (reprint author), UGA, Sch Publ & Int Affairs, Athens, GA 30602 USA. NR 36 TC 0 Z9 0 U1 0 U2 0 PU UNIV GEORGIA PRESS PI ATHENS PA ATHENS, GA 30602 USA BN 978-0-8203-4891-9; 978-0-8203-4527-7 J9 STUD SECUR INT AFF PY 2016 BP 229 EP 249 PG 21 WC International Relations; Political Science SC International Relations; Government & Law GA BE6KD UT WOS:000374259300012 ER PT J AU Turner, DD Kneifel, S Cadeddu, MP AF Turner, D. D. Kneifel, S. Cadeddu, M. P. TI An Improved Liquid Water Absorption Model at Microwave Frequencies for Supercooled Liquid Water Clouds SO JOURNAL OF ATMOSPHERIC AND OCEANIC TECHNOLOGY LA English DT Article ID COMPLEX DIELECTRIC-CONSTANT; GROUND-BASED OBSERVATIONS; RADIATIVE-TRANSFER; GLOBAL OCEANS; RADIOMETER; PERMITTIVITY; SSM/I; PATH; CALIBRATION; RETRIEVALS AB An improved liquid water absorption model is developed for frequencies between 0.5 and 500 GHz. The empirical coefficients for this model were retrieved from a dataset that consists of both laboratory observations of the permittivity of liquid water (primarily at temperatures above 0 degrees C) and field observations collected by microwave radiometers in three separate locations with observations at temperatures as low as -32 degrees C. An optimal estimation framework is used to retrieve the model's coefficients. This framework shows that there is high information content in the observations for seven of the nine model coefficients, but that the uncertainties in all of the coefficients result in less than 15% uncertainty in the liquid water absorption coefficient for all temperatures between -32 degrees and 0 degrees C and frequencies between 23 and 225 GHz. Furthermore, this model is more consistent with both the laboratory and field observations over all frequencies and temperatures than other popular absorption models. C1 [Turner, D. D.] NOAA, Natl Severe Storms Lab, 120 David L Boren Blvd, Norman, OK 73072 USA. [Kneifel, S.] McGill Univ, Dept Atmospher & Ocean Sci, Montreal, PQ, Canada. [Cadeddu, M. P.] Argonne Natl Lab, Lemont, IL USA. RP Turner, DD (reprint author), NOAA, Natl Severe Storms Lab, 120 David L Boren Blvd, Norman, OK 73072 USA. EM dave.turner@noaa.gov RI Kneifel, Stefan/A-2044-2015 OI Kneifel, Stefan/0000-0003-2220-2968 FU U.S. Department of Energy's Atmospheric System Research (ASR) program [DE-SC0008830]; NOAA; German Academic Exchange Service (DAAD); ASR; U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, Atmospheric Radiation Measurement Infrastructure Basic Energy Sciences [DE-AC02-06CH11357] FX This work was supported by the U.S. Department of Energy's Atmospheric System Research (ASR) program by Grant DE-SC0008830 and by NOAA. The contributions to this study by S. Kneifel were supported by a postdoctoral fellowship from the German Academic Exchange Service (DAAD) and also partly funded by ASR. Effort at Argonne National Laboratory is supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, Atmospheric Radiation Measurement Infrastructure Basic Energy Sciences, under Contract DE-AC02-06CH11357. We thank Dusan Zrnic for his helpful comments on a draft of this manuscript. The excellent comments from three anonymous reviewers were also appreciated. NR 43 TC 3 Z9 3 U1 6 U2 10 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0739-0572 EI 1520-0426 J9 J ATMOS OCEAN TECH JI J. Atmos. Ocean. Technol. PD JAN PY 2016 VL 33 IS 1 BP 33 EP 44 DI 10.1175/JTECH-D-15-0074.1 PG 12 WC Engineering, Ocean; Meteorology & Atmospheric Sciences SC Engineering; Meteorology & Atmospheric Sciences GA DM3JQ UT WOS:000376243100003 ER PT S AU Xu, CC Andre, C Fan, JL Shanklin, J AF Xu, Changcheng Andre, Carl Fan, Jilian Shanklin, John BE Nakamura, Y LiBeisson, Y TI Cellular Organization of Triacylglycerol Biosynthesis in Microalgae SO LIPIDS IN PLANT AND ALGAE DEVELOPMENT SE Subcellular Biochemistry LA English DT Article; Book Chapter DE Triacylglycerol; Acyl remodeling; Oil droplet; Chloroplast; Endoplasmic reticulum ID ALGAE FUCUS-VESICULOSUS; LIPID DROPLET PROTEIN; FATTY-ACID SYNTHESIS; CHLAMYDOMONAS-REINHARDTII; DIACYLGLYCEROL ACYLTRANSFERASE; SACCHAROMYCES-CEREVISIAE; ENDOPLASMIC-RETICULUM; PHOSPHATIDATE PHOSPHATASE; GLYCEROLIPID METABOLISM; ASCOPHYLLUM-NODOSUM AB Eukaryotic cells are characterized by compartmentalization and specialization of metabolism within membrane-bound organelles. Nevertheless, many fundamental processes extend across multiple subcellular compartments. Here, we describe and assess the pathways and cellular organization of triacylglycerol biosynthesis in microalgae. In particular, we emphases the dynamic interplay among the endoplasmic reticulum, lipid droplets and chloroplasts in acyl remodeling and triacylglycerol accumulation under nitrogen starvation in the model alga Chlamydomonas reinhardtii. C1 [Xu, Changcheng; Andre, Carl; Fan, Jilian; Shanklin, John] Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA. RP Xu, CC (reprint author), Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA. EM cxu@bnl.gov NR 83 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI NEW YORK PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES SN 0306-0225 BN 978-3-319-25979-6; 978-3-319-25977-2 J9 SUBCELL BIOCHEM JI Subcell. Biochem. PY 2016 VL 86 BP 207 EP 221 DI 10.1007/978-3-319-25979-6_9 D2 10.1007/978-3-319-25979-6 PG 15 WC Biotechnology & Applied Microbiology; Plant Sciences SC Biotechnology & Applied Microbiology; Plant Sciences GA BE8KI UT WOS:000376528700010 PM 27023237 ER PT J AU Khangaonkar, T Long, W Sackmann, B Mohamedali, T Hamlet, AF AF Khangaonkar, Tarang Long, Wen Sackmann, Brandon Mohamedali, Teizeen Hamlet, Alan F. TI Sensitivity of Circulation in the Skagit River Estuary to Sea Level Rise and Future Flows SO NORTHWEST SCIENCE LA English DT Article DE sea level rise; future hydrology; estuarine circulation; Skagit River; salinity intrusion ID PUGET-SOUND; FINITE-VOLUME; OCEAN MODEL; WASHINGTON; SIMULATION AB Future climate simulations based on the Intergovernmental Panel on Climate Change emissions scenario (A1B) have shown that the Skagit River flow will be affected, which may lead to modification of the estuarine hydrodynamics. There is considerable uncertainty, however, about the extent and magnitude of resulting change, given accompanying sea level rise and site-specific complexities with multiple interconnected basins. To help quantify the future hydrodynamic response, we developed a three-dimensional model of the Skagit River estuary using the Finite Volume Community Ocean Model (FVCOM). The model was set up with localized high-resolution grids in Skagit and Padilla Bay sub-basins within the intermediate-scale FVCOM based model of the Salish Sea (greater Puget Sound and Georgia Basin). Future changes to salinity and annual transport through the basin were examined. The results confirmed the existence of a residual estuarine flow that enters Skagit Bay from Saratoga Passage to the south and exits through Deception Pass. Freshwater from the Skagit River is transported out in the surface layers primarily through Deception Pass and Saratoga Passage, and only a small fraction (similar to 4%) is transported to Padilla Bay. The moderate future perturbations of A1B emissions, corresponding river flow, and sea level rise of 0.48 m examined here result only in small incremental changes to salinity structure and interbasin freshwater distribution and transport. An increase in salinity of similar to 1 psu in the near-shore environment and a salinity intrusion of approximately 3 km further upstream is predicted in Skagit River, well downstream of drinking water intakes. C1 [Khangaonkar, Tarang; Long, Wen] Pacific NW Natl Lab, Marine Sci Div, 1100 Dexter Ave North,Suite 400, Seattle, WA 98109 USA. [Sackmann, Brandon] Integral Counseling Inc, 1205 West Bay Dr, Olympia, WA 98502 USA. [Mohamedali, Teizeen] Washington State Dept Ecol, POB 47600, Olympia, WA 98504 USA. [Hamlet, Alan F.] Univ Notre Dame, Dept Civil & Environm Engn & Earth Sci, 156 Fitzpatrick Hall, Notre Dame, IN 46556 USA. RP Khangaonkar, T (reprint author), Pacific NW Natl Lab, Marine Sci Div, 1100 Dexter Ave North,Suite 400, Seattle, WA 98109 USA. EM tarang.khangaonkar@pnnl.gov NR 37 TC 1 Z9 1 U1 2 U2 4 PU NORTHWEST SCIENTIFIC ASSOC PI SEATTLE PA JEFFREY DUDA, USGS, WESTERN FISHERIES RES CTR, 6505 NE 65 ST, SEATTLE, WA 98115 USA SN 0029-344X EI 2161-9859 J9 NORTHWEST SCI JI Northwest Sci. PD JAN PY 2016 VL 90 IS 1 BP 94 EP 118 PG 25 WC Ecology SC Environmental Sciences & Ecology GA DM8NN UT WOS:000376621300007 ER PT J AU Bragg, AD Ireland, PJ Collins, LR AF Bragg, Andrew D. Ireland, Peter J. Collins, Lance R. TI Forward and backward in time dispersion of fluid and inertial particles in isotropic turbulence SO PHYSICS OF FLUIDS LA English DT Article ID FULLY-DEVELOPED TURBULENCE; RELATIVE DISPERSION; HEAVY-PARTICLES; PAIR DISPERSION; FLOWS; INTERMITTENCY; VELOCITY; STATISTICS; DIFFUSION AB In this paper, we investigate both theoretically and numerically the Forward-In-Time (FIT) and Backward-In-Time (BIT) dispersion of fluid and inertial particle-pairs in isotropic turbulence. Fluid particles are known to separate faster BIT than FIT in three-dimensional turbulence, and we find that inertial particles do the same. However, we find that the irreversibility in the inertial particle dispersion is in general much stronger than that for fluid particles. For example, the ratio of the BIT to FIT mean-square separation can be up to an order of magnitude larger for the inertial particles than for the fluid particles. We also find that for both the inertial and fluid particles, the irreversibility becomes stronger as the scale of their separation decreases. Regarding the physical mechanism for the irreversibility, we argue that whereas the irreversibility of fluid particle-pair dispersion can be understood in terms of a directional bias arising from the energy transfer process in turbulence, inertial particles experience an additional source of irreversibility arising from the non-local contribution to their velocity dynamics, a contribution that vanishes in the limit St -> 0, where St is the particle Stokes number. For each given initial (final, in the BIT case) separation, r(0), there is an optimum value of St for which the dispersion irreversibility is strongest, as such particles are optimally affected by both sources of irreversibility. We derive analytical expressions for the BIT, mean-square separation of inertial particles and compare the predictions with numerical data obtained from a Re-lambda approximate to 582 (where Re-lambda is the Taylor Reynolds number) Direct Numerical Simulation (DNS) of particle-laden isotropic turbulent flow. The small-time theory, which in the dissipation range is valid for times <= max[St tau(eta), tau(eta)] (where tau(eta) is the Kolmogorov time scale), is in excellent agreement with the DNS. The theory for long-times is in good agreement with the DNS provided that St is small enough so that the inertial particle motion at long-times may be considered as a perturbation about the fluid particle motion, a condition that would in fact be satisfied for arbitrary St at sufficiently long-times in the limit Re-lambda -> infinity. (C) 2016 AIP Publishing LLC. C1 [Bragg, Andrew D.; Ireland, Peter J.; Collins, Lance R.] Cornell Univ, Sibley Sch Mech & Aerosp Engn, Ithaca, NY 14853 USA. [Bragg, Andrew D.; Ireland, Peter J.; Collins, Lance R.] Int Collaborat Turbulence Res, Ithaca, NY USA. [Bragg, Andrew D.] Los Alamos Natl Lab, Appl Math & Plasma Phys Grp, Los Alamos, NM 87545 USA. RP Bragg, AD (reprint author), Cornell Univ, Sibley Sch Mech & Aerosp Engn, Ithaca, NY 14853 USA.; Bragg, AD (reprint author), Int Collaborat Turbulence Res, Ithaca, NY USA.; Bragg, AD (reprint author), Los Alamos Natl Lab, Appl Math & Plasma Phys Grp, Los Alamos, NM 87545 USA. EM adbragg265@gmail.com FU National Science Foundation through CBET [0967349]; Cornell University; U.S. National Center for Atmospheric Research30 [ACOR00001, P35091057] FX The work was supported by the National Science Foundation through CBET Grant No. 0967349 and through a graduate research fellowship to P.J.I. Additional funding was provided by Cornell University. Computational simulations were performed on Yellowstone (ark:/85065/d7wd3xhc) at the U.S. National Center for Atmospheric Research30 under Grant Nos. ACOR00001 and P35091057. NR 48 TC 4 Z9 4 U1 7 U2 9 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1070-6631 EI 1089-7666 J9 PHYS FLUIDS JI Phys. Fluids PD JAN PY 2016 VL 28 IS 1 AR 013305 DI 10.1063/1.4939694 PG 32 WC Mechanics; Physics, Fluids & Plasmas SC Mechanics; Physics GA DK0ID UT WOS:000374595500030 ER PT J AU Siefert, JA Shingledecker, JP DuPont, JN David, SA AF Siefert, J. A. Shingledecker, J. P. DuPont, J. N. David, S. A. TI Weldability and weld performance of candidate nickel based superalloys for advanced ultrasupercritical fossil power plants Part II: weldability and cross-weld creep performance SO SCIENCE AND TECHNOLOGY OF WELDING AND JOINING LA English DT Review DE Advanced Ultrasupercritical; Nickel base alloys; Weldability; Creep; Cross-weld performance ID DUCTILITY-DIP CRACKING; STRAIN-AGE CRACKING; ALLOY; SUSCEPTIBILITY; PRECIPITATION; TEMPERATURE; LIQUATION; IN740 AB Fossil fuel will continue to be the major source of energy for the foreseeable future. To meet the demand for clean and affordable energy, an increase in the operating efficiency of fossil fired power plants is necessary. There are several initiatives worldwide to achieve efficiencies >45% HHV (higher heating value) through an increase in steam temperature (700-760 degrees C) and pressure (27.6-34.5 MPa). Realising this goal requires materials with excellent creep rupture properties and corrosion resistance at elevated temperatures. Two previous papers addressed the welding and weldability of ferritic and austenitic stainless steels. Welding and weldability of nickel based alloys will be discussed in a two-part paper. In this paper, the primary focus will be on the behaviour of candidate nickel based alloys that are being proposed in advanced ultrasupercritical power plants and with regard to weldability (Part I) and cross-weld creep performance (Part II). C1 [Siefert, J. A.; Shingledecker, J. P.] Elect Power Res Inst, 1300 West WT Harris Blvd, Charlotte, NC 28262 USA. [DuPont, J. N.] Lehigh Univ, Dept Mat Sci & Engn, 5 E Packer Ave, Bethlehem, PA 18015 USA. [David, S. A.] Oak Ridge Natl Lab, One Bethel Valley Rd, Oak Ridge, TN 37831 USA. RP Siefert, JA (reprint author), Elect Power Res Inst, 1300 West WT Harris Blvd, Charlotte, NC 28262 USA. EM jsiefert@epri.com NR 81 TC 0 Z9 0 U1 7 U2 15 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 1362-1718 EI 1743-2936 J9 SCI TECHNOL WELD JOI JI Sci. Technol. Weld. Join. PY 2016 VL 21 IS 5 BP 397 EP 428 DI 10.1080/13621718.2016.1143708 PG 32 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA DM8JP UT WOS:000376608600008 ER PT S AU Valdez, CA AF Valdez, Carlos A. BE AttaUrRahman TI The Total Synthesis of (-)-Tetrodotoxin: A Historical Account SO STUDIES IN NATURAL PRODUCTS CHEMISTRY, VOL 47: BIOACTIVE NATURAL PRODUCTS SE Studies in Natural Products Chemistry LA English DT Article; Book Chapter ID C-H INSERTION; CARBONYL METHYLENATION; AMINATION REACTIONS; ORGANIC-SYNTHESIS; D-GLUCOSE; TETRODOTOXIN; OXIDATION; DERIVATIVES; REARRANGEMENT; ACTIVATION C1 [Valdez, Carlos A.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA USA. [Valdez, Carlos A.] Lawrence Livermore Natl Lab, Forens Sci Ctr, Livermore, CA USA. RP Valdez, CA (reprint author), Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA USA.; Valdez, CA (reprint author), Lawrence Livermore Natl Lab, Forens Sci Ctr, Livermore, CA USA. NR 68 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA SARA BURGERHARTSTRAAT 25, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1572-5995 BN 978-0-444-63611-9; 978-0-444-63603-4 J9 STUD NAT PROD CHEM JI Stud. Nat. Prod. Chem. PY 2016 VL 47 BP 235 EP 260 DI 10.1016/B978-0-444-63603-4.00007-3 PG 26 WC Plant Sciences; Chemistry, Medicinal SC Plant Sciences; Pharmacology & Pharmacy GA BE7QC UT WOS:000375719500008 ER PT J AU Bae, SY Hong, SY Lim, KSS AF Bae, Soo Ya Hong, Song-You Lim, Kyo-Sun Sunny TI Coupling WRF Double-Moment 6-Class Microphysics Schemes to RRTMG Radiation Scheme in Weather Research Forecasting Model SO ADVANCES IN METEOROLOGY LA English DT Article ID CLOUD MICROPHYSICS; CLIMATE MODELS; PARAMETERIZATION; PRECIPITATION; IMPLEMENTATION; RESOLUTION; SYSTEM AB A method to explicitly calculate the effective radius of hydrometeors in the Weather Research Forecasting (WRF) double-moment 6-class (WDM6) microphysics scheme is designed to tackle the physical inconsistency in cloud properties between the microphysics and radiation processes. At each model time step, the calculated effective radii of hydrometeors from the WDM6 scheme are linked to the Rapid Radiative Transfer Model for GCMs (RRTMG) scheme to consider the cloud effects in radiative flux calculation. This coupling effect of cloud properties between the WDM6 and RRTMG algorithms is examined for a heavy rainfall event in Korea during 25-27 July 2011, and it is compared to the results from the control simulation in which the effective radius is prescribed as a constant value. It is found that the derived radii of hydrometeors in the WDM6 scheme are generally larger than the prescribed values in the RRTMG scheme. Consequently, shortwave fluxes reaching the ground (SWDOWN) are increased over less cloudy regions, showing a better agreement with a satellite image. The overall distribution of the 24-hour accumulated rainfall is not affected but its amount is changed. A spurious rainfall peak over the Yellow Sea is alleviated, whereas the local maximum in the central part of the peninsula is increased. C1 [Bae, Soo Ya; Hong, Song-You] Korea Inst Atmospher Predict Syst, 35 Boramae Ro 5 Gil, Seoul 70770, South Korea. [Lim, Kyo-Sun Sunny] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99354 USA. RP Bae, SY (reprint author), Korea Inst Atmospher Predict Syst, 35 Boramae Ro 5 Gil, Seoul 70770, South Korea. EM sy.bae@kiaps.org RI Hong, Song-You/I-3824-2012 FU R&D project on the development of global numerical weather prediction systems of the Korea Institute of Atmospheric Prediction Systems (KIAPS) - Korea Meteorological Administration (KMA); DOE by Battelle Memorial Institute [DE-AC05-76RLO 1830] FX This work has been carried out through the R&D project on the development of global numerical weather prediction systems of the Korea Institute of Atmospheric Prediction Systems (KIAPS) funded by the Korea Meteorological Administration (KMA). Pacific Northwest National Laboratory is operated for DOE by Battelle Memorial Institute under Contract DE-AC05-76RLO 1830. NR 35 TC 0 Z9 0 U1 3 U2 8 PU HINDAWI PUBLISHING CORP PI NEW YORK PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA SN 1687-9309 EI 1687-9317 J9 ADV METEOROL JI Adv. Meteorol. PY 2016 AR 5070154 DI 10.1155/2016/5070154 PG 11 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DM4HY UT WOS:000376309300001 ER PT J AU Harris, D Ummadi, JG Thurber, AR Allau, Y Verba, C Colwell, F Torres, ME Koley, D AF Harris, Dustin Ummadi, Jyothir Ganesh Thurber, Andrew R. Allau, Yvan Verba, Circe Colwell, Frederick Torres, Marta E. Koley, Dipankar TI Real-time monitoring of calcification process by Sporosarcina pasteurii biofilm SO ANALYST LA English DT Article ID SCANNING ELECTROCHEMICAL MICROSCOPY; MICROBIAL CARBONATE PRECIPITATION; INDUCED CALCITE PRECIPITATION; BACTERIA; UREASE; CO2; PH; NANOELECTRODE; TRANSPORT; LIMESTONE AB Sporosarcina pasteurii is known to produce calcite or biocement in the presence of urea and Ca2+. Herein, we report the use of novel ultramicrosensors such as pH, Ca2+, and redox sensors, along with a scanning electrochemical microscope (SECM), to monitor a real-time, bacteria-mediated urea hydrolysis process and subsequent changes in morphology due to CaCO3 precipitation. We report that the surface pH of a live biofilm changed rapidly from 7.4 to 9.2 within 2 min, whereas similar fast depletion (10 min) of Ca2+ was observed from 85 mM to 10 mM in the presence of a high urea (10 g L-1) brine solution at 23 degrees C. Both the pH and the Ca2+ concentration profiles were extended up to 600 mu m from the biofilm surface, whereas the bulk chemical composition of the brine solution remained constant over the entire 4 h of SECM experiments. In addition, we observed a change in biofilm surface morphology and an increase in overall biofilm height of 50 mu m after 4 h of precipitation. Electron microscopy confirmed the changes in surface morphology and formation of CaCO3 crystals. Development of the Ca2+ profile took 10 min, whereas that of the pH profile took 2 min. This finding indicates that the initial urea hydrolysis process is fast and limited by urease or number of bacteria, whereas later CaCO3 formation and growth of crystals is a slow chemical process. The ultramicrosensors and approaches employed here are capable of accurately characterizing bioremediation on temporal and spatial scales pertinent to the microbial communities and the processes they mediate. C1 [Harris, Dustin; Ummadi, Jyothir Ganesh; Koley, Dipankar] Oregon State Univ, Dept Chem, Gilbert Hall 153, Corvallis, OR 97331 USA. [Thurber, Andrew R.; Allau, Yvan; Colwell, Frederick; Torres, Marta E.] Oregon State Univ, Coll Earth Ocean & Atmospher Sci, Corvallis, OR 97331 USA. [Verba, Circe] Natl Energy Technol Lab, Dept Energy, 1450 Queen Ave SE, Albany, OR 97322 USA. RP Koley, D (reprint author), Oregon State Univ, Dept Chem, Gilbert Hall 153, Corvallis, OR 97331 USA. EM Dipankar.Koley@oregonstate.edu 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 therein 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 therein do not necessarily state or reflect those of the United States Government or any agency thereof. NR 40 TC 1 Z9 1 U1 8 U2 15 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0003-2654 EI 1364-5528 J9 ANALYST JI Analyst PY 2016 VL 141 IS 10 BP 2887 EP 2895 DI 10.1039/c6an00007j PG 9 WC Chemistry, Analytical SC Chemistry GA DM1VX UT WOS:000376136100010 PM 26939806 ER PT J AU Zhang, SP Wang, MH Ghan, SJ Ding, AJ Wang, HL Zhang, K Neubauer, D Lohmann, U Ferrachat, S Takeamura, T Gettelman, A Morrison, H Lee, Y Shindell, DT Partridge, DG Stier, P Kipling, Z Fu, CB AF Zhang, Shipeng Wang, Minghuai Ghan, Steven J. Ding, Aijun Wang, Hailong Zhang, Kai Neubauer, David Lohmann, Ulrike Ferrachat, Sylvaine Takeamura, Toshihiko Gettelman, Andrew Morrison, Hugh Lee, Yunha Shindell, Drew T. Partridge, Daniel G. Stier, Philip Kipling, Zak Fu, Congbin TI On the characteristics of aerosol indirect effect based on dynamic regimes in global climate models SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID COMMUNITY ATMOSPHERE MODEL; MESOSCALE CELLULAR STRUCTURES; LARGE-EDDY SIMULATION; MIXED-PHASE CLOUDS; MARINE STRATOCUMULUS; CUMULUS PARAMETERIZATION; MICROPHYSICS MODEL; TECHNICAL NOTE; GLOMAP-MODE; PART II AB Aerosol-cloud interactions continue to constitute a major source of uncertainty for the estimate of climate radiative forcing. The variation of aerosol indirect effects (AIE) in climate models is investigated across different dynamical regimes, determined by monthly mean 500 hPa vertical pressure velocity (omega(500)), lower-tropospheric stability (LTS) and large-scale surface precipitation rate derived from several global climate models (GCMs), with a focus on liquid water path (LWP) response to cloud condensation nuclei (CCN) concentrations. The LWP sensitivity to aerosol perturbation within dynamic regimes is found to exhibit a large spread among these GCMs. It is in regimes of strong large-scale ascent (omega(500)aEuro-aEuro parts per thousand < aEuro-a'25 hPa day(-1)) and low clouds (stratocumulus and trade wind cumulus) where the models differ most. Shortwave aerosol indirect forcing is also found to differ significantly among different regimes. Shortwave aerosol indirect forcing in ascending regimes is close to that in subsidence regimes, which indicates that regimes with strong large-scale ascent are as important as stratocumulus regimes in studying AIE. It is further shown that shortwave aerosol indirect forcing over regions with high monthly large-scale surface precipitation rate (> 0.1 mm day(-1)) contributes the most to the total aerosol indirect forcing (from 64 to nearly 100 %). Results show that the uncertainty in AIE is even larger within specific dynamical regimes compared to the uncertainty in its global mean values, pointing to the need to reduce the uncertainty in AIE in different dynamical regimes. C1 [Zhang, Shipeng; Wang, Minghuai; Ding, Aijun; Fu, Congbin] Nanjing Univ, Inst Climate & Global Change Res, Nanjing 210008, Jiangsu, Peoples R China. [Zhang, Shipeng; Wang, Minghuai; Ding, Aijun; Fu, Congbin] Nanjing Univ, Sch Atmospher Sci, Nanjing 210008, Jiangsu, Peoples R China. [Zhang, Shipeng; Wang, Minghuai; Ding, Aijun; Fu, Congbin] Collaborat Innovat Ctr Climate Change, Nanjing, Jiangsu, Peoples R China. [Zhang, Shipeng; Wang, Minghuai; Ghan, Steven J.; Wang, Hailong; Zhang, Kai] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Neubauer, David; Lohmann, Ulrike; Ferrachat, Sylvaine] ETH, Inst Atmospher & Climate Sci, Zurich, Switzerland. [Takeamura, Toshihiko] Kyushu Univ, Res Inst Appl Mech, Fukuoka 812, Japan. [Gettelman, Andrew; Morrison, Hugh] Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA. [Lee, Yunha; Shindell, Drew T.] Duke Univ, Nicholas Sch Environm, Earth & Ocean Sci, Durham, NC 27708 USA. [Partridge, Daniel G.; Stier, Philip; Kipling, Zak] Univ Oxford, Dept Phys, Atmospher Ocean & Planetary Phys, Oxford, England. [Partridge, Daniel G.] Stockholm Univ, Dept Environm Sci & Analyt Chem, S-10691 Stockholm, Sweden. [Partridge, Daniel G.] Stockholm Univ, Bert Bolin Ctr Climate Res, S-10691 Stockholm, Sweden. RP Wang, MH (reprint author), Nanjing Univ, Inst Climate & Global Change Res, Nanjing 210008, Jiangsu, Peoples R China.; Wang, MH (reprint author), Nanjing Univ, Sch Atmospher Sci, Nanjing 210008, Jiangsu, Peoples R China.; Wang, MH (reprint author), Collaborat Innovat Ctr Climate Change, Nanjing, Jiangsu, Peoples R China.; Wang, MH (reprint author), Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. EM minghuai.wang@nju.edu.cn RI Kyushu, RIAM/F-4018-2015; Ghan, Steven/H-4301-2011; Takemura, Toshihiko/C-2822-2009; Zhang, Kai/F-8415-2010; Lee, Yunha/Q-7222-2016; Stier, Philip/B-2258-2008; Wang, Hailong/B-8061-2010; Ding, Aijun/D-1610-2009 OI Ghan, Steven/0000-0001-8355-8699; Takemura, Toshihiko/0000-0002-2859-6067; Zhang, Kai/0000-0003-0457-6368; Lee, Yunha/0000-0001-7478-2672; Stier, Philip/0000-0002-1191-0128; Wang, Hailong/0000-0002-1994-4402; Ding, Aijun/0000-0003-4481-5386 FU Jiangsu Province Specially-appointed professorship grant; One Thousand Young Talents Program; National Natural Science Foundation of China [41575073]; US Department of Energy (DOE), Office of Science, Decadal and Regional Climate Prediction using Earth System Models (EaSM program); DOE Earth System Modeling program; DOE [DE-AC06-76RLO 1830]; Austrian Science Fund (FWF) [J 3402-N29]; Swiss National Supercomputing Centre (CSCS) [s431]; UK Natural Environment Research Council project ACID-PRUF [NE/I020148/1]; NERC; Joint DECC/Defra Met Office Hadley Centre Climate Programme [GA01101]; European Research Council under the European Union [FP7-280025] FX M. Wang acknowledged the support from the Jiangsu Province Specially-appointed professorship grant and the One Thousand Young Talents Program and the National Natural Science Foundation of China (41575073). The contribution from Pacific Northwest National Laboratory was supported by the US Department of Energy (DOE), Office of Science, Decadal and Regional Climate Prediction using Earth System Models (EaSM program). H. Wang acknowledges support by the DOE Earth System Modeling program. The Pacific Northwest National Laboratory is operated for the DOE by Battelle Memorial Institute under contract DE-AC06-76RLO 1830. The ECHAM-HAMMOZ model is developed by a consortium composed of ETH Zurich, Max Planck Institut fur Meteorologie, Forschungszentrum Julich, University of Oxford, the Finnish Meteorological Institute and the Leibniz Institute for Tropospheric Research, and managed by the Center for Climate Systems Modeling (C2SM) at ETH Zurich. D. Neubauer gratefully acknowledges the support by the Austrian Science Fund (FWF): J 3402-N29 (Erwin Schrodinger Fellowship Abroad). The Center for Climate Systems Modeling (C2SM) at ETH Zurich is acknowledged for providing technical and scientific support. This work was supported by a grant from the Swiss National Supercomputing Centre (CSCS) under project ID s431. D. G. Partridge would like to acknowledge support from the UK Natural Environment Research Council project ACID-PRUF (NE/I020148/1) as well as thanks to N. Bellouin for useful discussions during the course of this work. The development of GLOMAP-mode within HadGEM is part of the UKCA project, which is supported by both NERC and the Joint DECC/Defra Met Office Hadley Centre Climate Programme (GA01101). We acknowledge use of the MONSooN system, a collaborative facility supplied under the Joint Weather and Climate Research Programme, a strategic partnership between the Met Office and the Natural Environment Research Council. P. Stier would like to acknowledge support from the European Research Council under the European Union's Seventh Framework Programme (FP7/2007-2013) / ERC grant agreement no. FP7-280025. NR 88 TC 3 Z9 3 U1 5 U2 15 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2016 VL 16 IS 5 BP 2765 EP 2783 DI 10.5194/acp-16-2765-2016 PG 19 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DK1VD UT WOS:000374702000004 ER PT J AU Kalesse, H Szyrmer, W Kneifel, S Kollias, P Luke, E AF Kalesse, Heike Szyrmer, Wanda Kneifel, Stefan Kollias, Pavlos Luke, Edward TI Fingerprints of a riming event on cloud radar Doppler spectra: observations and modeling SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID MIXED-PHASE CLOUDS; RAYLEIGH-GANS APPROXIMATION; COLLISION EFFICIENCIES; SAMPLING STRATEGIES; GRAUPEL GROWTH; CIRRUS CLOUDS; SNOWFALL RATE; ICE PLATES; PART I; MICROPHYSICS AB Radar Doppler spectra measurements are exploited to study a riming event when precipitating ice from a seeder cloud sediment through a supercooled liquid water (SLW) layer. The focus is on the 'golden sample' case study for this type of analysis based on observations collected during the deployment of the Atmospheric Radiation Measurement Program's (ARM) mobile facility AMF2 at Hyytiala, Finland, during the Biogenic Aerosols - Effects on Clouds and Climate (BAECC) field campaign. The presented analysis of the height evolution of the radar Doppler spectra is a state-of-the-art retrieval with profiling cloud radars in SLW layers beyond the traditional use of spectral moments. Dynamical effects are considered by following the particle population evolution along slanted tracks that are caused by horizontal advection of the cloud under wind shear conditions. In the SLW layer, the identified liquid peak is used as an air motion tracer to correct the Doppler spectra for vertical air motion and the ice peak is used to study the radar profiles of rimed particles. A 1-D steady-state bin microphysical model is constrained using the SLW and air motion profiles and cloud top radar observations. The observed radar moment profiles of the rimed snow can be simulated reasonably well by the model, but not without making several assumptions about the ice particle concentration and the relative role of deposition and aggregation. This suggests that in situ observations of key ice properties are needed to complement the profiling radar observations before process-oriented studies can effectively evaluate ice microphysical parameterizations. C1 [Kalesse, Heike; Szyrmer, Wanda; Kneifel, Stefan; Kollias, Pavlos] McGill Univ, Montreal, PQ, Canada. [Luke, Edward] Brookhaven Natl Lab, Upton, NY 11973 USA. [Kalesse, Heike] Leibniz Inst Tropospher Res, Leipzig, Germany. [Kneifel, Stefan] Univ Cologne, D-50931 Cologne, Germany. [Kollias, Pavlos] SUNY Stony Brook, Stony Brook, NY 11794 USA. RP Kalesse, H (reprint author), McGill Univ, Montreal, PQ, Canada.; Kalesse, H (reprint author), Leibniz Inst Tropospher Res, Leipzig, Germany. EM kalesse@tropos.de RI Kneifel, Stefan/A-2044-2015 OI Kneifel, Stefan/0000-0003-2220-2968 FU Department of Energy (DOE) Atmospheric System Research (ASR) program through the ASR radar science grant; DFG project COMPoSE [GZ: KA 4162/1-1]; German Academic Exchange Service (DAAD) FX The authors thank the entire BAECC-SNEX science team, the AMF2 team, and the SMEAR II staff for data acquisition and analysis, as well as Dimitri Moisseev for discussion of in situ observational results. The Department of Energy (DOE) Atmospheric System Research (ASR) program provided funding to conduct this research through the ASR radar science grant. Heike Kalesse conducted this work within the framework of the DFG project COMPoSE, GZ: KA 4162/1-1. Work contributed by Stefan Kneifel was also supported by a PostDoc fellowship from the German Academic Exchange Service (DAAD). NR 66 TC 3 Z9 3 U1 5 U2 13 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2016 VL 16 IS 5 BP 2997 EP 3012 DI 10.5194/acp-16-2997-2016 PG 16 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DK1VD UT WOS:000374702000016 ER PT J AU Kim, YH Yiacoumi, S Nenes, A Tsouris, C AF Kim, Yong-ha Yiacoumi, Sotira Nenes, Athanasios Tsouris, Costas TI Charging and coagulation of radioactive and nonradioactive particles in the atmosphere SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID AEROSOL ATTACHMENT COEFFICIENTS; POPULATION BALANCE-EQUATIONS; COLLOIDAL PARTICLES; NANOMETER AEROSOL; DYNAMIC BEHAVIOR; DISTRIBUTIONS; FLOCCULATION; AGGREGATION; IONIZATION; MODELS AB Charging and coagulation influence one another and impact the particle charge and size distributions in the atmosphere. However, few investigations to date have focused on the coagulation kinetics of atmospheric particles accumulating charge. This study presents three approaches to include mutual effects of charging and coagulation on the microphysical evolution of atmospheric particles such as radioactive particles. The first approach employs ion balance, charge balance, and a bivariate population balance model (PBM) to comprehensively calculate both charge accumulation and coagulation rates of particles. The second approach involves a much simpler description of charging, and uses a monovariate PBM and subsequent effects of charge on particle coagulation. The third approach is further simplified assuming that particles instantaneously reach their steady-state charge distributions. It is found that compared to the other two approaches, the first approach can accurately predict time-dependent changes in the size and charge distributions of particles over a wide size range covering from the free molecule to continuum regimes. The other two approaches can reliably predict both charge accumulation and coagulation rates for particles larger than about 0.04 micrometers and atmospherically relevant conditions. These approaches are applied to investigate coagulation kinetics of particles accumulating charge in a radioactive neutralizer, the urban atmosphere, and an atmospheric system containing radioactive particles. Limitations of the approaches are discussed. C1 [Kim, Yong-ha; Yiacoumi, Sotira; Tsouris, Costas] Georgia Inst Technol, Sch Civil & Environm Engn, Atlanta, GA 30332 USA. [Nenes, Athanasios] Georgia Inst Technol, Sch Earth & Atmospher Sci, Atlanta, GA 30332 USA. [Nenes, Athanasios] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA. [Tsouris, Costas] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Tsouris, C (reprint author), Georgia Inst Technol, Sch Civil & Environm Engn, Atlanta, GA 30332 USA.; Tsouris, C (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM tsourisc@ornl.gov RI Tsouris, Costas/C-2544-2016 OI Tsouris, Costas/0000-0002-0522-1027 FU Defense Threat Reduction Agency [DTRA1-08-10-BRCWMD-BAA]; US Department of Energy [DEAC05-00OR22725] FX This work was supported by the Defense Threat Reduction Agency under grant number DTRA1-08-10-BRCWMD-BAA. The manuscript has been co-authored by UT-Battelle, LLC, under Contract No. DEAC05-00OR22725 with the US Department of Energy. NR 43 TC 0 Z9 0 U1 2 U2 6 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2016 VL 16 IS 5 BP 3449 EP 3462 DI 10.5194/acp-16-3449-2016 PG 14 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DK1VD UT WOS:000374702000042 ER PT J AU Kristiansen, NI Stohl, A Olivie, DJL Croft, B Sovde, OA Klein, H Christoudias, T Kunkel, D Leadbetter, SJ Lee, YH Zhang, K Tsigaridis, K Bergman, T Evangeliou, N Wang, H Ma, PL Easter, RC Rasch, PJ Liu, X Pitari, G Di Genova, G Zhao, SY Balkanski, Y Bauer, SE Faluvegi, GS Kokkola, H Martin, RV Pierce, JR Schulz, M Shindell, D Tost, H Zhang, H AF Kristiansen, N. I. Stohl, A. Olivie, D. J. L. Croft, B. Sovde, O. A. Klein, H. Christoudias, T. Kunkel, D. Leadbetter, S. J. Lee, Y. H. Zhang, K. Tsigaridis, K. Bergman, T. Evangeliou, N. Wang, H. Ma, P. -L. Easter, R. C. Rasch, P. J. Liu, X. Pitari, G. Di Genova, G. Zhao, S. Y. Balkanski, Y. Bauer, S. E. Faluvegi, G. S. Kokkola, H. Martin, R. V. Pierce, J. R. Schulz, M. Shindell, D. Tost, H. Zhang, H. TI Evaluation of observed and modelled aerosol lifetimes using radioactive tracers of opportunity and an ensemble of 19 global models SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID NUCLEAR-POWER-PLANT; BLACK CARBON AEROSOL; EARTH SYSTEM MODEL; CLIMATE MODEL; TECHNICAL NOTE; ATMOSPHERIC AEROSOLS; SIZE DISTRIBUTIONS; HYDROLOGICAL CYCLE; WET DEPOSITION; SULFUR CYCLE AB Aerosols have important impacts on air quality and climate, but the processes affecting their removal from the atmosphere are not fully understood and are poorly constrained by observations. This makes modelled aerosol lifetimes uncertain. In this study, we make use of an observational constraint on aerosol lifetimes provided by radionuclide measurements and investigate the causes of differences within a set of global models. During the Fukushima Dai-Ichi nuclear power plant accident of March 2011, the radioactive isotopes cesium-137 (Cs-137) and xenon-133 (Xe-133) were released in large quantities. Cesium attached to particles in the ambient air, approximately according to their available aerosol surface area. Cs-137 size distribution measurements taken close to the power plant suggested that accumulation-mode (AM) sulfate aerosols were the main carriers of cesium. Hence, Cs-137 can be used as a proxy tracer for the AM sulfate aerosol's fate in the atmosphere. In contrast, the noble gas Xe-133 behaves almost like a passive transport tracer. Global surface measurements of the two radioactive isotopes taken over several months after the release allow the derivation of a lifetime of the carrier aerosol. We compare this to the lifetimes simulated by 19 different atmospheric transport models initialized with identical emissions of Cs-137 that were assigned to an aerosol tracer with each model's default properties of AM sulfate, and Xe-133 emissions that were assigned to a passive tracer. We investigate to what extent the modelled sulfate tracer can reproduce the measurements, especially with respect to the observed loss of aerosol mass with time. Modelled Cs-137 and Xe-133 concentrations sampled at the same location and times as station measurements allow a direct comparison between measured and modelled aerosol lifetime. The e-folding lifetime tau(e), calculated from station measurement data taken between 2 and 9 weeks after the start of the emissions, is 14.3 days (95 % confidence interval 13.1-15.7 days). The equivalent modelled tau(e) lifetimes have a large spread, varying between 4.8 and 26.7 days with a model median of 9.4 +/- 2.3 days, indicating too fast a removal in most models. Because sufficient measurement data were only available from about 2 weeks after the release, the estimated lifetimes apply to aerosols that have undergone long-range transport, i.e. not for freshly emitted aerosol. However, modelled instantaneous lifetimes show that the initial removal in the first 2 weeks was quicker (lifetimes between 1 and 5 days) due to the emissions occurring at low altitudes and co-location of the fresh plume with strong precipitation. Deviations between measured and modelled aerosol lifetimes are largest for the northernmost stations and at later time periods, suggesting that models do not transport enough of the aerosol towards the Arctic. The models underestimate passive tracer (Xe-133) concentrations in the Arctic as well but to a smaller extent than for the aerosol (Cs-137) tracer. This indicates that in addition to too fast an aerosol removal in the models, errors in simulated atmospheric transport towards the Arctic in most models also contribute to the underestimation of the Arctic aerosol concentrations. C1 [Kristiansen, N. I.; Stohl, A.] NILU Norwegian Inst Air Res, Kjeller, Norway. [Olivie, D. J. L.; Klein, H.; Schulz, M.] Norwegian Meteorol Inst, Oslo, Norway. [Croft, B.; Martin, R. V.; Pierce, J. R.] Dalhousie Univ, Dept Phys & Atmospher Sci, Halifax, NS, Canada. [Sovde, O. A.] Ctr Int Climate & Environm Res Oslo CICERO, Oslo, Norway. [Christoudias, T.] Cyprus Inst, Nicosia, Cyprus. [Kunkel, D.; Tost, H.] Johannes Gutenberg Univ Mainz, Inst Atmospher Phys, D-55122 Mainz, Germany. [Leadbetter, S. J.] Met Off, Exeter, Devon, England. [Lee, Y. H.; Shindell, D.] Duke Univ, Nicholas Sch Environm, Earth & Ocean Sci, Durham, NC 27708 USA. [Zhang, K.; Wang, H.; Ma, P. -L.; Easter, R. C.; Rasch, P. J.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Tsigaridis, K.; Bauer, S. E.; Faluvegi, G. S.] Columbia Univ, Ctr Climate Syst Res, New York, NY USA. [Tsigaridis, K.; Bauer, S. E.; Faluvegi, G. S.] NASA, Goddard Inst Space Studies, New York, NY 10025 USA. [Bergman, T.; Kokkola, H.] Finnish Meteorol Inst, Kuopio, Finland. [Evangeliou, N.; Balkanski, Y.] CEA CNRS UVSQ, Lab Sci Climat & Environm, Gif Sur Yvette, France. [Liu, X.] Univ Wyoming, Dept Atmospher Sci, Laramie, WY 82071 USA. [Pitari, G.; Di Genova, G.] Univ Aquila, I-67100 Laquila, Italy. [Zhao, S. Y.; Zhang, H.] Chinese Meteorol Adm, Natl Climate Ctr, Lab Climate Studies, Beijing, Peoples R China. [Pierce, J. R.] Colorado State Univ, Dept Atmospher Sci, Ft Collins, CO 80523 USA. RP Kristiansen, NI (reprint author), NILU Norwegian Inst Air Res, Kjeller, Norway. EM nik@nilu.no RI Sovde Haslerud, Amund/H-2850-2016; Ma, Po-Lun/G-7129-2015; Tost, Holger/C-3812-2017; Pierce, Jeffrey/E-4681-2013; Stohl, Andreas/A-7535-2008; Kokkola, Harri/J-5993-2014; Zhang, Kai/F-8415-2010; Martin, Randall/C-1205-2014; Wang, Hailong/B-8061-2010; Pitari, Giovanni/O-7458-2016; Bergman, Tommi/C-2445-2009; Lee, Yunha/Q-7222-2016; Liu, Xiaohong/E-9304-2011 OI Sovde Haslerud, Amund/0000-0002-3812-3837; Balkanski, Yves/0000-0001-8241-2858; Ma, Po-Lun/0000-0003-3109-5316; Tost, Holger/0000-0002-3105-4306; Pierce, Jeffrey/0000-0002-4241-838X; Stohl, Andreas/0000-0002-2524-5755; Christoudias, Theodoros/0000-0001-9050-3880; Zhang, Kai/0000-0003-0457-6368; Martin, Randall/0000-0003-2632-8402; Wang, Hailong/0000-0002-1994-4402; Pitari, Giovanni/0000-0001-7051-9578; Bergman, Tommi/0000-0002-6133-2231; Lee, Yunha/0000-0001-7478-2672; Liu, Xiaohong/0000-0002-3994-5955 FU Norwegian Research Council [AeroCom-P3]; National Basic Research Program of China [2011CB403405]; US Department of Energy (DOE), Office of Science, Biological and Environmental Research; Academy of Finland Centre of Excellence [272041] FX We would like to thank all the scientists who produced the CTBTO measurement data and made them available to us. The research leading to these results has received partial funding from the Norwegian Research Council under the NORKLIMA and KLIMAFORSK program (project "AeroCom-P3"). H. Zhang and S. Y. Zhao are supported by the National Basic Research Program of China (grant no.: 2011CB403405). H. Wang, R. C. Easter, P.-L. Ma, and P. J. Rasch acknowledge support from the US Department of Energy (DOE), Office of Science, Biological and Environmental Research as part of the Earth System Modeling Program. T. Bergman and H. Kokkola were supported by the Academy of Finland Centre of Excellence (project no. 272041). The ECHAM-HAMMOZ model is developed by a consortium composed of ETH Zurich, Max Planck Institut fur Meteorologie, Forschungszentrum Julich, University of Oxford, the Finnish Meteorological Institute, and the Leibniz Institute for Tropospheric Research, and managed by the Center for Climate Systems Modeling (C2SM) at ETH Zurich. The GISS model group acknowledges resources supporting this work, provided by the NASA High-End Computing (HEC) Program through the NASA Center for Climate Simulation (NCCS) at the Goddard Space Flight Center. NR 84 TC 8 Z9 8 U1 6 U2 13 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2016 VL 16 IS 5 BP 3525 EP 3561 DI 10.5194/acp-16-3525-2016 PG 37 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DK1VD UT WOS:000374702000046 ER PT J AU Aguila, B Banerjee, D Nie, ZM Shin, Y Ma, SQ Thallapally, PK AF Aguila, Briana Banerjee, Debasis Nie, Zimin Shin, Yongsoon Ma, Shengqian Thallapally, Praveen K. TI Selective removal of cesium and strontium using porous frameworks from high level nuclear waste SO CHEMICAL COMMUNICATIONS LA English DT Article ID METAL-ORGANIC FRAMEWORKS; RESIN; WATER; CS AB Efficient and cost-effective removal of radioactive Cs-137 and Sr-90 found in spent fuel is an important step for safe, long-term storage of nuclear waste. Solid-state materials such as resins and titanosilicate zeolites have been assessed for the removal of Cs and Sr from aqueous solutions, but there is room for improvement in terms of capacity and selectivity. Herein, we report the Cs+ and Sr2+ exchange potential of an ultra stable MOF, namely, MIL-101-SO3H, as a function of different contact times, concentrations, pH levels, and in the presence of competing ions. Our preliminary results suggest that MOFs with suitable ion exchange groups can be promising alternate materials for cesium and strontium removal. C1 [Aguila, Briana; Banerjee, Debasis; Shin, Yongsoon; Thallapally, Praveen K.] Pacific NW Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99354 USA. [Aguila, Briana; Ma, Shengqian] Univ S Florida, Dept Chem, Tampa, FL 33620 USA. [Nie, Zimin] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99354 USA. RP Thallapally, PK (reprint author), Pacific NW Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99354 USA. EM Praveen.thallapally@pnnl.gov RI Ma, Shengqian/B-4022-2012; OI Ma, Shengqian/0000-0002-1897-7069; Thallapally, Praveen Kumar/0000-0001-7814-4467; Aguila, Briana/0000-0001-5997-3737 NR 22 TC 6 Z9 6 U1 29 U2 56 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 2016 VL 52 IS 35 BP 5940 EP 5942 DI 10.1039/c6cc00843g PG 3 WC Chemistry, Multidisciplinary SC Chemistry GA DK2ZY UT WOS:000374785800009 PM 27055254 ER PT J AU Yi, H Zhang, GH Xin, J Deng, Y Miller, JT Kropf, AJ Bunel, EE Qi, XT Lan, Y Lee, JF Lei, AW AF Yi, Hong Zhang, Guanghui Xin, Jie Deng, Yi Miller, Jeffrey T. Kropf, Arthur J. Bunel, Emilio E. Qi, Xiaotian Lan, Yu Lee, Jyh-Fu Lei, Aiwen TI Homolytic cleavage of the O-Cu(II) bond: XAFS and EPR spectroscopy evidence for one electron reduction of Cu(II) to Cu(I) SO CHEMICAL COMMUNICATIONS LA English DT Article ID CROSS-COUPLING REACTIONS; C-H ACTIVATION; ARYL HALIDES; ULLMANN REACTION; DEFICIENT ARENES; TERMINAL ALKYNES; C-SP3-H CENTERS; CARBON-DIOXIDE; ARYLATION; COMPLEXES AB The investigation into the active copper(I) catalysts from copper(II) precursors has become a fundamental and important task in copper catalysis. In this work, we demonstrate that the (BuO-)-Bu-t anion serves not only as a base but also as a mediator to promote the reduction of Cu(II) to Cu(I) in copper catalysis. XAFS and EPR spectroscopy evidence the [Cu((OBu)-Bu-t)(3)](-) ate complex as the key intermediate which undergoes homolytic-cleavage of the O-Cu(II) bond generating [Cu(O(t)Bu())2](-) ate complex. C1 [Yi, Hong; Zhang, Guanghui; Xin, Jie; Deng, Yi; Lei, Aiwen] Wuhan Univ, Inst Adv Studies, Coll Chem & Mol Sci, Wuhan 430072, Hubei, Peoples R China. [Miller, Jeffrey T.; Kropf, Arthur J.; Bunel, Emilio E.; Lei, Aiwen] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Miller, Jeffrey T.] Purdue Univ, Sch Chem Engn, 480 Stadium Mall Dr, W Lafayette, IN 47907 USA. [Qi, Xiaotian; Lan, Yu] Chongqing Univ, Sch Chem & Chem Engn, Chongqing 400030, Peoples R China. [Lee, Jyh-Fu] Natl Synchrotron Radiat Res Ctr, Hsinchu 30076, Taiwan. [Lei, Aiwen] Chinese Acad Sci, Shanghai Inst Organ Chem, State Key Lab Organometall Chem, 345 Lingling Rd, Shanghai 200032, Peoples R China. RP Lei, AW (reprint author), Wuhan Univ, Inst Adv Studies, Coll Chem & Mol Sci, Wuhan 430072, Hubei, Peoples R China.; Lei, AW (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.; Lei, AW (reprint author), Chinese Acad Sci, Shanghai Inst Organ Chem, State Key Lab Organometall Chem, 345 Lingling Rd, Shanghai 200032, Peoples R China. EM aiwenlei@whu.edu.cn RI Zhang, Guanghui/C-4747-2008; Lan, Yu/A-8146-2016 OI Zhang, Guanghui/0000-0002-5854-6909; FU 973 Program [2012CB725302]; National Natural Science Foundation of China [21390400, 21520102003, 21272180, 21302148]; Hubei Province Natural Science Foundation of China [2013CFA081]; Research Fund for the Doctoral Program of Higher Education of China [20120141130002]; Ministry of Science and Technology of China [2012YQ120060]; U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Chemical Sciences and Engineering Division, Argonne National Laboratory; Department of Energy; MRCAT member institutions FX This work was supported by the 973 Program (2012CB725302), the National Natural Science Foundation of China (21390400, 21520102003, 21272180 and 21302148), the Hubei Province Natural Science Foundation of China (2013CFA081), the Research Fund for the Doctoral Program of Higher Education of China (20120141130002), and the Ministry of Science and Technology of China (2012YQ120060). The Program of Introducing Talents of Discipline to Universities of China (111 Program) is also appreciated. The 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. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. This work was also funded by the Chemical Sciences and Engineering Division, Argonne National Laboratory. We also thank all the team members at the beamline 17C1 of the National Synchrotron Radiation Research Center (NSRRC) in Taiwan. NR 37 TC 2 Z9 2 U1 9 U2 31 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 2016 VL 52 IS 42 BP 6914 EP 6917 DI 10.1039/c6cc01413e PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA DM1EZ UT WOS:000376089500013 PM 27145712 ER PT J AU Banerjee, D Kim, D Schweiger, MJ Kruger, AA Thallapally, PK AF Banerjee, Debasis Kim, Dongsang Schweiger, Michael J. Kruger, Albert A. Thallapally, Praveen K. TI Removal of TcO4- ions from solution: materials and future outlook SO CHEMICAL SOCIETY REVIEWS LA English DT Review ID METAL-ORGANIC FRAMEWORKS; LAYERED DOUBLE HYDROXIDES; AQUEOUS-SOLUTION; NUCLEAR-WASTES; ANION-EXCHANGE; HIGH-CAPACITY; ABEC RESINS; TANK WASTE; PERTECHNETATE; TECHNETIUM AB Technetium mainly forms during artificial nuclear fission; it exists primarily as TcO4- in nuclear waste, and it is among the most hazardous radiation-derived contaminants because of its long half-life (t(1/2) = 2.13 x 10(5) years) and environmental mobility. The high water solubility of TcO4- (11.3 mol L-1 at 20 degrees C) and its ability to readily migrate within the upper layer of the Earth's crust make it particularly hazardous. Several types of materials, namely resins, molecular complexes, layered double hydroxides, and pure inorganic and metal-organic materials, have been shown to be capable of capturing TcO4- (or other oxoanions) from solution. In this review, we give a brief description about the types of materials that have been used to capture TcO4- and closely related oxyanions so far and discuss the possibility of using metal-organic frameworks (MOFs) as next-generation ion-exchange materials for the stated application. In particular, with the advent of ultra-stable MOF materials, in conjunction with their chemical tunability, MOFs can be applied to capture these oxyanions under real-life conditions. C1 [Banerjee, Debasis; Thallapally, Praveen K.] Pacific NW Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99352 USA. [Kim, Dongsang; Schweiger, Michael J.] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA. [Kruger, Albert A.] US DOE, Off River Protect, Richland, WA 99352 USA. RP Thallapally, PK (reprint author), Pacific NW Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99352 USA. EM Praveen.thallapally@pnnl.gov FU DOE's Waste Treatment and Immobilization Plant Project of the Office of River Protection (ORP); DOE's Office of Environmental Management (EM) International Program FX This work was supported by the DOE's Waste Treatment and Immobilization Plant Project of the Office of River Protection (ORP). The authors are also grateful to DOE's Office of Environmental Management (EM) International Program for funding of the proposal submitted from the ORP, as a part of the portfolio managed by Rodrigo Rimando of EM-HQ, for the continuation of studies on MOFs for technetium. NR 51 TC 7 Z9 7 U1 23 U2 53 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0306-0012 EI 1460-4744 J9 CHEM SOC REV JI Chem. Soc. Rev. PY 2016 VL 45 IS 10 BP 2724 EP 2739 DI 10.1039/c5cs00330j PG 16 WC Chemistry, Multidisciplinary SC Chemistry GA DM7EY UT WOS:000376520800001 PM 26947251 ER PT J AU Oyola, Y Vukovic, S Dai, S AF Oyola, Yatsandra Vukovic, Sinisa Dai, Sheng TI Elution by Le Chatelier's principle for maximum recyclability of adsorbents: applied to polyacrylamidoxime adsorbents for extraction of uranium from seawater SO DALTON TRANSACTIONS LA English DT Article ID HEAVY-METAL; AMIDOXIME FIBER; SEA-WATER; RECOVERY; ADSORPTION; PERFORMANCE; REMOVAL; SORBERS; RESINS AB Amidoxime-based polymer adsorbents have attracted interest within the last decade due to their high adsorption capacities for uranium and other rare earth metals from seawater. The ocean contains an approximated 4-5 billion tons of uranium and even though amidoxime-based adsorbents have demonstrated the highest uranium adsorption capacities to date, they are still economically impractical because of their limited recyclability. Typically, the adsorbed metals are eluted with a dilute acid solution that not only damages the amidoxime groups (metal adsorption sites), but is also not strong enough to remove the strongly bound vanadium, which decreases the adsorption capacity with each cycle. We resolved this challenge by incorporating Le Chatelier's principle to recycle adsorbents indefinitely. We used a solution with a high concentration of amidoxime-like chelating agents, such as hydroxylamine, to desorb nearly a 100% of adsorbed metals, including vanadium, without damaging the metal adsorption sites and preserving the high adsorption capacity. The method takes advantage of knowing the binding mode between the amidoxime ligand and the metal and mimics it with chelating agents that then in a Le Chatelier's manner removes metals by shifting to a new chemical equilibrium. For this reason the method is applicable to any ligand-metal adsorbent and it will make an impact on other extraction technologies. C1 [Oyola, Yatsandra; Vukovic, Sinisa; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. RP Oyola, Y; Vukovic, S (reprint author), Oak Ridge Natl Lab, Div Chem Sci, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM y.oyola@me.com; sv375@cam.ac.uk RI Dai, Sheng/K-8411-2015; Vukovic, Sinisa/J-3106-2013 OI Dai, Sheng/0000-0002-8046-3931; Vukovic, Sinisa/0000-0002-7682-0705 FU U.S. Department of Energy, Office of Nuclear Energy; U.S. Department of Energy [DE-AC05-00OR22725]; [DEAC05-00OR22725] FX Research sponsored by the U.S. Department of Energy, Office of Nuclear Energy and performed at Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of Energy, under Contract No. DE-AC05-00OR22725. This publication has been authored by a contractor of the U.S. government under Contract No. DEAC05-00OR22725. Accordingly, the U.S. Government retains a nonexclusive, royalty-free license to publish or reproduce the published form of this contribution, or allow others to do so, for U.S. government purposes. NR 31 TC 1 Z9 1 U1 10 U2 22 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 2016 VL 45 IS 20 BP 8532 EP 8540 DI 10.1039/c6dt00347h PG 9 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DM1FF UT WOS:000376090100026 PM 27117598 ER PT J AU Warne, LK Jorgenson, RE AF Warne, Larry K. Jorgenson, Roy E. TI High-Frequency Electromagnetic Scarring in Three-Dimensional Axisymmetric Convex Cavities SO ELECTROMAGNETICS LA English DT Article DE Bowtie; cavity; field; high-frequency; scar; unstable orbit ID STATISTICS; MIRRORS AB This article examines the localization of high-frequency electromagnetic fields in three-dimensional axisymmetric cavities along periodic paths between opposing sides of the cavity. When these orbits lead to unstable localized modes, they are known as scars. This article treats the case where the opposing sides, or mirrors, are convex. Particular attention is focused on the normalization through the electromagnetic energy theorem. Both projections of the field along the scarred orbit as well as field point statistics are examined. Statistical comparisons are made with a numerical calculation of the scars run with an axisymmetric simulation. C1 [Warne, Larry K.; Jorgenson, Roy E.] Sandia Natl Labs, Electromagnet Theory Dept, POB 5800, Albuquerque, NM 87185 USA. RP Warne, LK (reprint author), Sandia Natl Labs, Electromagnet Theory Dept, POB 5800, Albuquerque, NM 87185 USA. EM ikwarne@sandia.gov FU Sandia National Laboratories, a multiprogram laboratory [DE-AC04-94AL85000] FX This work was supported in part by Sandia National Laboratories, a multiprogram 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 21 TC 0 Z9 0 U1 1 U2 1 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 0272-6343 EI 1532-527X J9 ELECTROMAGNETICS JI Electromagnetics PY 2016 VL 36 IS 3 BP 186 EP 213 DI 10.1080/02726343.2016.1151187 PG 28 WC Engineering, Electrical & Electronic SC Engineering GA DM0ID UT WOS:000376026600005 ER PT J AU Hua, X Szymanski, C Wang, ZY Zhou, YF Ma, X Yu, JC Evans, J Orr, G Liu, SQ Zhu, ZH Yu, XY AF Hua, Xin Szymanski, Craig Wang, Zhaoying Zhou, Yufan Ma, Xiang Yu, Jiachao Evans, James Orr, Galya Liu, Songqin Zhu, Zihua Yu, Xiao-Ying TI Chemical imaging of molecular changes in a hydrated single cell by dynamic secondary ion mass spectrometry and super-resolution microscopy SO INTEGRATIVE BIOLOGY LA English DT Article ID ALVEOLAR EPITHELIAL-CELLS; AIR-LIQUID INTERFACE; TOF-SIMS ANALYSIS; ZNO NANOPARTICLES; ELECTRON-MICROSCOPY; SODIUM-CHANNELS; ZINC-OXIDE; SURFACES; MEMBRANES; TOXICITY AB Chemical imaging of single cells at the molecular level is important in capturing biological dynamics. Single cell correlative imaging is realized between super-resolution microscopy, namely, structured illumination microscopy (SIM), and time-of-flight secondary ion mass spectrometry (ToF-SIMS) using a multimodal microreactor (i.e., System for Analysis at the Liquid Vacuum Interface, SALVI). SIM characterized cells and guided subsequent ToF-SIMS analysis. Lipid fragments were identified in the cell membrane via dynamic ToF-SIMS depth profiling. Positive SIMS spectra show intracellular potassium and sodium ion transport due to exposure to nanoparticles. Spectral principal component analysis elucidates differences in chemical composition among healthy alveolar epithelial mouse lung C10 cells, cells that uptake zinc oxide nanoparticles, and various wet and dry control samples. The observation of Zn+ gives the first direct evidence of ZnO NP uptake and dissolution by the cell membrane. Our results provide submicron chemical mapping for investigating cell dynamics at the molecular level. C1 [Hua, Xin; Yu, Jiachao; Liu, Songqin] Southeast Univ, Sch Chem & Chem Engn, Nanjing 211189, Jiangsu, Peoples R China. [Hua, Xin; Yu, Jiachao; Yu, Xiao-Ying] Pacific NW Natl Lab, Earth & Biol Sci Directorate, Richland, WA 99354 USA. [Szymanski, Craig; Wang, Zhaoying; Zhou, Yufan; Evans, James; Orr, Galya; Zhu, Zihua] Pacific NW Natl Lab, WR Wiley Environm Mol Sci Lab, Richland, WA 99352 USA. [Ma, Xiang] Pacific NW Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99354 USA. RP Liu, SQ (reprint author), Southeast Univ, Sch Chem & Chem Engn, Nanjing 211189, Jiangsu, Peoples R China.; Yu, XY (reprint author), Pacific NW Natl Lab, Earth & Biol Sci Directorate, Richland, WA 99354 USA.; Zhu, ZH (reprint author), Pacific NW Natl Lab, WR Wiley Environm Mol Sci Lab, Richland, WA 99352 USA. EM liusq@seu.edu.cn; zihua.zhu@pnnl.gov; xiaoying.yu@pnnl.gov RI Liu, Songqin/O-2680-2013; Zhu, Zihua/K-7652-2012; Ma, Xiang/E-4173-2013 OI Ma, Xiang/0000-0001-9427-8385 FU Pacific Northwest National Laboratory (PNNL) Chemical Imaging Initiative (CII) Laboratory Directed Research and Development (LDRD); Earth and Biological Sciences Directorate (EBSD) mission seed LDRD Fund; OBER; DOE FX We are grateful for the support from the Pacific Northwest National Laboratory (PNNL) Chemical Imaging Initiative (CII) Laboratory Directed Research and Development (LDRD) and Earth and Biological Sciences Directorate (EBSD) mission seed LDRD Fund. The research was performed in the W. R. Wiley Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by OBER and located at PNNL. PNNL is operated for DOE by Battelle. NR 48 TC 4 Z9 4 U1 16 U2 33 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1757-9694 EI 1757-9708 J9 INTEGR BIOL-UK JI Integr. Biol. PY 2016 VL 8 IS 5 BP 635 EP 644 DI 10.1039/c5ib00308c PG 10 WC Cell Biology SC Cell Biology GA DM1CW UT WOS:000376083700006 PM 27053104 ER PT S AU Herlitschke, M Disch, S Sergueev, I Schlage, K Wetterskog, E Bergstrom, L Hermann, RP AF Herlitschke, M. Disch, S. Sergueev, I. Schlage, K. Wetterskog, E. Bergstrom, L. Hermann, R. P. BE Lee, WTH McIntyre, G Rule, K TI Spin disorder in maghemite nanoparticles investigated using polarized neutrons and nuclear resonant scattering SO INTERNATIONAL CONFERENCE ON POLARISED NEUTRONS FOR CONDENSED MATTER INVESTIGATIONS (PNCMI 2014) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 10th International Conference on Polarised Neutrons for Condensed Matter Investigations (PNCMI) CY SEP 15-19, 2014 CL Sydney, AUSTRALIA SP Australian Nucl Sci & Technol Org, Oak Ridge Natl Lab US, ISIS, Sci & Technol Facilities Council UK, Julich Ctr Neutron Sci, Forschungszentrum Julich Germany, Inst Laue Langevin France, Helmholtz Zentrum Berlin Germany ID GAMMA-FE2O3 NANOPARTICLES; MAGNETIC NANOPARTICLES; TRANSVERSE RELAXATION; SURFACE; TIME; PARTICLES AB The manuscript reports the investigation of spin disorder in maghemite nanoparticles of different shape by a combination of polarized small -angle neutron scattering (SANSPOL) and nuclear forward scattering (NFS) techniques. Both methods are sensitive to magnetization on the nanoscale. SANSPOL allows for investigation of the particle morphology and spatial magnetization distribution and NFS extends this nanoscale information to the atomic scale, namely the orientation of the hyperfine field experienced by the iron nuclei. The studied nanospheres and nanocubes with diameters of 7.4nm and 10.6 nm, respectively, exhibit a significant spin disorder. This effect leads to a reduction of the magnetization to 44 % and 58% of the theoretical maghemite bulk value, observed consistently by both techniques. C1 [Herlitschke, M.; Sergueev, I.; Schlage, K.] DESY, FS PE, D-22607 Hamburg, Germany. [Herlitschke, M.; Hermann, R. P.] Forschungszentrum Julich, JCNS, JARA FIT, D-52425 Julich, Germany. [Herlitschke, M.; Hermann, R. P.] Forschungszentrum Julich, PGI, JARA FIT, D-52425 Julich, Germany. [Herlitschke, M.; Hermann, R. P.] Univ Liege, Fac Sci, B-4000 Liege, Belgium. [Disch, S.] Univ Cologne, Dept Chem, D-50939 Cologne, Germany. [Disch, S.] Inst Laue Langevin, F-38042 Grenoble, France. [Wetterskog, E.] Angstrom Lab, Dept Engn Sci, S-75121 Uppsala, Sweden. [Bergstrom, L.] Stockholm Univ, Dept Mat & Environm Chem, S-10691 Stockholm, Sweden. [Hermann, R. P.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Herlitschke, M (reprint author), DESY, FS PE, D-22607 Hamburg, Germany.; Herlitschke, M (reprint author), Forschungszentrum Julich, JCNS, JARA FIT, D-52425 Julich, Germany.; Herlitschke, M (reprint author), Forschungszentrum Julich, PGI, JARA FIT, D-52425 Julich, Germany.; Herlitschke, M (reprint author), Univ Liege, Fac Sci, B-4000 Liege, Belgium.; Disch, S (reprint author), Univ Cologne, Dept Chem, D-50939 Cologne, Germany.; Disch, S (reprint author), Inst Laue Langevin, F-38042 Grenoble, France. EM marcus.herlitschke@desy.de; sabrina.disch@uni-koeln.de RI Hermann, Raphael/F-6257-2013; Bergstrom, Lennart/F-2938-2011 OI Hermann, Raphael/0000-0002-6138-5624; Bergstrom, Lennart/0000-0002-5702-0681 NR 28 TC 0 Z9 0 U1 1 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 711 PG 11 WC Physics, Multidisciplinary; Physics, Condensed Matter SC Physics GA BE7XE UT WOS:000376006000002 ER PT S AU Li, F Parnell, SR Wang, T Baxter, DV Pynn, R AF Li, F. Parnell, S. R. Wang, T. Baxter, D. V. Pynn, R. BE Lee, WTH McIntyre, G Rule, K TI Magnetic field optimization and design of a superconducting neutron Wollaston prism SO INTERNATIONAL CONFERENCE ON POLARISED NEUTRONS FOR CONDENSED MATTER INVESTIGATIONS (PNCMI 2014) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 10th International Conference on Polarised Neutrons for Condensed Matter Investigations (PNCMI) CY SEP 15-19, 2014 CL Sydney, AUSTRALIA SP Australian Nucl Sci & Technol Org, Oak Ridge Natl Lab US, ISIS, Sci & Technol Facilities Council UK, Julich Ctr Neutron Sci, Forschungszentrum Julich Germany, Inst Laue Langevin France, Helmholtz Zentrum Berlin Germany ID SCATTERING AB We present finite element simulations of a superconducting magnetic Wollaston prism (WP) for neutron scattering with high encoding efficiency and low Larmor phase aberrations. To achieve this, we develop and quantify the design criteria. The validation of simulation tools used for this work are investigated by using two software packages: RADIA and MagNet (R). Based on the optimization criteria, various possible configurations of WP are explored with MagNet, from which the best configuration is chosen for further optimization. To optimize the best configuration, the influence of various physical parameters is investigated, including the dimensions, shapes and arrangements of components of the device. The optimum WP was built and measured at both pulsed and constant wavelength neutron sources. In flipping mode, a neutron spin flipping efficiency of similar to 98.5% was measured independent of neutron wavelength and applied current. In a precession mode, measurements showed a highly linear Larmor phase variation along the horizontal direction with low depolarization. Simulations of the device agree well with the experimental measurements. Possible applications of the device are also discussed. C1 [Li, F.; Parnell, S. R.; Wang, T.; Baxter, D. V.; Pynn, R.] Indiana Univ, Ctr Explorat Energy & Matter, Bloomington, IN USA. [Parnell, S. R.] Delft Univ Technol, Fac Sci Appl, Mekelweg 15, NL-2629 JB Delft, Netherlands. [Pynn, R.] Oak Ridge Natl Lab, Neutron Sci Directorate, Oak Ridge, TN USA. RP Li, F (reprint author), Indiana Univ, Ctr Explorat Energy & Matter, Bloomington, IN USA. EM fankli@indiana.edu RI Baxter, David /D-3769-2013; OI Baxter, David /0000-0003-2812-0904; Li, Fankang/0000-0001-8859-0102 NR 18 TC 0 Z9 0 U1 0 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 711 AR 012015 DI 10.1088/1742-6596/711/1/012015 PG 11 WC Physics, Multidisciplinary; Physics, Condensed Matter SC Physics GA BE7XE UT WOS:000376006000015 ER PT S AU Normand, E Jiang, CY Brown, DR Robertson, L Crow, L Tong, X AF Normand, E. Jiang, C. Y. Brown, D. R. Robertson, L. Crow, L. Tong, X. BE Lee, WTH McIntyre, G Rule, K TI Measuring gas temperature during spin-exchange optical pumping process SO INTERNATIONAL CONFERENCE ON POLARISED NEUTRONS FOR CONDENSED MATTER INVESTIGATIONS (PNCMI 2014) SE Journal of Physics Conference Series LA English DT Proceedings Paper CT 10th International Conference on Polarised Neutrons for Condensed Matter Investigations (PNCMI) CY SEP 15-19, 2014 CL Sydney, AUSTRALIA SP Australian Nucl Sci & Technol Org, Oak Ridge Natl Lab US, ISIS, Sci & Technol Facilities Council UK, Julich Ctr Neutron Sci, Forschungszentrum Julich Germany, Inst Laue Langevin France, Helmholtz Zentrum Berlin Germany AB The gas temperature inside a Spin-Exchange Optical Pumping (SEOP) laser-pumping polarized 3 He cell has long been a mystery. Different experimental methods were employed to measure this temperature but all were based on either modelling or indirect measurement. To date there has not been any direct experimental measurement of this quantity. Here we present the first direct measurement using neutron transmission to accurately determine the number density of He-3, the temperature is obtained using the ideal gas law. Our result showed a surprisingly high gas temperature of 380 degrees C, compared to the 245 degrees C of the He-3 cell wall temperature and 178 degrees C of the optical pumping oven temperature. This experiment result may be used to further investigate the unsolved puzzle of the "X-factor" in the SEOP process which places an upper bound to the He-3 polarization that can be achieved. Additional spin relaxation mechanisms might exist due to the high gas temperature, which could explain the origin of the X-factor. C1 [Normand, E.; Jiang, C. Y.; Brown, D. R.; Robertson, L.; Crow, L.; Tong, X.] Oak Ridge Natl Lab, Instrument & Source Design Div, Oak Ridge, TN 37831 USA. [Normand, E.] Tennessee Technol Univ, Cookeville, TN 38505 USA. RP Tong, X (reprint author), Oak Ridge Natl Lab, Instrument & Source Design Div, Oak Ridge, TN 37831 USA. EM tongx@ornl.gov RI tong, Xin/C-4853-2012; OI tong, Xin/0000-0001-6105-5345; Jiang, Chenyang/0000-0002-6321-3164 NR 12 TC 0 Z9 0 U1 0 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND SN 1742-6588 J9 J PHYS CONF SER PY 2016 VL 711 AR 012012 DI 10.1088/1742-6596/711/1/012012 PG 6 WC Physics, Multidisciplinary; Physics, Condensed Matter SC Physics GA BE7XE UT WOS:000376006000012 ER PT J AU Qi, YR Mu, LQ Zhao, JM Hu, YS Liu, HZ Dai, S AF Qi, Yuruo Mu, Linqin Zhao, Junmei Hu, Yong-Sheng Liu, Huizhou Dai, Sheng TI pH-regulative synthesis of Na-3(VPO4)2F(3) nanoflowers and their improved Na cycling stability SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID SODIUM-ION BATTERIES; CATHODE MATERIALS; VANADIUM FLUOROPHOSPHATE; LITHIUM-ION; NA3V2(PO4)(2)F-3 CATHODE; ENERGY-STORAGE; NANOCRYSTALS; PERFORMANCE; PHASE; NA3V2O2X(PO4)(2)F3-2X AB Na-ion batteries are becoming increasingly attractive as a low cost energy storage device. Sodium vanadium fluorophosphates have been studied extensively recently due to their high storage capacity and high discharge voltage. Shape and size often have a crucial influence over the properties. The controlling synthesis of nanoparticles with special microstructures is significant, which becomes a challenging issue and has drawn considerable attention. In this study, Na-3(VPO4)(2)F-3 nanoflowers have been synthesized via a pH-regulative low-temperature (120 degrees C) hydro-thermal route. In particular, it is a green route without any organic compounds involved. The hydro -thermal reaction time for the formation of Na-3(VPO4)(2)F-3 nanoflowers has also been investigated. A weak acid environment (pH = 2.60) with the possible presence of hydrogen fluoride molecules is necessary for the formation of the desired nanoflower microstructures. Compared to the nanoparticles obtained by Na2HPO4.12H(2)O, the as synthesized Na-3(VPO4)(2)F-3 nanoflowers showed an excellent Na-storage performance in terms of superior cycle stability, even without any further carbon coating or high-temperature treatment. C1 [Qi, Yuruo; Zhao, Junmei; Liu, Huizhou] Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Beijing 100190, Peoples R China. [Qi, Yuruo; Hu, Yong-Sheng] Univ Chinese Acad Sci, Beijing 100049, Peoples R China. [Mu, Linqin; Hu, Yong-Sheng] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. [Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Zhao, JM (reprint author), Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Beijing 100190, Peoples R China. EM jmzhao@ipe.ac.cn RI Dai, Sheng/K-8411-2015; Hu, Yong-Sheng/H-1177-2011 OI Dai, Sheng/0000-0002-8046-3931; Hu, Yong-Sheng/0000-0002-8430-6474 FU Beijing Natural Science Foundation [2142030]; State Scholarship Fund from China Scholarship Council; U.S. Department of Energy's Office of Basic Energy Science, Division of Materials Sciences and Engineering; UT-Battelle, LLC FX Y. Q. and L. M. contributed equally to this study. J. Z. designed this study; Y. Q. performed the synthesis and characterizations; L. M. carried out the electrochemical experiment; Y. Q., J. Z. and Y.-S. H. wrote the paper; all the authors participated in analysis of the experimental data and discussions of the results as well as preparing the paper. This study was supported by the Beijing Natural Science Foundation (2142030) and by the State Scholarship Fund from China Scholarship Council. S. D. was supported by the U.S. Department of Energy's Office of Basic Energy Science, Division of Materials Sciences and Engineering, under contract with UT-Battelle, LLC. NR 37 TC 3 Z9 3 U1 17 U2 43 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 19 BP 7178 EP 7184 DI 10.1039/c6ta01023g PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DM0LF UT WOS:000376035300011 ER PT J AU Newhouse, PF Boyd, DA Shinde, A Guevarra, D Zhou, L Soedarmadji, E Li, G Neaton, JB Gregoire, JM AF Newhouse, P. F. Boyd, D. A. Shinde, A. Guevarra, D. Zhou, L. Soedarmadji, E. Li, G. Neaton, J. B. Gregoire, J. M. TI Solar fuel photoanodes prepared by inkjet printing of copper vanadates SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID SCANNING ELECTROCHEMICAL MICROSCOPY; PHOTOELECTROCHEMICAL WATER OXIDATION; OXYGEN-EVOLUTION CATALYSTS; HIGH-THROUGHPUT; IZALCO VOLCANO; EL-SALVADOR; BISMUTH VANADATE; COMBINATORIAL APPROACH; INORGANIC MATERIALS; HYDROGEN-PRODUCTION AB Widespread deployment of solar fuel generators requires the development of efficient and scalable functional materials, especially for photoelectrocatalysis of the oxygen evolution reaction. Metal oxides comprise the most promising class of photoanode materials, but no known material meets the demanding photoelectrochemical requirements. Copper vanadates have recently been identified as a promising class of photoanode materials with several phases exhibiting an indirect band gap near 2 eV and stable photoelectrocatalysis of the oxygen evolution reaction in a pH 9.2 electrolyte. By employing combinatorial inkjet printing of metal precursors and applying both calcination and rapid thermal processing, we characterize the phase behaviour of the entire CuO-V2O5 composition space for different thermal treatments via automated analysis of approximately 100 000 Raman spectra acquired using a novel Raman imaging technique. These results enable the establishment of structure-property relationships for optical absorption and photoelectrochemical properties, revealing that highly active photoelectrocatalysts containing alpha-Cu2V2O7 or alpha-CuV2O6 can be prepared using scalable solution processing techniques. An additional discovery results from the formation of an off-stoichiometric beta-Cu2V2O7 material that exhibits high photoelectroactivity in the presence of a ferri/ferrocyanide redox couple with excellent stability in a pH 13 electrolyte, demonstrating that copper vanadates may be viable photoanodes in strong alkaline electrolytes. C1 [Newhouse, P. F.; Boyd, D. A.; Shinde, A.; Guevarra, D.; Zhou, L.; Soedarmadji, E.; Gregoire, J. M.] CALTECH, Joint Ctr Artificial Photosynth, Pasadena, CA 91125 USA. [Boyd, D. A.] CALTECH, Div Phys Math & Astron, Pasadena, CA 91125 USA. [Li, G.; Neaton, J. B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth & Mol Foundry, Berkeley, CA 94720 USA. [Neaton, J. B.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Neaton, J. B.] Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. RP Gregoire, JM (reprint author), CALTECH, Joint Ctr Artificial Photosynth, Pasadena, CA 91125 USA. EM gregoire@caltech.edu FU Office of Science of the U.S. Department of Energy [DE-SC0004993] FX This material is based upon work performed 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. The authors thank Natalie Becerra-Stasiewicz for assistance with acquisition of the SEM images, Santosh Suram for assistance with UV-vis data, Joel Haber for helpful discussion and Florian Brown-Altvater for assistance with the Raman calculations. NR 65 TC 0 Z9 0 U1 18 U2 35 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 19 BP 7483 EP 7494 DI 10.1039/c6ta01252c PG 12 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DM0LF UT WOS:000376035300049 ER PT J AU Vigil, JA Lambert, TN Christensen, BT AF Vigil, Julian A. Lambert, Timothy N. Christensen, Benjamin T. TI Cobalt phosphide-based nanoparticles as bifunctional electrocatalysts for alkaline water splitting SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID HYDROGEN-EVOLUTION REACTION; OXYGEN EVOLUTION; THIN-FILM; CARBON NANOTUBES; OXIDE SURFACES; EFFICIENT; ELECTROLYSIS; CATALYST; OXIDATION; NANORODS AB Cobalt phosphide-based nanoparticles serve as effective bifunctional electrocatalysts for alkaline water splitting reactions with activities comparable to more expensive precious metal catalysts. C1 [Vigil, Julian A.; Lambert, Timothy N.; Christensen, Benjamin T.] Sandia Natl Labs, Dept Mat Devices & Energy Technol, POB 5800, Albuquerque, NM 87185 USA. RP Lambert, TN (reprint author), Sandia Natl Labs, Dept Mat Devices & Energy Technol, POB 5800, Albuquerque, NM 87185 USA. EM tnlambe@sandia.gov NR 46 TC 4 Z9 4 U1 23 U2 59 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 20 BP 7549 EP 7554 DI 10.1039/c6ta00637j PG 6 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DM1FU UT WOS:000376091600003 ER PT J AU Zhu, H Hautier, G Aydemir, U Gibbs, ZM Li, GD Bajaj, S Pohls, JH Broberg, D Chen, W Jain, A White, MA Asta, M Snyder, GJ Persson, K Ceder, G AF Zhu, Hong Hautier, Geoffroy Aydemir, Umut Gibbs, Zachary M. Li, Guodong Bajaj, Saurabh Pohls, Jan-Hendrik Broberg, Danny Chen, Wei Jain, Anubhav White, Mary Anne Asta, Mark Snyder, G. Jeffrey Persson, Kristin Ceder, Gerbrand TI Computational and experimental investigation of TmAgTe2 and XYZ(2) compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening (vol 3, pg 10554, 2015) SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Correction C1 [Zhu, Hong; Ceder, Gerbrand] MIT, Dept Mat Sci & Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Hautier, Geoffroy] Catholic Univ Louvain, IMCN, Chemin Etoiles 8,Bte L7-03-01, B-1348 Louvain, Belgium. [Aydemir, Umut; Li, Guodong; Bajaj, Saurabh; Snyder, G. Jeffrey] CALTECH, Mat Sci, 1200 E Calif Blvd, Pasadena, CA 91125 USA. [Gibbs, Zachary M.] CALTECH, Div Chem & Chem Engn, 1200 E Calif Blvd, Pasadena, CA 91125 USA. [Pohls, Jan-Hendrik; White, Mary Anne] Dalhousie Univ, Dept Phys & Atmospher Sci, 6310 Coburg Rd,POB 15000, Halifax, NS B3H 4R2, Canada. [Broberg, Danny; Asta, Mark; Persson, Kristin; Ceder, Gerbrand] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Chen, Wei; Jain, Anubhav; Persson, Kristin; Ceder, Gerbrand] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Ceder, G (reprint author), MIT, Dept Mat Sci & Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA.; Ceder, G (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.; Ceder, G (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM gceder@mit.edu RI Chen, Wei/B-3045-2012 OI Chen, Wei/0000-0002-1135-7721 NR 1 TC 0 Z9 0 U1 9 U2 18 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 2016 VL 4 IS 19 BP 4331 EP 4331 DI 10.1039/c6tc90077a PG 1 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DM0NE UT WOS:000376041700029 ER PT S AU Ryutov, DD Yushmanov, PN Barnes, DC Putvinski, SV AF Ryutov, D. D. Yushmanov, P. N. Barnes, D. C. Putvinski, S. V. BE Tajima, T Binderbauer, M TI Divertor for a linear fusion device SO PHYSICS OF PLASMA-DRIVEN ACCELERATORS AND ACCELERATOR-DRIVEN FUSION SE AIP Conference Proceedings LA English DT Proceedings Paper CT Norman Rostokar Memorial Symposium CY AUG 24-25, 2015 CL Newport Beach, CA AB Linear fusion devices can use large magnetic flux flaring in the end tanks to reduce the heat load on the end structures. In order to reduce parallel electron heat loss, one has to create conditions where the neutral gas density in the end tanks is low, as otherwise cold electrons produced by the ionization of the neutrals would cool down the core plasma electrons. The processes determining the neutral gas formation and spatial distribution are analysed for the case where neutrals are formed by the surface recombination of the outflowing plasma. The conditions under which the cooling of the core plasma is negligible are formulated. C1 [Ryutov, D. D.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Yushmanov, P. N.; Barnes, D. C.; Putvinski, S. V.] Tri Alpha Energy Inc, POB 7010, Rancho Santa Margarita, CA 92688 USA. RP Ryutov, DD (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. NR 10 TC 0 Z9 0 U1 2 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1368-9 J9 AIP CONF PROC PY 2016 VL 1721 AR 060003 DI 10.1063/1.4944029 PG 14 WC Physics, Applied; Physics, Fluids & Plasmas SC Physics GA BE7UO UT WOS:000375925100019 ER PT S AU Yamada, M AF Yamada, Masaaki BE Tajima, T Binderbauer, M TI Formation and Sustainment of Field Reversed Configuration (FRC) Plasmas by Spheromak Merging and Neutral Beam Injection SO PHYSICS OF PLASMA-DRIVEN ACCELERATORS AND ACCELERATOR-DRIVEN FUSION SE AIP Conference Proceedings LA English DT Proceedings Paper CT Norman Rostokar Memorial Symposium CY AUG 24-25, 2015 CL Newport Beach, CA ID STABILITY PROPERTIES; MAGNETIC RECONNECTION; RELAXATION; REACTOR AB This paper briefly reviews a compact toroid reactor concept that addresses critical issues for forming, stabilizing and sustaining a field reversed configuration (FRC) with the use of plasma merging, plasma shaping, conducting shells, neutral beam injection (NBI). In this concept, an FRC plasma is generated by the merging of counter-helicity spheromaks produced by inductive discharges and sustained by the use of neutral beam injection (NBI). Plasma shaping, conducting shells, and the NBI would provide stabilization to global MHD modes. Although a specific FRC reactor design is outside the scope of the present paper, an example of a promising FRC reactor program is summarized based on the previously developed SPIRIT (Self-organized Plasmas by Induction, Reconnection and Injection Techniques) concept in order to connect this concept to the recently achieved the High Performance FRC plasmas obtained by Tri Alpha Energy [Binderbauer et al, Phys. Plasmas 22,056110, (2015)]. This paper includes a brief summary of the previous concept paper by M. Yamada et al, Plasma Fusion Res. 2, 004 (2007) and the recent experimental results from MRX. C1 [Yamada, Masaaki] Princeton Univ, Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. RP Yamada, M (reprint author), Princeton Univ, Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. NR 30 TC 0 Z9 0 U1 1 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA SN 0094-243X BN 978-0-7354-1368-9 J9 AIP CONF PROC PY 2016 VL 1721 AR 020005 DI 10.1063/1.4944014 PG 11 WC Physics, Applied; Physics, Fluids & Plasmas SC Physics GA BE7UO UT WOS:000375925100005 ER PT J AU Akcay, C Daughton, W Lukin, VS Liu, YH AF Akcay, Cihan Daughton, William Lukin, Vyacheslav S. Liu, Yi-Hsin TI A two-fluid study of oblique tearing modes in a force-free current sheet SO PHYSICS OF PLASMAS LA English DT Article ID COLLISIONLESS MAGNETIC RECONNECTION; SWARTHMORE SPHEROMAK EXPERIMENT; ENERGETIC PARTICLES; EARTHS MAGNETOPAUSE; FIELD; INSTABILITIES; PLASMAS AB Kinetic simulations have demonstrated that three-dimensional reconnection in collisionless regimes proceeds through the formation and interaction of magnetic flux ropes, which are generated due to the growth of tearing instabilities at multiple resonance surfaces. Since kinetic simulations are intrinsically expensive, it is desirable to explore the feasibility of reduced two-fluid models to capture this complex evolution, particularly, in the strong guide field regime, where two-fluid models are better justified. With this goal in mind, this paper compares the evolution of the collisionless tearing instability in a force-free current sheet with a two-fluid model and fully kinetic simulations. Our results indicate that the most unstable modes are oblique for guide fields larger than the reconnecting field, in agreement with the kinetic results. The standard two-fluid tearing theory is extended to address the tearing instability at oblique angles. The resulting theory yields a flat oblique spectrum and underestimates the growth of oblique modes in a similar manner to kinetic theory relative to kinetic simulations. (C) 2016 AIP Publishing LLC. C1 [Akcay, Cihan; Daughton, William] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Lukin, Vyacheslav S.] Natl Sci Fdn, 4201 Wilson Blvd, Arlington, VA 22230 USA. [Liu, Yi-Hsin] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. RP Akcay, C (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM akcay@lanl.gov RI Daughton, William/L-9661-2013 FU Office of Fusion Energy Sciences; UCOP program from the University of California [12-LR-237124]; LANL Center for Nonlinear Studies; National Science Foundation; DOE/NNSA [DE-AC52-06NA25936]; [DE-AC02-05CH11231] FX We thank John Finn and Adam Stanier for valuable discussions and the anonymous referees for their suggestions. C.A. also thanks his late co-mentor Thomas Intrator for making his postdoctoral appointment at the Los Alamos National Laboratory (LANL) possible. This research was supported by funding from the Office of Fusion Energy Sciences, from the UCOP program from the University of California under Grant No. 12-LR-237124, and the LANL Center for Nonlinear Studies. V.S.L. acknowledges support from the National Science Foundation. We used the resources of the LANL Institutional Computing Program supported by DOE/NNSA under Contract No. DE-AC52-06NA25936 and those of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported under Contract No. DE-AC02-05CH11231. NR 41 TC 1 Z9 1 U1 9 U2 13 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2016 VL 23 IS 1 AR 012112 DI 10.1063/1.4940945 PG 9 WC Physics, Fluids & Plasmas SC Physics GA DL7XM UT WOS:000375853700016 ER PT J AU Chowdhury, J Chen, Y Wan, WG Parker, SE Guttenfelder, W Canik, JM AF Chowdhury, J. Chen, Yang Wan, Weigang Parker, Scott E. Guttenfelder, W. Canik, J. M. TI Particle-in-cell delta f gyrokinetic simulations of the microtearing mode SO PHYSICS OF PLASMAS LA English DT Article ID TEARING MODES; SPHERICAL TOKAMAK; LINEAR-STABILITY; KINETIC-THEORY; INSTABILITIES; TURBULENCE; TRANSPORT; MICROSTABILITY; COLLISIONLESS; EQUILIBRIUM AB The linear stability properties of the microtearing mode are investigated in the edge and core regimes of the National Spherical Torus Experiment (NSTX) using the particle-in-cell method based gyrokinetic code GEM. The dependence of the mode on various equilibrium quantities in both regions is compared. While the microtearing mode in the core depends upon the electron-ion collisions, in the edge region, it is found to be weakly dependent on the collisions and exists even when the collision frequency is zero. The electrostatic potential is non-negligible in each of the cases. It plays opposite roles in the core and edge of NSTX. While the microtearing mode is partially stabilized by the electrostatic potential in the core, it has substantial destabilizing effect in the edge. In addition to the spherical tokamak, we also study the microtearing mode for parameters relevant to the core of a standard tokamak. The fundamental characteristics of the mode remain the same; however, the electrostatic potential in this case is destabilizing as opposed to the core of NSTX. The velocity dependence of the collision frequency, which is crucial for the mode to grow in slab calculations, is not required to destabilize the mode in toroidal devices. (C) 2016 AIP Publishing LLC. C1 [Chowdhury, J.; Chen, Yang; Wan, Weigang; Parker, Scott E.] Univ Colorado, Dept Phys, Boulder, CO 80309 USA. [Guttenfelder, W.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Canik, J. M.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Chowdhury, J (reprint author), Univ Colorado, Dept Phys, Boulder, CO 80309 USA. OI Canik, John/0000-0001-6934-6681 FU U.S. Department of Energy [DE-FG02-08ER54954]; DOE Scientific Discovery Through Advanced Computing (SciDAC) Edge Physics Simulation (EPSI) project FX This material is based upon work supported in part by the U.S. Department of Energy under Award No. DE-FG02-08ER54954 and is also part of the DOE Scientific Discovery Through Advanced Computing (SciDAC) Edge Physics Simulation (EPSI) project. It uses the resources of the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science user facility. We thank D. Ernst, MIT for useful discussion. NR 59 TC 1 Z9 1 U1 4 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2016 VL 23 IS 1 AR 012513 DI 10.1063/1.4940333 PG 14 WC Physics, Fluids & Plasmas SC Physics GA DL7XM UT WOS:000375853700031 ER PT J AU Griswold, ME Fisch, NJ AF Griswold, M. E. Fisch, N. J. TI Maximum time-dependent space-charge limited diode currents SO PHYSICS OF PLASMAS LA English DT Article AB Recent papers claim that a one dimensional (1D) diode with a time-varying voltage drop can transmit current densities that exceed the Child-Langmuir (CL) limit on average, apparently contradicting a previous conjecture that there is a hard limit on the average current density across any 1D diode, as t -> infinity, that is equal to the CL limit. However, these claims rest on a different definition of the CL limit, namely, a comparison between the time-averaged diode current and the adiabatic average of the expression for the stationary CL limit. If the current were considered as a function of the maximum applied voltage, rather than the average applied voltage, then the original conjecture would not have been refuted. (C) 2016 AIP Publishing LLC. C1 [Griswold, M. E.] Tri Alpha Energy Inc, Rancho Santa Margarita, CA 92688 USA. [Fisch, N. J.] Princeton Univ, Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. RP Griswold, ME (reprint author), Tri Alpha Energy Inc, Rancho Santa Margarita, CA 92688 USA. OI Fisch, Nathaniel/0000-0002-0301-7380 NR 7 TC 3 Z9 3 U1 1 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2016 VL 23 IS 1 AR 014502 DI 10.1063/1.4939607 PG 2 WC Physics, Fluids & Plasmas SC Physics GA DL7XM UT WOS:000375853700092 ER PT J AU Johns, HM Mancini, RC Nagayama, T Mayes, DC Tommasini, R Smalyuk, VA Regan, SP Delettrez, JA AF Johns, H. M. Mancini, R. C. Nagayama, T. Mayes, D. C. Tommasini, R. Smalyuk, V. A. Regan, S. P. Delettrez, J. A. TI Shell stability and conditions analyzed using a new method of extracting shell areal density maps from spectrally resolved images of direct-drive inertial confinement fusion implosions SO PHYSICS OF PLASMAS LA English DT Article ID RAYLEIGH-TAYLOR GROWTH; OMEGA LASER SYSTEM; X-RAY MICROSCOPE; PUSHER CONDITIONS; ABSORPTION-LINES; COMPRESSED-SHELL; TARGETS; MODULATIONS; DIAGNOSIS; PHASE AB In warm target direct-drive inertial confinement fusion implosion experiments performed at the OMEGA laser facility, plastic micro-balloons doped with a titanium tracer layer in the shell and filled with deuterium gas were imploded using a low-adiabat shaped laser pulse. Continuum radiation emitted in the core is transmitted through the tracer layer and the resulting spectrum recorded with a gated multi-monochromatic x-ray imager (MMI). Titanium K-shell line absorption spectra observed in the data are due to transitions in L-shell titanium ions driven by the backlighting continuum. The MMI data consist of an array of spectrally resolved images of the implosion. These 2-D space-resolved titanium spectral features constrain the plasma conditions and areal density of the titanium doped region of the shell. The MMI data were processed to obtain narrow-band images and space resolved spectra of titanium spectral features. Shell areal density maps, rho L(x,y), extracted using a new method using both narrow-band images and space resolved spectra are confirmed to be consistent within uncertainties. We report plasma conditions in the titanium-doped region of electron temperature (T-e) = 400 +/- 28 eV, electron number density (N-e) = 8.5 x 10(24) +/- 2.5 x 10(24) cm(-3), and average areal density = 86 +/- 7 mg/cm(2). Fourier analysis of areal density maps reveals shell modulations caused by hydrodynamic instability growth near the fuel-shell interface in the deceleration phase. We observe significant structure in modes l = 2-9, dominated by l = 2. We extract a target breakup fraction of 7.1 +/- 1.5% from our Fourier analysis. A new method for estimating mix width is evaluated against existing literature and our target breakup fraction. We estimate a mix width of 10.5 +/- 1 mu m. (C) 2016 AIP Publishing LLC. C1 [Johns, H. M.; Mancini, R. C.; Nagayama, T.; Mayes, D. C.] Univ Nevada, Dept Phys, 1664 N Virginia St, Reno, NV 89557 USA. [Tommasini, R.; Smalyuk, V. A.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94551 USA. [Regan, S. P.; Delettrez, J. A.] Univ Rochester, Laser Energet Lab, 250 E River Rd, Rochester, NY 14623 USA. [Johns, H. M.] Los Alamos Natl Lab, TA-3 Bldg 1400 Casa Grande Dr, Los Alamos, NM 87544 USA. [Nagayama, T.] Sandia Natl Labs, 1515 Eubank, Albuquerque, NM USA. RP Mancini, RC (reprint author), Univ Nevada, Dept Phys, 1664 N Virginia St, Reno, NV 89557 USA. RI Tommasini, Riccardo/A-8214-2009 OI Tommasini, Riccardo/0000-0002-1070-3565 FU DOE/NLUF [DE-NA0000859, DE-NA0002267]; LLNL FX This work was supported by DOE/NLUF Grant DE-NA0000859, DE-NA0002267, and LLNL. NR 47 TC 2 Z9 2 U1 1 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2016 VL 23 IS 1 AR 012709 DI 10.1063/1.4940672 PG 12 WC Physics, Fluids & Plasmas SC Physics GA DL7XM UT WOS:000375853700042 ER PT J AU Larroche, O Rinderknecht, HG Rosenberg, MJ Hoffman, NM Atzeni, S Petrasso, RD Amendt, PA Seguin, FH AF Larroche, O. Rinderknecht, H. G. Rosenberg, M. J. Hoffman, N. M. Atzeni, S. Petrasso, R. D. Amendt, P. A. Seguin, F. H. TI Ion-kinetic simulations of D-He-3 gas-filled inertial confinement fusion target implosions with moderate to large Knudsen number SO PHYSICS OF PLASMAS LA English DT Article ID NATIONAL IGNITION FACILITY; MAGNETIC-FIELD GENERATION; PLASMAS; COLLISION; TRANSPORT; INTERPENETRATION; PHYSICS; FLUID AB Experiments designed to investigate the transition to non-collisional behavior in (DHe)-He-3-gas inertial confinement fusion target implosions display increasingly large discrepancies with respect to simulations by standard hydrodynamics codes as the expected ion mean-free-paths lambda(c) increase with respect to the target radius R (i.e., when the Knudsen number N-K = lambda(c)/R grows). To take properly into account large N-K's, multi-ion-species Vlasov-Fokker-Planck computations of the inner gas in the capsules have been performed, for two different values of N-K, one moderate and one large. The results, including nuclear yield, reactivity-weighted ion temperatures, nuclear emissivities, and surface brightness, have been compared with the experimental data and with the results of hydrodynamical simulations, some of which include an ad hoc modeling of kinetic effects. The experimental results are quite accurately rendered by the kinetic calculations in the smaller-N-K case, much better than by the hydrodynamical calculations. The kinetic effects at play in this case are thus correctly understood. However, in the higher-N-K case, the agreement is much worse. The remaining discrepancies are shown to arise from kinetic phenomena (e.g., inter-species diffusion) occurring at the gas-pusher interface, which should be investigated in the future work. (C) 2016 AIP Publishing LLC. C1 [Larroche, O.] CEA DIF, F-91297 Arpajon, France. [Rinderknecht, H. G.; Amendt, P. A.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Rosenberg, M. J.] Univ Rochester, Laser Energet Lab, 250 E River Rd, Rochester, NY 14623 USA. [Hoffman, N. M.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Atzeni, S.] Univ Roma La Sapienza, Dipartimento SBAI, Via A Scarpa 14-16, I-00161 Rome, Italy. [Atzeni, S.] CNISM, Via A Scarpa 14-16, I-00161 Rome, Italy. [Petrasso, R. D.; Seguin, F. H.] MIT, Plasma Sci & Fus Ctr, 77 Massachusetts Ave, Cambridge, MA 02139 USA. RP Larroche, O (reprint author), CEA DIF, F-91297 Arpajon, France. RI Atzeni, Stefano/F-5538-2012; OI Atzeni, Stefano/0000-0002-4339-2994; Larroche, Olivier/0000-0002-1460-760X; Hoffman, Nelson/0000-0003-0178-767X; /0000-0003-4969-5571 FU Italian Ministry grant PRIN [2012AY5LEL] FX S.A. was partially supported by Italian Ministry grant PRIN 2012AY5LEL. NR 40 TC 4 Z9 4 U1 1 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2016 VL 23 IS 1 AR 012701 DI 10.1063/1.4939025 PG 10 WC Physics, Fluids & Plasmas SC Physics GA DL7XM UT WOS:000375853700034 ER PT J AU Lazerson, SA Loizu, J Hirshman, S Hudson, SR AF Lazerson, Samuel A. Loizu, Joaquim Hirshman, Steven Hudson, Stuart R. TI Verification of the ideal magnetohydrodynamic response at rational surfaces in the VMEC code SO PHYSICS OF PLASMAS LA English DT Article AB The VMEC nonlinear ideal MHD equilibrium code [S. P. Hirshman and J. C. Whitson, Phys. Fluids 26, 3553 (1983)] is compared against analytic linear ideal MHD theory in a screw-pinch-like configuration. The focus of such analysis is to verify the ideal MHD response at magnetic surfaces which possess magnetic transform (i) which is resonant with spectral values of the perturbed boundary harmonics. A large aspect ratio circular cross section zero-beta equilibrium is considered. This equilibrium possess a rational surface with safety factor q = 2 at a normalized flux value of 0.5. A small resonant boundary perturbation is introduced, exciting a response at the resonant rational surface. The code is found to capture the plasma response as predicted by a newly developed analytic theory that ensures the existence of nested flux surfaces by allowing for a jump in rotational transform (i = 1/q). The VMEC code satisfactorily reproduces these theoretical results without the necessity of an explicit transform discontinuity (Delta(i)) at the rational surface. It is found that the response across the rational surfaces depends upon both radial grid resolution and local shear (d(i)/d Phi, where i is the rotational transform and Phi the enclosed toroidal flux). Calculations of an implicit Delta(i) suggest that it does not arise due to numerical artifacts (attributed to radial finite differences in VMEC) or existence conditions for flux surfaces as predicted by linear theory (minimum values of Delta(i)). Scans of the rotational transform profile indicate that for experimentally relevant levels of transform shear the response becomes increasing localised. Careful examination of a large experimental tokamak equilibrium, with applied resonant fields, indicates that this shielding response is present, suggesting the phenomena is not limited to this verification exercise. (C) 2016 AIP Publishing LLC. C1 [Lazerson, Samuel A.; Hudson, Stuart R.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Loizu, Joaquim] Max Planck Inst Plasma Phys, D-17491 Greifswald, Germany. [Hirshman, Steven] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Lazerson, SA (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM lazerson@pppl.gov RI Hudson, Stuart/H-7186-2013; Lazerson, Samuel/E-4816-2014 OI Hudson, Stuart/0000-0003-1530-2733; Lazerson, Samuel/0000-0001-8002-0121 FU U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences; U.S. Department of Energy [DE-AC02-09CH11466] FX This manuscript is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences and has been authored by Princeton University under Contract No. DE-AC02-09CH11466 with the U.S. Department of Energy. 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. NR 11 TC 5 Z9 5 U1 0 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2016 VL 23 IS 1 AR 012507 DI 10.1063/1.4939881 PG 6 WC Physics, Fluids & Plasmas SC Physics GA DL7XM UT WOS:000375853700025 ER PT J AU McBride, RD Slutz, SA Vesey, RA Gomez, MR Sefkow, AB Hansen, SB Knapp, PF Schmit, PF Geissel, M Harvey-Thompson, AJ Jennings, CA Harding, EC Awe, TJ Rovang, DC Hahn, KD Martin, MR Cochrane, KR Peterson, KJ Rochau, GA Porter, JL Stygar, WA Campbell, EM Nakhleh, CW Herrmann, MC Cuneo, ME Sinars, DB AF McBride, R. D. Slutz, S. A. Vesey, R. A. Gomez, M. R. Sefkow, A. B. Hansen, S. B. Knapp, P. F. Schmit, P. F. Geissel, M. Harvey-Thompson, A. J. Jennings, C. A. Harding, E. C. Awe, T. J. Rovang, D. C. Hahn, K. D. Martin, M. R. Cochrane, K. R. Peterson, K. J. Rochau, G. A. Porter, J. L. Stygar, W. A. Campbell, E. M. Nakhleh, C. W. Herrmann, M. C. Cuneo, M. E. Sinars, D. B. TI Exploring magnetized liner inertial fusion with a semi-analytic model SO PHYSICS OF PLASMAS LA English DT Article ID TARGET FUSION; CYLINDRICAL GEOMETRY; IGNITION CONDITIONS; CONFINEMENT FUSION; ICF TARGETS; COMPRESSION; PHYSICS; GAIN; FUEL; IMPLOSION AB In this paper, we explore magnetized liner inertial fusion (MagLIF) [S. A. Slutz et al., Phys. Plasmas 17, 056303 (2010)] using a semi-analytic model [R. D. McBride and S. A. Slutz, Phys. Plasmas 22, 052708 (2015)]. Specifically, we present simulation results from this model that: (a) illustrate the parameter space, energetics, and overall system efficiencies of MagLIF; (b) demonstrate the dependence of radiative loss rates on the radial fraction of the fuel that is preheated; (c) explore some of the recent experimental results of the MagLIF program at Sandia National Laboratories [M. R. Gomez et al., Phys. Rev. Lett. 113, 155003 (2014)]; (d) highlight the experimental challenges presently facing the MagLIF program; and (e) demonstrate how increases to the preheat energy, fuel density, axial magnetic field, and drive current could affect future MagLIF performance. (C) 2016 AIP Publishing LLC. C1 [McBride, R. D.; Slutz, S. A.; Vesey, R. A.; Gomez, M. R.; Sefkow, A. B.; Hansen, S. B.; Knapp, P. F.; Schmit, P. F.; Geissel, M.; Harvey-Thompson, A. J.; Jennings, C. A.; Harding, E. C.; Awe, T. J.; Rovang, D. C.; Hahn, K. D.; Martin, M. R.; Cochrane, K. R.; Peterson, K. J.; Rochau, G. A.; Porter, J. L.; Stygar, W. A.; Cuneo, M. E.; Sinars, D. B.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Campbell, E. M.] Univ Rochester, Laser Energet Lab, 250 E River Rd, Rochester, NY 14623 USA. [Nakhleh, C. W.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Herrmann, M. C.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP McBride, RD (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. OI Geissel, Matthias/0000-0002-6207-7615 FU United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX 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 57 TC 2 Z9 2 U1 2 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2016 VL 23 IS 1 AR 012705 DI 10.1063/1.4939479 PG 12 WC Physics, Fluids & Plasmas SC Physics GA DL7XM UT WOS:000375853700038 ER PT J AU Millot, M AF Millot, Marius TI Identifying and discriminating phase transitions along decaying shocks with line imaging Doppler interferometric velocimetry and streaked optical pyrometry SO PHYSICS OF PLASMAS LA English DT Article ID MAGNESIUM-OXIDE; COMPRESSION AB Ultrafast line-imaging velocity interferometer system for any reflector and streaked optical pyrometry are now commonly used to obtain high precision equation of state and electronic transport data under dynamic compression at major high energy density science facilities. We describe a simple way to improve distinguishing phase transformation signatures from other signals when monitoring decaying shock waves. The line-imaging capability of these optical diagnostics offers additional supporting evidence to the assignment of particular anomalies-such as plateaus or reversals-to the occurrence of a phase transition along the Hugoniot. We illustrate the discussion with two example datasets collected during laser driven shock compression of quartz and stishovite. (C) 2016 AIP Publishing LLC. C1 [Millot, Marius] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Millot, M (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM millot1@llnl.gov OI Millot, Marius/0000-0003-4414-3532 FU LLNL [DE-AC52-07NA27344]; LLNL LDRD program; U.S. Department of Energy FX M.M. gratefully acknowledges stimulating discussions with P. M. Celliers, F. Coppari, D. E. Fratanduono, R. Jeanloz, R. S. McWilliams, J. R. Rygg, and D. K. Spaulding and critical reading of the manuscript by G. W. Collins and J. H. Eggert. Prepared by LLNL under Contract DE-AC52-07NA27344. Partial support was provided by LLNL LDRD program and the U.S. Department of Energy through the joint FES/NNSA HEDLP program. NR 19 TC 1 Z9 1 U1 4 U2 15 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2016 VL 23 IS 1 AR 014503 DI 10.1063/1.4940942 PG 3 WC Physics, Fluids & Plasmas SC Physics GA DL7XM UT WOS:000375853700093 ER PT J AU Rozmus, W Chapman, T Brantov, A Winjum, BJ Berger, RL Brunner, S Bychenkov, VY Tableman, A Tzoufras, M Glenzer, S AF Rozmus, W. Chapman, T. Brantov, A. Winjum, B. J. Berger, R. L. Brunner, S. Bychenkov, V. Yu. Tableman, A. Tzoufras, M. Glenzer, S. TI Resonance between heat-carrying electrons and Langmuir waves in inertial confinement fusion plasmas SO PHYSICS OF PLASMAS LA English DT Article ID LASER-PRODUCED PLASMAS; STEEP TEMPERATURE-GRADIENTS; STIMULATED RAMAN-SCATTERING; ENERGY-TRANSPORT; HOT-SPOTS; INSTABILITY AB In ignition scale hot plasmas, temperature gradients and thermal transport modify electron distributions in a velocity range resonant with Langmuir waves typical of those produced by stimulated Raman scattering. We examine the resultant changes to the Landau damping experienced by these Langmuir waves and the levels of thermal plasma fluctuations. The form factor and Thomson scattering cross-section in such plasmas display unique characteristics of the background conditions. A theoretical model and high-order Vlasov-Fokker-Planck simulations are used in our analysis. An experiment to measure changes in thermal plasma fluctuation levels due to a thermal gradient is proposed. (C) 2016 AIP Publishing LLC. C1 [Rozmus, W.] Univ Alberta, Dept Phys, Edmonton, AB T6G 2G7, Canada. [Chapman, T.; Berger, R. L.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Brantov, A.; Bychenkov, V. Yu.] Russian Acad Sci, PN Lebedev Phys Inst, Moscow 119991, Russia. [Brantov, A.; Bychenkov, V. Yu.] ROSATOM, VNIIA, Ctr Fundamental & Appl Res, Moscow 127055, Russia. [Winjum, B. J.] Univ Calif Los Angeles, Dept Elect Engn, Los Angeles, CA 90095 USA. [Brunner, S.] Ecole Polytech Fed Lausanne, Assoc Euratom Confederat Suisse, CH-1015 Lausanne, Switzerland. [Tableman, A.; Tzoufras, M.] Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA. [Glenzer, S.] LCLS, Stanford, CA 94025 USA. RP Rozmus, W (reprint author), Univ Alberta, Dept Phys, Edmonton, AB T6G 2G7, Canada. RI Brantov, Andrey/M-4098-2015; Bychenkov, Valery/M-3715-2015; OI Brantov, Andrey/0000-0001-5413-9612; Bychenkov, Valery/0000-0001-9624-3813; Winjum, Benjamin/0000-0001-6576-849X FU Natural Sciences and Engineering Research Council of Canada; Russian Foundation for Basic Research; U.S. Department of Energy (DOE) by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; DOE Office of Science, Fusion Energy Science [FWP 100182]; Laboratory Research and Development Program at LLNL [15-ERD-038]; DOE [DE-NA0001833, DE-FC02-04ER54789] FX We would like to acknowledge useful discussions with Laurent Divol, Pierre Michel, and Ed Williams. This work was partly supported the Natural Sciences and Engineering Research Council of Canada and by the Russian Foundation for Basic Research. This work was partly performed under the auspices of the U.S. Department of Energy (DOE) by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344, by the DOE Office of Science, Fusion Energy Science under FWP 100182, and funded by the Laboratory Research and Development Program at LLNL under project tracking code 15-ERD-038. Support was also provided in part from DOE under Grant Nos. DE-NA0001833 and DE-FC02-04ER54789. NR 37 TC 1 Z9 1 U1 2 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2016 VL 23 IS 1 AR 012707 DI 10.1063/1.4939603 PG 11 WC Physics, Fluids & Plasmas SC Physics GA DL7XM UT WOS:000375853700040 ER PT J AU Smirnov, RD Kukushkin, AS Krasheninnikov, SI Pigarov, AY Rognlien, TD AF Smirnov, R. D. Kukushkin, A. S. Krasheninnikov, S. I. Pigarov, A. Yu. Rognlien, T. D. TI Impurity-induced divertor plasma oscillations SO PHYSICS OF PLASMAS LA English DT Article ID TOKAMAK EDGE PLASMAS; ASDEX UPGRADE; RADIATION; TRANSPORT; MARFE AB Two different oscillatory plasma regimes induced by seeding the plasma with high-and low-Z impurities are found for ITER-like divertor plasmas, using computer modeling with the DUSTT/UEDGE and SOLPS4.3 plasma-impurity transport codes. The oscillations are characterized by significant variations of the impurity-radiated power and of the peak heat load on the divertor targets. Qualitative analysis of the divertor plasma oscillations reveals different mechanisms driving the oscillations in the cases of high-and low-Z impurity seeding. The oscillations caused by the high-Z impurities are excited near the X-point by an impurity-related instability of the radiation-condensation type, accompanied by parallel impurity ion transport affected by the thermal and plasma friction forces. The driving mechanism of the oscillations induced by the low-Z impurities is related to the cross-field transport of the impurity atoms, causing alteration between the high and low plasma temperature regimes in the plasma recycling region near the divertor targets. The implications of the impurity-induced plasma oscillations for divertor operation in the next generation tokamaks are also discussed. (C) 2016 AIP Publishing LLC. C1 [Smirnov, R. D.; Krasheninnikov, S. I.; Pigarov, A. Yu.] Univ Calif San Diego, La Jolla, CA 92093 USA. [Kukushkin, A. S.] NRC Kurchatov Inst, Moscow 123182, Russia. [Kukushkin, A. S.] Natl Res Nucl Univ MEPhI, Moscow 115409, Russia. [Rognlien, T. D.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Smirnov, RD (reprint author), Univ Calif San Diego, La Jolla, CA 92093 USA. EM rsmirnov@ucsd.edu RI Smirnov, Roman/B-9916-2011 OI Smirnov, Roman/0000-0002-9114-5330 FU U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences [DE-FG02-06ER54852, DE-FG02-04ER54739, DE-AC52-07NA27344]; Russian Ministry of Education and Science [14.Y26.31.0008] FX This material is based upon the work supported in part by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences, under Award Nos. DE-FG02-06ER54852 and DE-FG02-04ER54739 at UCSD and Contract No. DE-AC52-07NA27344 at LLNL. The work was also supported in part by the Russian Ministry of Education and Science Grant No. 14.Y26.31.0008 at MEPhI. NR 29 TC 3 Z9 3 U1 2 U2 11 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2016 VL 23 IS 1 AR 012503 DI 10.1063/1.4939539 PG 7 WC Physics, Fluids & Plasmas SC Physics GA DL7XM UT WOS:000375853700021 ER PT J AU Wang, SZ Zhu, K Huang, S Lu, YR Hershcovitch, A Yuan, ZX Shi, BL Gan, PP AF Wang, S. Z. Zhu, K. Huang, S. Lu, Y. R. Hershcovitch, A. Yuan, Z. X. Shi, B. L. Gan, P. P. TI Theoretical and experimental investigation on magneto-hydrodynamics of plasma window SO PHYSICS OF PLASMAS LA English DT Article ID TRANSPORT-COEFFICIENTS; TRANSMISSION; BEAMS; ARGON AB As a new device, plasma window has been designed to use plasma discharge to separate atmosphere from vacuum with high difference of pressure. It has many excellent properties, being able to be used as available passage for ion beam with negligible energy loss, also impervious to radiation damage and thermal damage. Normally beam focusing by accelerators is not that easy to achieve within channel of small cross section. 10 mm diameter plasma window's experimental realization could contribute to its further application in accelerator system. In this paper, 10 mm diameter 60mm long plasma window has first been designed and managed to generate arc discharge with argon gas experimentally. The result proves that it has the ability to separate at least 28.8 kPa (not the upper limit) from 360 Pa with 50A direct current and 2.5kW power supplied. Current increase leads to linear inlet pressure increase obviously, while it has less impact on outlet pressure and voltage, coming to the conclusion that the higher current of plasma discharge, the larger pressure difference it creates. Theoretical analysis of 10mm diameter plasma window in axis symmetrical configuration using argon also has been provided, in which a numerical 2D FLUENT-based magneto-hydrodynamic simulation model is settled. It has a good agreement with experimental result on voltage and mass flow rate when inlet pressure is increased. (C) 2016 AIP Publishing LLC. C1 [Wang, S. Z.; Zhu, K.; Huang, S.; Lu, Y. R.; Yuan, Z. X.; Shi, B. L.; Gan, P. P.] Peking Univ, State Key Lab Nucl Phys & Technol, Beijing 100871, Peoples R China. [Hershcovitch, A.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Zhu, K (reprint author), Peking Univ, State Key Lab Nucl Phys & Technol, Beijing 100871, Peoples R China. EM zhukun@pku.edu.cn FU Major State Basic Research Development Program of China (973 program) [2014CB845503]; National Natural Science Foundation of China [91026012] FX This work was supported by the Major State Basic Research Development Program of China (973 program) (Grant No. 2014CB845503) and National Natural Science Foundation of China (Grant No. 91026012). NR 14 TC 0 Z9 0 U1 2 U2 2 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD JAN PY 2016 VL 23 IS 1 AR 013505 DI 10.1063/1.4937788 PG 5 WC Physics, Fluids & Plasmas SC Physics GA DL7XM UT WOS:000375853700071 ER PT J AU Yu, SB Lyu, H Tian, J Wang, H Zhang, DW Liu, Y Li, ZT AF Yu, Shang-Bo Lyu, Hao Tian, Jia Wang, Hui Zhang, Dan-Wei Liu, Yi Li, Zhan-Ting TI A polycationic covalent organic framework: a robust adsorbent for anionic dye pollutants SO POLYMER CHEMISTRY LA English DT Article ID 2-DIMENSIONAL POLYMERS; HYDROGEN-PRODUCTION; PORE APERTURES; CLEAN ENERGY; THIN-FILMS; CRYSTALLINE; STORAGE; CONSTRUCTION; ADSORPTION; REMOVAL AB A polycationic two-dimensional (2D) covalent organic framework (PC-COF) has been prepared via the formation of imine bonds from the condensation of a rigid triangular triamine and a 4,4'-bipyridinium (BIPY)-derived dialdehyde. The new polycationic COF has a honeycomb structure with a pore diameter of about 5.8 nm. Powder X-ray diffraction (PXRD) and small-angle X-ray scattering (SAXS) experiments supported that the 2D layer structures stack into 3D porous frameworks and the adjacent BIPY dications stack in an eclipsed pattern, with chloride counterions being sandwiched in between the layers. PC-COF is highly stable in water, and functions as a robust adsorbent, as demonstrated by its high uptake capacity (>97%) towards a range of anionic organic dye pollutants from water even at a low concentration (3.2 x 10(-5) M). Moreover, the adsorbed guests could be released at high recovery rate, such as in the case of methyl orange. C1 [Yu, Shang-Bo; Lyu, Hao; Tian, Jia; Wang, Hui; Zhang, Dan-Wei; Li, Zhan-Ting] Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat iChEM, Dept Chem, 220 Handan Rd, Shanghai 200433, Peoples R China. [Liu, Yi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, One Cyclotron Rd,MS 67R6110, Berkeley, CA 94720 USA. RP Wang, H; Li, ZT (reprint author), Fudan Univ, Collaborat Innovat Ctr Chem Energy Mat iChEM, Dept Chem, 220 Handan Rd, Shanghai 200433, Peoples R China.; Liu, Y (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, One Cyclotron Rd,MS 67R6110, Berkeley, CA 94720 USA. EM wanghui@fudan.edu.cn; yliu@lbl.gov; ztli@fudan.edu.cn RI Liu, yi/A-3384-2008 OI Liu, yi/0000-0002-3954-6102 FU MOST of China [2013CB834501]; STCSM [13M1400200]; MOE Research Fund for the Doctoral Program of China; NSFC [21432004, 21529201, 91527301]; Molecular Foundry; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX Z. T. L. is grateful to the MOST of China (no. 2013CB834501), STCSM (no. 13M1400200), the MOE Research Fund for the Doctoral Program of China, and NSFC (no. 21432004, 21529201, and 91527301) for financial support. Y. L. acknowledges the support from the Molecular Foundry, 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. NR 63 TC 4 Z9 4 U1 43 U2 87 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1759-9954 EI 1759-9962 J9 POLYM CHEM-UK JI Polym. Chem. PY 2016 VL 7 IS 20 BP 3392 EP 3397 DI 10.1039/c6py00281a PG 6 WC Polymer Science SC Polymer Science GA DM1FI UT WOS:000376090400006 ER PT S AU Coble, J Liu, XT Briere, C Ramuhalli, P AF Coble, Jamie Liu, Xiaotong Briere, Chris Ramuhalli, Pradeep BE Koskinen, KT Kortelainen, H Aaltonen, J Uusitalo, T Komonen, K Mathew, J Laitinen, J TI Improving Online Risk Assessment with Equipment Prognostics and Health Monitoring SO PROCEEDINGS OF THE 10TH WORLD CONGRESS ON ENGINEERING ASSET MANAGEMENT (WCEAM 2015) SE Lecture Notes in Mechanical Engineering LA English DT Proceedings Paper CT 10th World Congress on Engineering Asset Management (WCEAM) CY SEP 28-30, 2015 CL Tampere, FINLAND SP Tech Univ Tampere, VTT Tech Res Ctr Finland AB The current approach to evaluating the risk of nuclear power plant (NPP) operation relies on static probabilities of component failure, which are based on industry experience with the existing fleet of nominally similar light water reactors (LWRs). As the nuclear industry looks to advanced reactor designs that feature non-light water coolants (e.g., liquid metal, high temperature gas, molten salt), this operating history is not available. Many advanced reactor designs use advanced components, such as electromagnetic pumps, that have not been used in the US commercial nuclear fleet. Given the lack of rich operating experience, we cannot accurately estimate the evolving probability of failure for basic components to populate the fault trees and event trees that typically comprise probabilistic risk assessment (PRA) models. Online equipment prognostics and health management (PHM) technologies can bridge this gap to estimate the failure probabilities for components under operation. The enhanced risk monitor (ERM) incorporates equipment condition assessment into the existing PRA and risk monitor framework to provide accurate and timely estimates of operational risk. C1 [Coble, Jamie; Liu, Xiaotong; Briere, Chris] Univ Tennessee, Knoxville, TN USA. [Ramuhalli, Pradeep] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Coble, J (reprint author), Univ Tennessee, Knoxville, TN USA. EM jcoble1@utk.edu; xliu71@utk.edu; cbriere@utk.edu; pradeep.ramuhalli@pnnl.gov NR 8 TC 0 Z9 0 U1 4 U2 4 PU SPRINGER-VERLAG BERLIN PI BERLIN PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY SN 2195-4356 BN 978-3-319-27064-7; 978-3-319-27062-3 J9 LECT N MECH ENG PY 2016 BP 141 EP 149 DI 10.1007/978-3-319-27064-7_14 PG 9 WC Engineering, Multidisciplinary; Engineering, Mechanical SC Engineering GA BE7XA UT WOS:000375993100014 ER PT J AU Shekhawat, A Ophus, C Ritchie, RO AF Shekhawat, Ashivni Ophus, Colin Ritchie, Robert O. TI A generalized Read-Shockley model and large scale simulations for the energy and structure of graphene grain boundaries SO RSC ADVANCES LA English DT Article ID POLYCRYSTALLINE GRAPHENE; ELECTRONIC-PROPERTIES; STRENGTH CHARACTERISTICS; MOLECULAR-DYNAMICS; FCC METALS; 001 TILT; TRANSPORT; DEFECTS; HYDROCARBONS; GROWTH AB The grain boundary (GB) energy is a quantity of fundamental importance for understanding several key properties of graphene. Here we present a comprehensive theoretical and numerical study of the entire space of symmetric and asymmetric graphene GBs. We have simulated over 79 000 graphene GBs to explore the configuration space of GBs in graphene. We use a generalized Read-Shockley theory and the Frank-Bilby relation to develop analytical expressions for the GB energy as a function of the misorientation angle and the line angle, and elucidate the salient structural features of the low energy GB configurations. C1 [Shekhawat, Ashivni; Ritchie, Robert O.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Shekhawat, Ashivni] Univ Calif Berkeley, Miller Inst Basic Res Sci, Berkeley, CA 94720 USA. [Shekhawat, Ashivni; Ritchie, Robert O.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Ophus, Colin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Natl Ctr Electron Microscopy, Mol Foundry, Berkeley, CA 94720 USA. RP Shekhawat, A (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.; Shekhawat, A (reprint author), Univ Calif Berkeley, Miller Inst Basic Res Sci, Berkeley, CA 94720 USA.; Shekhawat, A (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM shekhawat.ashivni@gmail.com RI Ritchie, Robert/A-8066-2008 OI Ritchie, Robert/0000-0002-0501-6998 FU Miller Institute for Basic Research in Science at University of California Berkeley; Mechanical Properties of Materials Program - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division [KC-13, DE-AC02-05CH11231]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX A. S. thanks R. O. Ritchie for hosting him at LBNL, and the Miller Institute for Basic Research in Science at University of California Berkeley for providing financial support via the Miller Research Fellowship. The work was supported at LBNL by the Mechanical Properties of Materials Program (KC-13) funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division under contract no. DE-AC02-05CH11231. C. O. acknowledges the Molecular Foundry, supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract no. DE-AC02-05CH11231. NR 69 TC 0 Z9 0 U1 14 U2 21 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 2016 VL 6 IS 50 BP 44489 EP 44497 DI 10.1039/c6ra07584c PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA DM1PQ UT WOS:000376119000076 ER PT J AU Zhang, SH Liu, WJ Wang, C Zhu, CH Yang, SY Guo, MH Qiao, RM Stewart, P Zhang, HM Gu, XD Hexemer, A Wang, YY Yang, WL AF Zhang, Shuhua Liu, Weijun Wang, Cheng Zhu, Chenhui Yang, Siyuan Guo, Minghua Qiao, Ruimin Stewart, Polite Zhang, Hongmei Gu, Xiaodan Hexemer, Alexander Wang, Yayu Yang, Wanli TI Improving the NOx decomposition and storage activity through co-incorporating ammonium and copper ions into Mg/Al hydrotalcites SO RSC ADVANCES LA English DT Article ID SIMULTANEOUS CATALYTIC REMOVAL; OXYGEN REDUCTION; MIXED OXIDES; CATHODE AB We report a 40% and 70% improvement of NOx decomposition and storage rate based on synthetic Mg/Al/ Cu/NH4+ hydrotalcites (HT), compared with Mg/Al/NH3 and Mg/Al/Cu HTs. TGA and DTG show that ammonium has been released from HT below 160 degrees C. A combined characterization through WAXS (Wide-Angle X-ray Scattering), SEM, sXAS (soft X-ray Absorption Spectroscopy), CHNS elemental analysis and N-2 absorption and desorption reveals the structural and physical properties of this co-incorporated system. While Mg/Al/Cu/NH4+ HT retains the typical structure of hydrotalcite-like compounds, its crystallinity weakened. WAXS shows that the layer-layer spacing of Mg/Al/Cu and Mg/Al/Cu/NH4+ HTs decreases due to the Jahn-Teller effect. The particle size of Mg/Al/Cu/NH4+ decreases about 10 nm compared with that of Mg/Al/Cu HT. sXAS and CHNS elemental analysis reveal that ammonium was successfully introduced into Mg/Al/Cu/NH4+ HT by analyzing the N-K edge and CHN content, but not into HT without Cu2+, indicating the importance of the co-incorporation of ammonium and Cu2+. Additionally, the test of NOx decomposition and storage activity revealed that the introduction of ammonium into the system should be responsible for the performance improvement. C1 [Zhang, Shuhua; Yang, Siyuan; Zhang, Hongmei] Shanghai Univ Engn Sci, Coll Chem & Chem Engn, Shanghai 201620, Peoples R China. [Liu, Weijun] Shanghai Univ Engn Sci, Coll Mech Engn, Shanghai 201620, Peoples R China. [Wang, Cheng; Zhu, Chenhui; Guo, Minghua; Qiao, Ruimin; Stewart, Polite; Gu, Xiaodan; Hexemer, Alexander; Yang, Wanli] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Guo, Minghua; Wang, Yayu] Tsinghua Univ, Dept Phys, State Key Lab Low Dimens Quantum Phys, Beijing 100084, Peoples R China. [Zhang, Shuhua] Stanford Univ, Dept Chem Engn, Menlo Pk, CA 94025 USA. RP Zhang, SH (reprint author), Shanghai Univ Engn Sci, Coll Chem & Chem Engn, Shanghai 201620, Peoples R China.; Zhang, SH (reprint author), Stanford Univ, Dept Chem Engn, Menlo Pk, CA 94025 USA. EM zsh_7474@126.com RI Yang, Wanli/D-7183-2011; Qiao, Ruimin/E-9023-2013 OI Yang, Wanli/0000-0003-0666-8063; FU Shanghai municipal education commission [nhky-2012-05, B-8938-12-0406]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [De-AC02-05CH11231] FX We acknowledge the financial support received from Shanghai municipal education commission with "Twelfth Five" scientific connotation construction project (number: nhky-2012-05), foreign visiting scholar fellowship program (number: B-8938-12-0406). The author gratefully thanks beamline 7.3.3 and 8.0.1 at the Advanced Light Source of Lawrence Berkeley National Lab, supported by the Director of the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. De-AC02-05CH11231. NR 27 TC 1 Z9 1 U1 3 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 2016 VL 6 IS 51 BP 45127 EP 45134 DI 10.1039/c6ra06665h PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA DM1QA UT WOS:000376120100024 ER PT J AU Lorenzi, H Khan, A Behnke, MS Namasivayam, S Swapna, LS Hadjithomas, M Karamycheva, S Pinney, D Brunk, BP Ajioka, JW Ajzenberg, D Boothroyd, JC Boyle, JP Darde, ML Diaz-Miranda, MA Dubey, JP Fritz, HM Gennari, SM Gregory, BD Kim, K Saeij, JPJ Su, CL White, MW Zhu, XQ Howe, DK Rosenthal, BM Grigg, ME Parkinson, J Liu, L Kissinger, JC Roos, DS Sibley, LD AF Lorenzi, Hernan Khan, Asis Behnke, Michael S. Namasivayam, Sivaranjani Swapna, Lakshmipuram S. Hadjithomas, Michalis Karamycheva, Svetlana Pinney, Deborah Brunk, Brian P. Ajioka, James W. Ajzenberg, Daniel Boothroyd, John C. Boyle, Jon P. Darde, Marie L. Diaz-Miranda, Maria A. Dubey, Jitender P. Fritz, Heather M. Gennari, Solange M. Gregory, Brian D. Kim, Kami Saeij, Jeroen P. J. Su, Chunlei White, Michael W. Zhu, Xing-Quan Howe, Daniel K. Rosenthal, Benjamin M. Grigg, Michael E. Parkinson, John Liu, Liang Kissinger, Jessica C. Roos, David S. Sibley, L. David TI Local admixture of amplified and diversified secreted pathogenesis determinants shapes mosaic Toxoplasma gondii genomes SO NATURE COMMUNICATIONS LA English DT Article ID PLASMODIUM-FALCIPARUM; APICOMPLEXAN PARASITES; ORTHOLOG GROUPS; VIRULENCE; IDENTIFICATION; RECOMBINATION; LINEAGES; SEQUENCE; GENE; ORGANIZATION AB Toxoplasma gondii is among the most prevalent parasites worldwide, infecting many wild and domestic animals and causing zoonotic infections in humans. T. gondii differs substantially in its broad distribution from closely related parasites that typically have narrow, specialized host ranges. To elucidate the genetic basis for these differences, we compared the genomes of 62 globally distributed T. gondii isolates to several closely related coccidian parasites. Our findings reveal that tandem amplification and diversification of secretory pathogenesis determinants is the primary feature that distinguishes the closely related genomes of these biologically diverse parasites. We further show that the unusual population structure of T. gondii is characterized by clade-specific inheritance of large conserved haploblocks that are significantly enriched in tandemly clustered secretory pathogenesis determinants. The shared inheritance of these conserved haploblocks, which show a different ancestry than the genome as a whole, may thus influence transmission, host range and pathogenicity. C1 [Hadjithomas, Michalis; Karamycheva, Svetlana] J Craig Venter Inst, Dept Infect Dis, 9704 Med Ctr Dr, Rockville, MD 20850 USA. [Lorenzi, Hernan; Khan, Asis; Behnke, Michael S.; Sibley, L. David] Washington Univ, Sch Med, Dept Mol Microbiol, St Louis, MO 63130 USA. [Khan, Asis; Grigg, Michael E.] NIAID, Parasit Dis Lab, NIH, Bethesda, MD 20892 USA. [Behnke, Michael S.] Louisiana State Univ, Sch Vet Med, Pathobiol Sci, Baton Rouge, LA 70803 USA. [Namasivayam, Sivaranjani] Univ Georgia, Dept Genet, Athens, GA 30602 USA. [Namasivayam, Sivaranjani; Kissinger, Jessica C.] Univ Georgia, Ctr Trop & Emerging Global Dis, Athens, GA 30602 USA. [Swapna, Lakshmipuram S.; Parkinson, John] Hosp Sick Children, Program Mol Struct & Funct, Toronto, ON M5G 1L7, Canada. [Swapna, Lakshmipuram S.; Parkinson, John] Univ Toronto, Dept Biochem, Toronto, ON M5S 1A8, Canada. [Swapna, Lakshmipuram S.; Parkinson, John] Univ Toronto, Dept Mol Genet, Toronto, ON M5S 1A8, Canada. [Pinney, Deborah; Brunk, Brian P.; Diaz-Miranda, Maria A.; Gregory, Brian D.; Roos, David S.] Univ Penn, Dept Biol, Philadelphia, PA 19104 USA. [Ajioka, James W.] Univ Cambridge, Dept Pathol, Cambridge CB2 1QP, England. [Ajzenberg, Daniel; Darde, Marie L.] Univ Limoges, Biol Resource Ctr Toxoplasma, Trop Neuroepidemiol Inst Neuroepidemiol & Trop Ne, CHU Limoges,INSERM,UMR S 1094, F-87025 Limoges, France. [Boothroyd, John C.] Stanford Sch Med, Dept Microbiol & Immunol, Stanford, CA 94305 USA. [Boyle, Jon P.] Univ Pittsburgh, Dietrich Sch Arts & Sci, Dept Biol Sci, Pittsburgh, PA 15260 USA. [Dubey, Jitender P.; Rosenthal, Benjamin M.] ARS, Anim Parasit Dis Lab, Beltsville Agr Res Ctr, USDA, Beltsville, MD 20705 USA. [Fritz, Heather M.] Washington State Univ, Dept Vet Pathol & Microbiol, Coll Vet Med, Pullman, WA 99164 USA. [Gennari, Solange M.] Univ Sao Paulo, Fac Vet Med, Dept Prevent Vet Med & Anim Hlth, BR-05598270 Sao Paulo, Brazil. [Kim, Kami] Albert Einstein Coll Med, Dept Med, Bronx, NY 10461 USA. [Kim, Kami] Albert Einstein Coll Med, Dept Pathol, Bronx, NY 10461 USA. [Kim, Kami] Albert Einstein Coll Med, Dept Microbiol & Immunol, Bronx, NY 10461 USA. [Saeij, Jeroen P. J.] Univ Calif, Dept Pathol Microbiol & Immunol, David, CA 95616 USA. [Su, Chunlei] Univ Tennessee, Dept Microbiol, Knoxville, TN 37996 USA. [White, Michael W.] Univ S Florida, Florida Ctr Drug Discovery & Dev CDDI, Dept Mol Med, Tampa, FL 33612 USA. [White, Michael W.] Univ S Florida, Florida Ctr Drug Discovery & Dev CDDI, Dept Global Hlth, Tampa, FL 33612 USA. [Zhu, Xing-Quan] Chinese Acad Agr Sci, Lanzhou Vet Res Inst, State Key Lab Vet Etiol Biol, Key Lab Vet Parasitol Gansu Prov, Lanzhou 730046, Gansu, Peoples R China. [Howe, Daniel K.] Univ Kentucky, Dept Vet Sci, Lexington, KY 40546 USA. [Liu, Liang] Univ Georgia, Dept Stat, Athens, GA 30602 USA. [Liu, Liang; Kissinger, Jessica C.] Univ Georgia, Inst Bioinformat, Athens, GA 30602 USA. [Hadjithomas, Michalis] DOE Joint Genome Inst, Prokaryot Super Program, Walnut Creek, CA 94598 USA. RP Lorenzi, H (reprint author), Washington Univ, Sch Med, Dept Mol Microbiol, St Louis, MO 63130 USA. EM hlorenzi@jcvi.org; sibley@wustl.edu RI Behnke, Michael/R-8839-2016; OI Behnke, Michael/0000-0002-4668-8109; Saeij, Jeroen/0000-0003-0289-7109; Diaz-Miranda, Maria Alejandra/0000-0002-6062-8049; Rosenthal, Benjamin/0000-0002-0224-3773; Kissinger, Jessica/0000-0002-6413-1101; Kim, Kami/0000-0003-3384-152X FU National Institute of Allergy and Infectious Diseases (NIAID), National Institutes of Health (NIH), Department of Health and Human Services [HHSN272200900007C]; NIH [AI059176, AI036629]; Canadian Institutes for Health Research [MOP 84556]; Intramural Research Program of NIAID at the NIH; NIAID, NIH; Department of Health and Human Services [HHSN272201400030C] FX Sequencing, assembly and annotation for the Tg and Hh genomes reported here were supported by the National Institute of Allergy and Infectious Diseases (NIAID), National Institutes of Health (NIH), Department of Health and Human Services under contract number HHSN272200900007C. Additional analyses were provided by community-based efforts and included support from NIH grants AI059176 and AI036629 (L.D.S.) and the Canadian Institutes for Health Research grant MOP 84556 (J.P.). Data for the Sn annotation was generously provided by M.E.G. and J.P. prior to publication and was supported by the Intramural Research Program of NIAID at the NIH (M.E.G.). Additional computing resources were provided by the SciNet HPC Consortium. We acknowledge ToxoDB (http://toxodb.org/) for providing a publically available repository for all genomic data described here and for assistance in coordinating this study. OrthoMCL and ToxoDB are supported in part with funds from the NIAID, NIH, and Department of Health and Human Services under contract HHSN272201400030C (D.S.R. & J.C.K.). NR 67 TC 12 Z9 12 U1 2 U2 5 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD JAN PY 2016 VL 7 AR 10147 DI 10.1038/ncomms10147 PG 13 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA DC2AL UT WOS:000369019500002 PM 26738725 ER PT J AU Newman, S Xu, XM Gurney, KR Hsu, YK Li, KF Jiang, X Keeling, R Feng, S O'Keefe, D Patarasuk, R Wong, KW Rao, P Fischer, ML Yung, YL AF Newman, Sally Xu, Xiaomei Gurney, Kevin R. Hsu, Ying Kuang Li, King Fai Jiang, Xun Keeling, Ralph Feng, Sha O'Keefe, Darragh Patarasuk, Risa Wong, Kam Weng Rao, Preeti Fischer, Marc L. Yung, Yuk L. TI Toward consistency between trends in bottom-up CO2 emissions and top-down atmospheric measurements in the Los Angeles megacity SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID FOSSIL-FUEL CO2; AIR-POLLUTANT TRANSPORT; CARBON-DIOXIDE; COASTAL ENVIRONMENT; ISOTOPIC ABUNDANCES; URBAN ATMOSPHERE; CALIFORNIA; (CO2)-C-14; SCALE; QUANTIFICATION AB Large urban emissions of greenhouse gases result in large atmospheric enhancements relative to background that are easily measured. Using CO2 mole fractions and delta C-14 and delta C-13 values of CO2 in the Los Angeles megacity observed in inland Pasadena (2006-2013) and coastal Palos Verdes peninsula (autumn 2009-2013), we have determined time series for CO2 contributions from fossil fuel combustion (C-ff) for both sites and broken those down into contributions from petroleum and/or gasoline and natural gas burning for Pasadena. We find a 10 % reduction in Pasadena C-ff during the Great Recession of 2008-2010, which is consistent with the bottom-up inventory determined by the California Air Resources Board. The isotopic variations and total atmospheric CO2 from our observations are used to infer seasonality of natural gas and petroleum combustion. The trend of CO2 contributions to the atmosphere from natural gas combustion is out of phase with the seasonal cycle of total natural gas combustion seasonal patterns in bottom-up inventories but is consistent with the seasonality of natural gas usage by the area's electricity generating power plants. For petroleum, the inferred seasonality of CO2 contributions from burning petroleum is delayed by several months relative to usage indicated by statewide gasoline taxes. Using the high-resolution Hestia-LA data product to compare C-ff from parts of the basin sampled by winds at different times of year, we find that variations in observed fossil fuel CO2 reflect seasonal variations in wind direction. The seasonality of the local CO2 excess from fossil fuel combustion along the coast, on Palos Verdes peninsula, is higher in autumn and winter than spring and summer, almost completely out of phase with that from Pasadena, also because of the annual variations of winds in the region. Variations in fossil fuel CO2 signals are consistent with sampling the bottom-up Hestia-LA fossil CO2 emissions product for sub-city source regions in the LA megacity domain when wind directions are considered. C1 [Newman, Sally; Yung, Yuk L.] CALTECH, Dept Geol & Planetary Sci, Pasadena, CA 91125 USA. [Xu, Xiaomei] Univ Calif Irvine, Dept Earth Syst Sci, Irvine, CA 92697 USA. [Gurney, Kevin R.; O'Keefe, Darragh; Patarasuk, Risa] Arizona State Univ, Sch Life Sci, Tempe, AZ 85287 USA. [Hsu, Ying Kuang] Air Resources Board, Monitoring & Lab Div, Sacramento, CA 95811 USA. [Li, King Fai] Univ Washington, Dept Appl Math, Seattle, WA 98195 USA. [Jiang, Xun] Univ Houston, Dept Earth & Atmospher Sci, Houston, TX 77004 USA. [Keeling, Ralph] Univ Calif San Diego, Scripps Inst Oceanog, La Jolla, CA 92037 USA. [Feng, Sha; Wong, Kam Weng; Rao, Preeti] CALTECH, Jet Prop Lab, Earth Atmospher Sci, 4800 Oak Grove Dr, Pasadena, CA 91109 USA. [Fischer, Marc L.] EO Lawrence Berkeley Natl Lab, Environm Energy Area, Berkeley, CA 94720 USA. [Feng, Sha] Penn State Univ, Dept Meteorol, 503 Walker Bldg, University Pk, PA 16802 USA. RP Newman, S (reprint author), CALTECH, Dept Geol & Planetary Sci, Pasadena, CA 91125 USA. EM sally@gps.caltech.edu FU W. M. Keck Carbon Cycle Facility at UCI; Keck Institute for Space Studies; NASA [NNX13AC04G, NNX13AK34G]; California Air Resources Board [13-329] FX This work would not have been possible without support from the W. M. Keck Carbon Cycle Facility at UCI. We specifically thank J. Southon for his help with sample analysis. We acknowledge funding from the Keck Institute for Space Studies, NASA Grant NNX13AC04G, and NASA Grant NNX13AK34G. We also acknowledge funding from the California Air Resources Board Contract #13-329. The statements and conclusions in this report are those of the Contract and not necessarily those of the California Air Resources Board. The mention of commercial products, their source, or their use in connection with materials reported herein is not to be construed as actual or implied endorsement of such products. The authors gratefully acknowledge the NOAA Air Resources Laboratory (ARL) for providing the HYSPLIT transport and dispersion model used in this publication. We thank N. C. Shu for hosting the site on the Palos Verdes peninsula. NR 59 TC 4 Z9 4 U1 3 U2 15 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2016 VL 16 IS 6 BP 3843 EP 3863 PG 21 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DK1VG UT WOS:000374702300009 ER PT J AU Alves, EG Jardine, K Tota, J Jardine, A Yanez-Serrano, AM Karl, T Tavares, J Nelson, B Gu, DS Stavrakou, T Martin, S Artaxo, P Manzi, A Guenther, A AF Alves, Eliane G. Jardine, Kolby Tota, Julio Jardine, Angela Yanez-Serrano, Ana Maria Karl, Thomas Tavares, Julia Nelson, Bruce Gu, Dasa Stavrakou, Trissevgeni Martin, Scot Artaxo, Paulo Manzi, Antonio Guenther, Alex TI Seasonality of isoprenoid emissions from a primary rainforest in central Amazonia SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID VOLATILE ORGANIC-COMPOUNDS; METHYL VINYL KETONE; HYDROCARBON EMISSIONS; LEAF-AREA; NONMETHANE HYDROCARBONS; TERRESTRIAL ECOSYSTEMS; MONOTERPENE FLUXES; BIOGENIC EMISSIONS; MASS-SPECTROMETRY; TROPICAL FOREST AB Tropical rainforests are an important source of isoprenoid and other volatile organic compound (VOC) emissions to the atmosphere. The seasonal variation of these compounds is however still poorly understood. In this study, vertical profiles of mixing ratios of isoprene, total monoterpenes and total sesquiterpenes, were measured within and above the canopy, in a primary rainforest in central Amazonia, using a proton transfer reaction - mass spectrometer (PTR-MS). Fluxes of these compounds from the canopy into the atmosphere were estimated from PTR-MS measurements by using an inverse Lagrangian transport model. Measurements were carried out continuously from September 2010 to January 2011, encompassing the dry and wet seasons. Mixing ratios were higher during the dry (isoprene - 2.68 +/- 0.9 ppbv, total monoterpenes - 0.67 +/- 0.3 ppbv; total sesquiterpenes - 0.09 +/- 0.07 ppbv) than the wet season (isoprene - 1.66 +/- 0.9 ppbv, total monoterpenes - 0.47 +/- 0.2 ppbv; total sesquiterpenes - 0.03 +/- 0.02 ppbv) for all compounds. Ambient air temperature and photosynthetically active radiation (PAR) behaved similarly. Daytime isoprene and total monoterpene mixing ratios were highest within the canopy, rather than near the ground or above the canopy. By comparison, daytime total sesquiterpene mixing ratios were highest near the ground. Daytime fluxes varied significantly between seasons for all compounds. The maximums for isoprene (2.53 +/- 0.5 A mu mol m(-2) h(-1)) and total monoterpenes (1.77 A +/- 0.05aEuro-A mu mol m(-2) h(-1)) were observed in the late dry season, whereas the maximum for total sesquiterpenes was found during the dry-to-wet transition season (0.77 A +/- 0.1aEuro-A mu mol m(-2) h(-1)). These flux estimates suggest that the canopy is the main source of isoprenoids emitted into the atmosphere for all seasons. However, uncertainties in turbulence parameterization near the ground could affect estimates of fluxes that come from the ground. Leaf phenology seemed to be an important driver of seasonal variation of isoprenoid emissions. Although remote sensing observations of changes in leaf area index were used to estimate leaf phenology, MEGAN 2.1 did not fully capture the behavior of seasonal emissions observed in this study. This could be a result of very local effects on the observed emissions, but also suggest that other parameters need to be better determined in biogenic volatile organic compound (BVOC) models. Our results support established findings that seasonality of isoprenoids are driven by seasonal changes in light, temperature and leaf phenology. However, they suggest that leaf phenology and its role on isoprenoid production and emission from tropical plant species needs to be better understood in order to develop mechanistic explanations for seasonal variation in emissions. This also may reduce the uncertainties of model estimates associated with the responses to environmental factors. Therefore, this study strongly encourages long-term measurements of isoprenoid emissions, environmental factors and leaf phenology from leaf to ecosystem scale, with the purpose of improving BVOC model approaches that can characterize seasonality of isoprenoid emissions from tropical rainforests. C1 [Alves, Eliane G.; Jardine, Angela; Yanez-Serrano, Ana Maria; Manzi, Antonio] Natl Inst Amazonian Res INPA, Climate & Environm Dept, Av Andre Araujo 2936, BR-69067375 Manaus, Amazonas, Brazil. [Alves, Eliane G.; Jardine, Angela; Yanez-Serrano, Ana Maria; Manzi, Antonio] State Univ Amazonas UEA, Av Andre Araujo 2936, BR-69067375 Manaus, Amazonas, Brazil. [Jardine, Kolby] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Climate Sci Dept, One Cyclotron Rd,Bldg 64-241, Berkeley, CA 94720 USA. [Tota, Julio] Fed Univ West Para UFOPA, Inst Engn & Geosci, Rua Vera Paz S-N, BR-68035110 Santarem, PA, Brazil. [Yanez-Serrano, Ana Maria] Max Planck Inst Chem, Biogeochem Dept, POB 3060, D-55128 Mainz, Germany. [Karl, Thomas] Univ Innsbruck, Inst Meteorol & Geophys, Innrain 52, A-6020 Innsbruck, Austria. [Tavares, Julia; Nelson, Bruce] Natl Inst Amazonian Res INPA, Dept Ecol, Av Andre Araujo 2936, BR-69067375 Manaus, Amazonas, Brazil. [Gu, Dasa; Guenther, Alex] Univ Calif Irvine, Dept Earth Syst Sci, Irvine, CA USA. [Stavrakou, Trissevgeni] Belgian Inst Space Aeron, Ave Circulaire 3, B-1180 Brussels, Belgium. [Martin, Scot] Harvard Univ, Dept Earth & Planetary Sci, Sch Engn & Appl Sci, 29 Oxford St, Cambridge, MA 02138 USA. [Artaxo, Paulo] Univ Sao Paulo, Inst Phys, Rua Matao,Travessa R,187 Cidade Univ, BR-05508900 Sao Paulo, SP, Brazil. [Manzi, Antonio] Ctr Weather Forecasting & Climate Studies, Natl Inst Spatial Res, Rod Presidente Dutra,Km 40, Cachoeira Paulista, SP, Brazil. RP Alves, EG (reprint author), Natl Inst Amazonian Res INPA, Climate & Environm Dept, Av Andre Araujo 2936, BR-69067375 Manaus, Amazonas, Brazil.; Alves, EG (reprint author), State Univ Amazonas UEA, Av Andre Araujo 2936, BR-69067375 Manaus, Amazonas, Brazil. EM elianegomes.alves@gmail.com RI Karl, Thomas/D-1891-2009; Gu, Dasa/I-1005-2014; Artaxo, Paulo/E-8874-2010; Jardine, Kolby/N-2802-2013 OI Karl, Thomas/0000-0003-2869-9426; Gu, Dasa/0000-0002-5663-1675; Artaxo, Paulo/0000-0001-7754-3036; Jardine, Kolby/0000-0001-8491-9310 FU CNPq (Brazilian government); Philecology Foundation of Fort Worth, Texas; National Science Foundation [0730305, CHE 0216226]; Office of Biological and Environmental Research of the U.S. Department of Energy [DE-AC02-05CH11231]; Large Biosphere-Atmosphere (LBA) as a part of the Green Ocean Amazon (GoAmazon) project in Manaus, Brazil [2014/5]; European Space Agency [4000104001/11/I-NB] FX This work was performed at the National Institute for Amazonian Research and at the State University of Amazonas with funding provided by the CNPq (fellowship provided to E. Alves by the Brazilian government), and financial support for field work was provided by the Philecology Foundation of Fort Worth, Texas, and the National Science Foundation through the AMAZON-PIRE (Partnerships for International Research and Education) award (0730305) and instrumentation support (CHE 0216226). We also thank Scott Saleska for supporting this long field campaign. This research was also supported by the Office of Biological and Environmental Research of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 as part of their Terrestrial Ecosystem Science Program. The authors would like to acknowledge the advice and support from the Large Biosphere-Atmosphere (LBA) as a part of the Green Ocean Amazon (GoAmazon) 2014/5 project in Manaus, Brazil. T. Stavrakou was supported by the GlobEmission project (No 4000104001/11/I-NB) of the European Space Agency. NR 100 TC 5 Z9 5 U1 7 U2 18 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2016 VL 16 IS 6 BP 3903 EP 3925 PG 23 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DK1VG UT WOS:000374702300012 ER PT J AU Chansoria, M AF Chansoria, Monika TI To ban or regulate autonomous weapons An Indian response SO BULLETIN OF THE ATOMIC SCIENTISTS LA English DT Article DE Artificial intelligence; autonomous weapons; autonomous weapons ban; autonomous weapons regulation; civilian safety; conflict; India; non-state actors; terrorism; warfare C1 [Chansoria, Monika] Ctr Land Warfare Studies, New Delhi, India. [Chansoria, Monika] Jawaharlal Nehru Univ, Sch Int Studiesvi, New Delhi 110067, India. [Chansoria, Monika] Sandia Natl Labs, Livermore, CA 94550 USA. [Chansoria, Monika] Hokkaido Univ, Sapporo, Hokkaido 060, Japan. RP Chansoria, M (reprint author), Ctr Land Warfare Studies, New Delhi, India.; Chansoria, M (reprint author), Jawaharlal Nehru Univ, Sch Int Studiesvi, New Delhi 110067, India.; Chansoria, M (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA.; Chansoria, M (reprint author), Hokkaido Univ, Sapporo, Hokkaido 060, Japan. EM cedex@live.com NR 6 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 0096-3402 EI 1938-3282 J9 B ATOM SCI JI Bull. Atom. Scient. PY 2016 VL 72 IS 2 SI SI BP 120 EP 121 DI 10.1080/00963402.2016.1145917 PG 2 WC International Relations; Social Issues SC International Relations; Social Issues GA DL8GU UT WOS:000375880000011 ER PT J AU Geng, Y Shan, WP Xiong, SC Liao, Y Yang, SJ Liu, FD AF Geng, Yang Shan, Wenpo Xiong, Shangchao Liao, Yong Yang, Shijian Liu, Fudong TI Effect of CeO2 for a high-efficiency CeO2/WO3-TiO2 catalyst on N2O formation in NH3-SCR: a kinetic study SO CATALYSIS SCIENCE & TECHNOLOGY LA English DT Article ID MIXED-OXIDE CATALYST; OF-THE-ART; LOW-TEMPERATURE; NO REDUCTION; NITRIC-OXIDE; SUPERIOR CATALYST; NH3; AMMONIA; MECHANISM; MNOX/TIO2 AB In this study, we investigated the effects of CeO2 for a high-efficiency CeO2/WO3-TiO2 catalyst on N2O formation in NH3-SCR reaction using a kinetic method. The results demonstrated that CeO2 is very effective for enhancing the SCR (4NH(3) + 4NO + O-2 -> 4N(2) + 6H(2)O) reaction rate and thus suppressing the NSCR reaction (4NH(3) + 4NO + 3O(2) -> 4N(2)O + 6H(2)O) due to the competition between these two reactions. Therefore, N2O formation under SCR reaction conditions could be remarkably inhibited with the addition of CeO2 to the catalyst. On the other hand, CeO2 can also enhance the C-O reaction (4NH(3) + 5O(2) -> 4NO + 6H(2)O) over the catalyst, so N2O formation under NH3 oxidation conditions was promoted due to the lack of SCR reaction. In addition, we also found another interesting phenomenon wherein N2O formation over WO3-TiO2 (without CeO2) decreased gradually at high temperature from 350 to 450 degrees C, while N2O formation over CeO2/WO3-TiO2 kept increasing with the reaction temperature, which was also associated with the promotional effect of CeO2 on SCR reaction and the competition between SCR and NSCR reactions. C1 [Geng, Yang; Shan, Wenpo; Xiong, Shangchao; Liao, Yong; Yang, Shijian] Nanjing Univ Sci & Technol, Sch Environm & Biol Engn, Nanjing 210094, Jiangsu, Peoples R China. [Liu, Fudong] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Shan, WP (reprint author), Nanjing Univ Sci & Technol, Sch Environm & Biol Engn, Nanjing 210094, Jiangsu, Peoples R China. EM wenposhan@hotmail.com RI 南京理工大学, 环境与生物工程学院/N-7361-2016 FU National Natural Science Foundation of China [51308296]; Qing Lan Project of Jiangsu Province, China; Fundamental Research Funds for the Central Universities [30920140111012] FX The authors gratefully acknowledge the financial support from the National Natural Science Foundation of China (51308296), the Qing Lan Project of Jiangsu Province, China, and the Fundamental Research Funds for the Central Universities (30920140111012). NR 37 TC 2 Z9 2 U1 14 U2 30 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2044-4753 EI 2044-4761 J9 CATAL SCI TECHNOL JI Catal. Sci. Technol. PY 2016 VL 6 IS 9 BP 3149 EP 3155 DI 10.1039/c5cy01968k PG 7 WC Chemistry, Physical SC Chemistry GA DL3PL UT WOS:000375545600031 ER PT J AU Tian, J Chen, L Zhang, DW Liu, Y Li, ZT AF Tian, Jia Chen, Lan Zhang, Dan-Wei Liu, Yi Li, Zhan-Ting TI Supramolecular organic frameworks: engineering periodicity in water through host-guest chemistry SO CHEMICAL COMMUNICATIONS LA English DT Article ID RADICAL-CATION DIMERIZATION; PI-CONJUGATED SYSTEMS; MOLECULAR RECOGNITION; 2-DIMENSIONAL POLYMER; BUILDING-BLOCKS; HYDROGEN-BONDS; CRYSTALS; DESIGN; CUCURBITURIL; DERIVATIVES AB The development of homogeneous, water-soluble periodic self-assembled structures comprise repeating units that produce porosity in two-dimensional (2D) or three-dimensional (3D) spaces has become a topic of growing interest in the field of supramolecular chemistry. Such novel self-assembled entities, known as supramolecular organic frameworks (SOFs), are the result of programmed host-guest interactions, which allows for the thermodynamically controlled generation of monolayer sheets or a diamondoid architecture with regular internal cavities or pores under mild conditions. This feature article aims at propagating the conceptually novel SOFs as a new entry into conventional supramolecular polymers. In the first section, we will describe the background of porous solid frameworks and supramolecular polymers. We then introduce the self-assembling behaviour of several multitopic flexible molecules, which is closely related to the design of periodic SOFs from rigid multitopic building blocks. This is followed by a brief discussion of cucurbit[8]uril (CB[8])-encapsulation-enhanced aromatic stacking in water. The three-component host-guest pattern based on this stacking motif has been utilized to drive the formation of most of the new SOFs. In the following two sections, we will highlight the main advances in the construction of 2D and 3D SOFs and the related functional aspects. Finally, we will offer our opinions on future directions for both structures and functions. We hope that this article will trigger the interest of researchers in the field of chemistry, physics, biology and materials science, which should help accelerate the applications of this new family of soft self-assembled organic frameworks. C1 [Tian, Jia; Chen, Lan; Zhang, Dan-Wei; Li, Zhan-Ting] Fudan Univ, Dept Chem, Collaborat Innovat Ctr Chem Energy Mat iChEM, 220 Handan Rd, Shanghai 200433, Peoples R China. [Liu, Yi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. RP Li, ZT (reprint author), Fudan Univ, Dept Chem, Collaborat Innovat Ctr Chem Energy Mat iChEM, 220 Handan Rd, Shanghai 200433, Peoples R China.; Liu, Y (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. EM yliu@lbl.gov; ztli@fudan.edu.cn RI Liu, yi/A-3384-2008 OI Liu, yi/0000-0002-3954-6102 FU Ministry of Science and Technology of China [2013CB834501]; Ministry of Education of China Research Fund for the Doctoral Program; Science and Technology Commission of Shanghai Municipality [13M1400200]; National Natural Science Foundation of China [21432004, 21529201, 91527301]; Molecular Foundry, Lawrence Berkeley National Laboratory - Office of Science, Office of Basic Energy Sciences, Scientific User Facilities Division, of the U.S. Department of Energy [DE-AC02-05CH11231] FX ZTL thanks the Ministry of Science and Technology of China (2013CB834501), Ministry of Education of China Research Fund for the Doctoral Program, Science and Technology Commission of Shanghai Municipality (13M1400200), and the National Natural Science Foundation of China (21432004, 21529201, 91527301) of China for financial support. Shanghai Synchrotron Radiation Facility provided BL16B beamline for collecting the synchrotron X-ray scattering and diffraction data, which is also appreciated. YL is grateful for the support from the Molecular Foundry, Lawrence Berkeley National Laboratory, 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 109 TC 8 Z9 11 U1 32 U2 72 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 2016 VL 52 IS 38 BP 6351 EP 6362 DI 10.1039/c6cc02331b PG 12 WC Chemistry, Multidisciplinary SC Chemistry GA DL4RE UT WOS:000375624100001 PM 27094341 ER PT J AU Gittleson, FS Ryu, WH Schwab, M Tong, X Taylor, AD AF Gittleson, Forrest S. Ryu, Won-Hee Schwab, Mark Tong, Xiao Taylor, Andre D. TI Pt and Pd catalyzed oxidation of Li2O2 and DMSO during Li-O-2 battery charging SO CHEMICAL COMMUNICATIONS LA English DT Article ID LITHIUM-OXYGEN BATTERIES; LI-AIR BATTERIES; DIMETHYL-SULFOXIDE; IONIC LIQUID; NONAQUEOUS ELECTROLYTE; REDUCTION REACTION; CARBON CATHODE; STABILITY; ELECTROCATALYSTS; SUPEROXIDE AB Rechargeable Li-O-2 and Li-air batteries require electrode and electrolyte materials that synergistically promote long-term cell operation. In this study, we investigate the role of noble metals Pt and Pd as catalysts in the Li-O-2 oxidation process and their compatibility with dimethyl sulfoxide (DMSO) based electrolytes. We identify a basis for low potential Li2O2 evolution followed by oxidative decomposition of the electrolyte to form carbonate side products. C1 [Gittleson, Forrest S.; Ryu, Won-Hee; Schwab, Mark; Taylor, Andre D.] Yale Univ, Dept Chem & Environm Engn, New Haven, CT 06511 USA. [Gittleson, Forrest S.] Sandia Natl Labs, Livermore, CA 94550 USA. [Ryu, Won-Hee] Sookmyung Womens Univ, Dept Chem & Biol Engn, Seoul, South Korea. [Tong, Xiao] Assoc Univ Inc, Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Taylor, AD (reprint author), Yale Univ, Dept Chem & Environm Engn, New Haven, CT 06511 USA. EM andre.taylor@yale.edu OI gittleson, forrest/0000-0003-0360-8348 FU National Science Foundation [NSF-CBET-0954985 PECASE]; Teracon Corp.; NatureNet Program of the Nature Conservancy; U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Support for this work was provided by the National Science Foundation NSF-CBET-0954985 PECASE Award, Teracon Corp., and the NatureNet Program of the Nature Conservancy. The Yale Institute for Nanoscience and Quantum Engineering (YINQE) and NSF MRSEC DMR 1119826 (CRISP) provided facility support. Research was carried out in part at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract DE-AC02-98CH10886. 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 50 TC 3 Z9 3 U1 18 U2 61 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 2016 VL 52 IS 39 BP 6605 EP 6608 DI 10.1039/c6cc01778a PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA DL4RN UT WOS:000375625000025 PM 27111589 ER PT J AU Kempe, MD Miller, DC Wohlgemuth, JH Kurtz, SR Moseley, JM Nobles, DL Stika, KM Brun, Y Samuels, SL Shah, Q Tamizhmani, G Sakurai, K Inoue, M Doi, T Masuda, A Vanderpan, CE AF Kempe, Michael D. Miller, David C. Wohlgemuth, John H. Kurtz, Sarah R. Moseley, John M. Nobles, Dylan L. Stika, Katherine M. Brun, Yefim Samuels, Sam L. Shah, Qurat (Annie) Tamizhmani, Govindasamy Sakurai, Keiichiro Inoue, Masanao Doi, Takuya Masuda, Atsushi Vanderpan, Crystal E. TI Multi angle laser light scattering evaluation of field exposed thermoplastic photovoltaic encapsulant materials SO ENERGY SCIENCE & ENGINEERING LA English DT Article DE Adhesives; creep; EVA encapsulant; polymer; qualification standards; thermoplastic ID MODULES; DEGRADATION; COPOLYMERS; TESTS AB As creep of polymeric materials is potentially a safety concern for photovoltaic modules, the potential for module creep has become a significant topic of discussion in the development of IEC 61730 and IEC 61215. To investigate the possibility of creep, modules were constructed, using several thermoplastic encapsulant materials, into thin-film mock modules and deployed in Mesa, Arizona. The materials examined included poly(ethylene)-co-vinyl acetate (EVA, including formulations both cross-linked and with no curing agent), polyethylene/polyoctene copolymer (PO), poly(dimethylsiloxane) (PDMS), polyvinyl butyral (PVB), and thermoplastic polyurethane (TPU). The absence of creep in this experiment is attributable to several factors of which the most notable one was the unexpected cross-linking of an EVA formulation without a cross-linking agent. It was also found that some materials experienced both chain scission and cross-linking reactions, sometimes with a significant dependence on location within a module. The TPU and EVA samples were found to degrade with cross-linking reactions dominating over chain scission. In contrast, the PO materials degraded with chain scission dominating over cross-linking reactions. Although we found no significant indications that viscous creep is likely to occur in fielded modules capable of passing the qualification tests, we note that one should consider how a polymer degrades, chain scission or cross-linking, in assessing the suitability of a thermoplastic polymer in terrestrial photovoltaic applications. C1 [Kempe, Michael D.; Miller, David C.; Wohlgemuth, John H.; Kurtz, Sarah R.; Moseley, John M.; Nobles, Dylan L.] Natl Renewable Energy Lab, 1617 Cole Blvd, Golden, CO 80401 USA. [Stika, Katherine M.; Brun, Yefim; Samuels, Sam L.] DuPont Co Inc, 200 Powder Mill Rd, Wilmington, DE 19803 USA. [Shah, Qurat (Annie); Tamizhmani, Govindasamy] Arizona State Univ, Polytech Campus,7349 East Unity Ave, Mesa, AZ USA. [Sakurai, Keiichiro; Inoue, Masanao; Doi, Takuya; Masuda, Atsushi] Natl Inst Adv Ind Sci & Technol, 1-1-1 Umezono, Tsukuba, Ibaraki 3058568, Japan. [Vanderpan, Crystal E.] Underwriters Labs, 455 East Trimble Rd, San Jose, CA USA. RP Kempe, MD (reprint author), Natl Renewable Energy Lab, 1617 Cole Blvd, Golden, CO 80401 USA. EM michael.kempe@nrel.gov FU U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX This work was supported by the U.S. Department of Energy under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. NR 27 TC 0 Z9 0 U1 1 U2 1 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 2050-0505 J9 ENERGY SCI ENG JI Energy Sci. Eng. PD JAN PY 2016 VL 4 IS 1 BP 40 EP 51 DI 10.1002/ese3.106 PG 12 WC Energy & Fuels SC Energy & Fuels GA DJ8DA UT WOS:000374441500005 ER PT J AU Hopkinson, L Mack, B Streets, DA AF Hopkinson, Leslie Mack, Ben Streets, D. Aaron TI Initial study of potential surface water quality impacts of horizontal drilling in the Marcellus shale SO ENERGY SOURCES PART A-RECOVERY UTILIZATION AND ENVIRONMENTAL EFFECTS LA English DT Article DE Horizontal drilling; Marcellus shale; natural gas; surface water; watershed AB This research assessed impacts of drilling for gas in the Marcellus shale by monitoring water quality. Both a stream with an active drilling operation and a reference stream were monitored. Differences at the active reach were detected in turbidity, pH, conductivity, total dissolved solids, Sr, Ca, Cl, Na, Mg, alkalinity, and SO4. Differences were largely attributed to an expanded roadway, and the ranges of most measured parameters were within range of water quality criteria for West Virginia. C1 [Hopkinson, Leslie; Streets, D. Aaron] W Virginia Univ, Civil & Environm Engn, POB 6103, Morgantown, WV 26506 USA. [Hopkinson, Leslie; Streets, D. Aaron] Natl Energy Technol Lab, Pittsburgh, PA USA. [Mack, Ben] W Virginia Univ, West Virginia Water Res Inst, Morgantown, WV 26506 USA. RP Hopkinson, L (reprint author), W Virginia Univ, Civil & Environm Engn, POB 6103, Morgantown, WV 26506 USA. EM Leslie.Hopkinson@mail.wvu.edu FU Department of Energy, National Energy Technology Laboratory, an agency of the United States Government through URS Energy & Construction, Inc. FX This project was funded by the Department of Energy, National Energy Technology Laboratory, an agency of the United States Government, through a support contract with URS Energy & Construction, Inc. NR 12 TC 0 Z9 0 U1 1 U2 3 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 1556-7036 EI 1556-7230 J9 ENERG SOURCE PART A JI Energy Sources Part A-Recovery Util. Environ. Eff. PY 2016 VL 38 IS 5 BP 652 EP 660 DI 10.1080/15567036.2013.813990 PG 9 WC Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DJ5EZ UT WOS:000374230900006 ER PT J AU Gang, O AF Gang, Oleg TI Nanoparticle assembly: from fundamentals to applications: concluding remarks SO FARADAY DISCUSSIONS LA English DT Article ID DNA; SUPERLATTICES; TRANSFORMATIONS AB Nanoparticles, due to their broadly tunable functions, are major building blocks for generating new materials. However, building such materials for practical applications by self-assembly is quite challenging. Following the Faraday Discussion on "Nanoparticle Assembly: from Fundamentals to Applications" we discuss here the current trends in the field of self-assembly, including: understanding the unique interplay of molecular and nanoscale effects, a development of novel approaches for the creation of targeted nanoparticle architectures, advances in controlling dynamic behavior of systems and enabling new functions through specifically formed structures. C1 [Gang, Oleg] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11733 USA. RP Gang, O (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11733 USA. EM ogang@bnl.gov FU U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0012704] FX Research, carried out at the Center for Functional Nanomaterials, Brookhaven National Laboratory, is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-SC0012704. NR 36 TC 0 Z9 0 U1 6 U2 9 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-6640 EI 1364-5498 J9 FARADAY DISCUSS JI Faraday Discuss. PY 2016 VL 186 BP 529 EP 537 DI 10.1039/c6fd90004f PG 9 WC Chemistry, Physical SC Chemistry GA DJ8CM UT WOS:000374440100032 PM 27046793 ER PT J AU Hammond, TM Eskandari, N Oishi, MMK AF Hammond, Tasha M. Eskandari, Neda Oishi, Meeko M. K. TI Observability of User-Interfaces for Hybrid LTI Systems Under Collaborative Control: Application to Aircraft Flight Management Systems SO IEEE TRANSACTIONS ON AUTOMATION SCIENCE AND ENGINEERING LA English DT Article DE Human-automation interaction; human-in-the-loop systems; hybrid systems; observability; user-interface ID HUMAN-AUTOMATION INTERACTION; SWITCHED LINEAR-SYSTEMS; FORMAL VERIFICATION; CONTINUOUS-TIME; DESIGN; MODEL AB We consider hybrid systems with LTI continuous dynamics under collaborative control, that is, for which some events and inputs are controlled solely by a human operator and other events and inputs are controlled by the automation. The user-interface is a device through which the output of the system can be observed, and inputs from the human can be initiated. We model the user as an observer with additional requirements beyond a standard (automated) observer. We state conditions for user-observability and user-predictability to evaluate whether a given user-interface provides the user with adequate information to complete a desired task. We apply these conditions to two examples in aircraft flight management systems. C1 [Hammond, Tasha M.; Oishi, Meeko M. K.] Univ New Mexico, Dept Elect & Comp Engn, Albuquerque, NM 87131 USA. [Hammond, Tasha M.] Los Alamos Natl Lab, Proc Automat & Control, POB 1663, Los Alamos, NM 87545 USA. [Eskandari, Neda] Univ British Columbia, Dept Elect & Comp Engn, Vancouver, BC V6T 1Z4, Canada. RP Oishi, MMK (reprint author), Univ New Mexico, Dept Elect & Comp Engn, Albuquerque, NM 87131 USA. EM oishi@unm.edu FU National Science Foundation [CMMI-1254990, CMMI-1335038] FX This work was supported by the National Science Foundation under Grant CMMI-1254990 and Grant CMMI-1335038. 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. NR 33 TC 0 Z9 0 U1 2 U2 4 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 2016 VL 13 IS 1 BP 78 EP 84 DI 10.1109/TASE.2015.2498704 PG 7 WC Automation & Control Systems SC Automation & Control Systems GA DJ8DS UT WOS:000374443300010 ER PT J AU Schwessinger, B Li, X Ellinghaus, TL Chan, LJG Wei, T Joe, A Thomas, N Pruitt, R Adams, PD Chern, MS Petzold, CJ Liu, CC Ronald, PC AF Schwessinger, Benjamin Li, Xiang Ellinghaus, Thomas L. Chan, Leanne Jade G. Wei, Tong Joe, Anna Thomas, Nicholas Pruitt, Rory Adams, Paul D. Chern, Maw Sheng Petzold, Christopher J. Liu, Chang C. Ronald, Pamela C. TI A second-generation expression system for tyrosine-sulfated proteins and its application in crop protection SO INTEGRATIVE BIOLOGY LA English DT Article ID EXPANDED GENETIC-CODE; ESCHERICHIA-COLI; SECONDARY STRUCTURE AB Posttranslational modification (PTM) of proteins and peptides is important for diverse biological processes in plants and animals. The paucity of heterologous expression systems for PTMs and the technical challenges associated with chemical synthesis of these modified proteins has limited detailed molecular characterization and therapeutic applications. Here we describe an optimized system for expression of tyrosine-sulfated proteins in Escherichia coli and its application in a bio-based crop protection strategy in rice. C1 [Schwessinger, Benjamin; Wei, Tong; Joe, Anna; Thomas, Nicholas; Pruitt, Rory; Chern, Maw Sheng; Ronald, Pamela C.] Univ Calif Davis, Dept Plant Pathol, Davis, CA 95616 USA. [Schwessinger, Benjamin; Wei, Tong; Joe, Anna; Thomas, Nicholas; Pruitt, Rory; Chern, Maw Sheng; Ronald, Pamela C.] Univ Calif Davis, Genome Ctr, Davis, CA 95616 USA. [Schwessinger, Benjamin; Ellinghaus, Thomas L.; Chan, Leanne Jade G.; Wei, Tong; Joe, Anna; Pruitt, Rory; Adams, Paul D.; Chern, Maw Sheng; Petzold, Christopher J.; Ronald, Pamela C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Berkeley, CA 94720 USA. [Schwessinger, Benjamin; Ellinghaus, Thomas L.; Chan, Leanne Jade G.; Wei, Tong; Joe, Anna; Pruitt, Rory; Adams, Paul D.; Chern, Maw Sheng; Petzold, Christopher J.; Ronald, Pamela C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Schwessinger, Benjamin] Australian Natl Univ, Res Sch Biol, GPO Box 4, Canberra, ACT 2601, Australia. [Li, Xiang; Liu, Chang C.] Univ Calif Irvine, Dept Biomed Engn, Irvine, CA 92697 USA. RP Ronald, PC (reprint author), Univ Calif Davis, Dept Plant Pathol, Davis, CA 95616 USA.; Ronald, PC (reprint author), Univ Calif Davis, Genome Ctr, Davis, CA 95616 USA.; Ronald, PC (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Berkeley, CA 94720 USA.; Ronald, PC (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA.; Liu, CC (reprint author), Univ Calif Irvine, Dept Biomed Engn, Irvine, CA 92697 USA. EM ccl@uci.edu; pcronald@ucdavis.edu OI Thomas, Nicholas/0000-0002-3241-975X FU NIH [GM59962]; UC Irvine; Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy [DE-AC02-05CH11231]; Human Frontiers Science Program long-term postdoctoral fellowship [LT000674/2012]; Discovery Early Career Award [DE150101897] FX The authors would like to thank Kelsey Wood for artistic assistance in the preparation of the visual abstract. Funded by NIH GM59962 to P. C. R. and start-up funds from UC Irvine to C. C. L. This work was also conducted in part by the Joint BioEnergy Institute and was supported by the Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy under contract no. DE-AC02-05CH11231. B. S. was supported by a Human Frontiers Science Program long-term postdoctoral fellowship (LT000674/2012) and a Discovery Early Career Award (DE150101897). NR 20 TC 1 Z9 1 U1 2 U2 4 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1757-9694 EI 1757-9708 J9 INTEGR BIOL-UK JI Integr. Biol. PY 2016 VL 8 IS 4 BP 542 EP 545 DI 10.1039/c5ib00232j PG 4 WC Cell Biology SC Cell Biology GA DJ8CZ UT WOS:000374441400014 PM 26611838 ER PT J AU Zakutayev, A AF Zakutayev, Andriy TI Design of nitride semiconductors for solar energy conversion SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Review ID VISIBLE-LIGHT-DRIVEN; P-TYPE GAN; DEFECT-TOLERANT SEMICONDUCTORS; N-TYPE GAN; TIN-NITRIDE; THIN-FILMS; PHOTOELECTROCHEMICAL PROPERTIES; HALIDE PEROVSKITES; AQUEOUS WATER; METAL-NITRIDE AB Nitride semiconductors are a promising class of materials for solar energy conversion applications, such as photovoltaic and photoelectrochemical cells. Nitrides can have better solar absorption and electrical transport properties than the more widely studied oxides, as well as the potential for better scalability than other pnictides or chalcogenides. In addition, nitrides are also relatively unexplored compared to other chemistries, so they provide a great opportunity for new materials discovery. This paper reviews the recent advances in the design of novel semiconducting nitrides for solar energy conversion technologies. Both binary and multinary nitrides are discussed, with a range of metal chemistries (Cu3N, ZnSnN2, Sn3N4, etc.) and crystal structures (delafossite, perovskite, spinel, etc.), including a brief overview of wurtzite III-N materials and devices. The current scientific challenges and promising future directions in the field are also highlighted. C1 [Zakutayev, Andriy] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Zakutayev, A (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM andriy.zakutayev@nrel.gov FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, as a part of the DOE Energy Frontier Research Center "Center for Next Generation of Materials by Design: Incorporating Metastability"; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, as a part of the "Ternary Copper Nitride Absorbers" Next Generation PV II project within the SunShot Initiative; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, as a part of the "Non-Proprietary Partnering Opportunity" project within the SunShot Initiative; DOE [DE-AC36-08GO28308] FX The writing of this review article was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, as a part of the DOE Energy Frontier Research Center "Center for Next Generation of Materials by Design: Incorporating Metastability". The author's part of work on the tin nitrides reviewed here was also supported from this funding source. The author's work on the copper nitrides reviewed here was supported by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, as a part of the "Ternary Copper Nitride Absorbers" Next Generation PV II project within the SunShot Initiative. The author's part of work on the zinc tin nitride was supported by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, as a part of the "Non-Proprietary Partnering Opportunity" project within the SunShot Initiative. All these projects have been performed under DOE Contract No. DE-AC36-08GO28308 to NREL. The author would like to thank A. Tamboli and A. Fioretti for useful feedback on this review paper. Illuminating discussions with A. Holder, S. Lany, W. Sun and G. Ceder about the origins of the nitrides' metastability are gratefully acknowledged. NR 126 TC 7 Z9 7 U1 27 U2 65 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 18 BP 6742 EP 6754 DI 10.1039/c5ta09446a PG 13 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DL4LQ UT WOS:000375608500005 ER PT J AU Ishihara, H Sarang, S Chen, YC Lin, O Phummirat, P Thung, L Hernandez, J Ghosh, S Tung, V AF Ishihara, Hidetaka Sarang, Som Chen, Yen-Chang Lin, Oliver Phummirat, Pisrut Thung, Lai Hernandez, Jose Ghosh, Sayantani Tung, Vincent TI Nature inspiring processing route toward high throughput production of perovskite photovoltaics SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID HYBRID SOLAR-CELLS; HIGH-EFFICIENCY; THIN-FILMS; HALIDE PEROVSKITES; GROWTH; TEMPERATURE; STATE; CRYSTALLIZATION; DEPOSITION; FLOW AB We report our results of developing perovskite thin films with high coverage, improved uniformity and preserved crystalline continuity in a single pass deposition. This approach, inspired by the natural phenomena of tears of wine, works by regulating the hydrodynamics of the material comprising of droplets during spray-pyrolysis. In contrast to conventional spray-pyrolysis where droplets dry independently and form a rough morphology, the use of binary solvent system creates localized surface tension gradients that initiate Marangoni flows, thus directing the incoming droplets to spontaneously undergo coalescing, merging and spreading into a continuous wet films before drying. By systematically exploring the dynamics of spreading and drying, we achieve spray-coated perovskite photovoltaics with power conversion efficiency of 14.2%, a near two-fold improvement than that of the spray-pyrolysis counterpart. Of particular significance is the fact that the single pass deposition technique unveils novel inroads in efficient management of lead consumption during deposition. C1 [Ishihara, Hidetaka; Chen, Yen-Chang; Lin, Oliver; Phummirat, Pisrut; Thung, Lai; Hernandez, Jose; Tung, Vincent] Univ Calif, Sch Engn, Merced, CA 95343 USA. [Sarang, Som; Ghosh, Sayantani] Univ Calif, Sch Nat Sci, Merced, CA 95343 USA. [Lin, Oliver; Tung, Vincent] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. RP Tung, V (reprint author), Univ Calif, Sch Engn, Merced, CA 95343 USA.; Tung, V (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. EM vtung@lbl.gov FU Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231]; NASA MIRO Center [NNX15AQ01A]; National Science Foundation [DMR-1056860] FX V. T. gratefully acknowledge the support of user proposals (#3192 and #3715) at the Molecular Foundry, Lawrence Berkeley National Lab, supported by the Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 and NASA MIRO Center under Contract No. NNX15AQ01A. S. G. would like to acknowledge the National Science Foundation DMR-1056860. The authors are indebted to Daniel Sun, and Wendy L. Queen for XRD characterizations, Dr Yi Liu, Teresa L. Chen and Bradley Frank for the fruitful discussion in charge carrier dynamics and Marisol Prado for the assistance in instrumentation. NR 35 TC 3 Z9 3 U1 5 U2 14 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 18 BP 6989 EP 6997 DI 10.1039/c5ta09992g PG 9 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DL4LQ UT WOS:000375608500033 ER PT J AU Chavez, R Cai, M Tlach, B Wheeler, DL Kaudal, R Tsyrenova, A Tomlinson, AL Shinar, R Shinar, J Jeffries-EL, M AF Chavez, Ramiro, III Cai, Min Tlach, Brian Wheeler, David L. Kaudal, Rajiv Tsyrenova, Ayuna Tomlinson, Aimee L. Shinar, Ruth Shinar, Joseph Jeffries-EL, Malika TI Benzobisoxazole cruciforms: a tunable, cross-conjugated platform for the generation of deep blue OLED materials SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Article ID LIGHT-EMITTING-DIODES; STRUCTURE-PROPERTY RELATIONSHIPS; ELECTRONIC-PROPERTIES; PI-SYSTEMS; POLYMERS; FLUOROPHORES; DESIGN; MODEL; BIS(DEHYDROBENZOANNULENO)BENZENES; TETRAKIS(PHENYLETHYNYL)BENZENES AB Four new cross-conjugated small molecules based on a central benzo[1,2-d: 4,5-d']bisoxazole moiety possessing semi-independently tunable HOMO and LUMO levels were synthesized and the properties of these materials were evaluated experimentally and theoretically. The molecules were thermally stable with 5% weight loss occurring well above 350 degrees C. The cruciforms all exhibited blue emission in solution ranging from 433-450 nm. Host-guest OLEDs fabricated from various concentrations of these materials using the small molecule host 4,4'-bis(9-carbazolyl)-biphenyl (CBP) exhibited deep blue-emission with Commission Internationale de L'Eclairage (CIE) coordinates of (0.15 <= x <= 0.17, 0.05 <= y <= 0.11), and maximum luminance efficiencies as high as similar to 2 cd A(-1). These results demonstrate the potential of benzobisoxazole cruciforms as emitters for developing high-performance deep blue OLEDs. C1 [Chavez, Ramiro, III; Tlach, Brian; Jeffries-EL, Malika] Iowa State Univ, Dept Chem, 1605 Gilman Hall, Ames, IA 50011 USA. [Cai, Min; Kaudal, Rajiv; Tsyrenova, Ayuna; Shinar, Joseph] US DOE, Ames Lab, Ames, IA 50011 USA. [Cai, Min; Kaudal, Rajiv; Tsyrenova, Ayuna; Shinar, Joseph] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Wheeler, David L.; Tomlinson, Aimee L.] Univ North Georgia, Dept Chem & Biochem, 82 Coll Circle, Dahlonega, GA 30041 USA. [Tsyrenova, Ayuna] Natl Univ Sci & Technol NUST MISiS, Moscow, Russia. [Shinar, Ruth] Iowa State Univ, Microelect Res Ctr, Ames, IA 50011 USA. [Shinar, Ruth] Iowa State Univ, Dept Elect & Comp Engn, Ames, IA 50011 USA. RP Jeffries-EL, M (reprint author), Iowa State Univ, Dept Chem, 1605 Gilman Hall, Ames, IA 50011 USA. EM malikaj@iastate.edu FU National Science Foundation [CHE-1413173]; Basic Energy Sciences, Division of Materials Science and Engineering, USDOE; Iowa State University for the US Department of Energy (USDOE) [DE-AC 02-07CH11358]; MERCURY consortium under NSF [CHE-0116435, CHE-0521063, CHE-0849677, CHE-1229354] FX We would like to thank Dr Sarah Cady, Dr Kamel Harrata and Mr Steven Veysey of Iowa State University (ISU) Chemical Instrumentation Facility for compound analysis. We thank Eeshita Manna for technical assistance. We also thank the National Science Foundation (CHE-1413173) for financial support of this work. RK and JS were partially supported by Basic Energy Sciences, Division of Materials Science and Engineering, USDOE. Ames Laboratory is operated by Iowa State University for the US Department of Energy (USDOE) under Contract No. DE-AC 02-07CH11358. Computational resources were provided in part by the MERCURY consortium (http://mercuryconsortium.org/) under NSF grants CHE-0116435, CHE-0521063, CHE-0849677, and CHE-1229354. NR 48 TC 6 Z9 6 U1 12 U2 28 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 2016 VL 4 IS 17 BP 3765 EP 3773 DI 10.1039/c5tc03622d PG 9 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DL5SK UT WOS:000375697000012 ER PT J AU Gao, K Xiao, LG Kan, YY Yang, BL Peng, JB Cao, Y Liu, F Russell, TP Peng, XB AF Gao, Ke Xiao, Liangang Kan, Yuanyuan Yang, Binglin Peng, Junbiao Cao, Yong Liu, Feng Russell, Thomas P. Peng, Xiaobin TI Solution-processed bulk heterojunction solar cells based on porphyrin small molecules with very low energy losses comparable to perovskite solar cells and high quantum efficiencies SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Article ID POWER CONVERSION EFFICIENCY; FIELD-EFFECT TRANSISTORS; OPEN-CIRCUIT VOLTAGE; ORGANIC PHOTOVOLTAICS; PERFORMANCE; POLYMER; NAPHTHODITHIOPHENE; BENZODITHIOPHENE; MORPHOLOGY; LAYER AB Two new A-D-A conjugated small molecules Por-Rod and Por-CNRod were developed using a porphyrin core as the donor unit and 3-ethylrhodanine and 2-(1,1-dicyanomethylene) rhodanine as the acceptor units. Por-Rod and Por-CNRod show broad absorptions up to similar to 850 nm with optical energy bandgaps of 1.47 and 1.45 eV, respectively. Additionally, their blend films containing PC71BM show SCLC hole mobilities of 8.5 x 10(-5) and 7.5 x 10(-6) cm(2) V-1 s(-1), respectively. Although bulk heterojunction solar cells containing PC71BM that were processed either without additives, with thermal annealling alone or with only pyridine show very low power conversion efficiencies (PCEs), Por-Rod-based solar cells processed using pyridine and then thermal annealing, show a PCE of up to 4.97% with a remarkable V-OC of up to 0.94 V and a very low energy loss of only 0.53 eV. This is the first report in which small molecule-based solar cells show such a low energy loss comparable to perovskite solar cells, while exhibiting a good PCE of about 5% and a maximum external quantum efficiency up to 61%. To further understand the effect of different processing conditions on the blend films, the morphology of the blend films was studied by grazing incidence X-ray diffraction and resonant soft X-ray scattering. C1 [Gao, Ke; Xiao, Liangang; Kan, Yuanyuan; Yang, Binglin; Peng, Junbiao; Cao, Yong; Peng, Xiaobin] S China Univ Technol, State Key Lab Luminescent Mat & Devices, 381 Wushan Rd, Guangzhou 510640, Guangdong, Peoples R China. [Liu, Feng] Univ Calif Berkeley, 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 Peng, XB (reprint author), S China Univ Technol, State Key Lab Luminescent Mat & Devices, 381 Wushan Rd, Guangzhou 510640, Guangdong, Peoples R China.; Liu, F (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM iamfengliu@gmail.com; chxbpeng@scut.edu.cn RI Gao, Ke/B-3412-2017; Liu, Feng/J-4361-2014 OI Liu, Feng/0000-0002-5572-8512 FU International Science & Technology Cooperation Program of China [2013DFG52740, 2010DFA52150]; National Natural Science Foundation of China [51473053, 51073060]; DOE; Office of Science; Office of Basic Energy Sciences FX This work was financially supported by grants from the International Science & Technology Cooperation Program of China (2013DFG52740, 2010DFA52150) and National Natural Science Foundation of China (51473053, 51073060). K. Gao and L. Xiao contributed equally to this work. 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 45 TC 6 Z9 6 U1 24 U2 49 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 2016 VL 4 IS 17 BP 3843 EP 3850 DI 10.1039/c5tc04011f PG 8 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DL5SK UT WOS:000375697000021 ER PT J AU Cong, YZ Katipamula, S Trader, CD Orton, DJ Geng, T Baker, ES Kelly, RT AF Cong, Yongzheng Katipamula, Shanta Trader, Cameron D. Orton, Daniel J. Geng, Tao Baker, Erin S. Kelly, Ryan T. TI Mass spectrometry-based monitoring of millisecond protein-ligand binding dynamics using an automated microfluidic platform SO LAB ON A CHIP LA English DT Article ID SURFACE-PLASMON RESONANCE; CARBONIC-ANHYDRASE; KINETIC-ANALYSIS; DRUG DISCOVERY; ESI-MS; COMPLEXES; AFFINITIES; REVEALS; EMITTER; DEVICE AB Characterizing protein-ligand binding dynamics is crucial for understanding protein function and for developing new therapeutic agents. We present a novel microfluidic platform that features rapid mixing of protein and ligand solutions, variable incubation times, and an integrated electrospray ionization source for mass spectrometry-based monitoring of protein-ligand binding dynamics. This platform offers many advantages, including solution-based binding, label-free detection, automated operation, rapid mixing, and low sample consumption. C1 [Cong, Yongzheng; Katipamula, Shanta; Trader, Cameron D.; Geng, Tao; Kelly, Ryan T.] Pacific NW Natl Lab, Environm Mol Sci Lab, POB 999, Richland, WA 99352 USA. [Orton, Daniel J.; Baker, Erin S.] Pacific NW Natl Lab, Div Biol Sci, POB 999, Richland, WA 99352 USA. RP Kelly, RT (reprint author), Pacific NW Natl Lab, Environm Mol Sci Lab, POB 999, Richland, WA 99352 USA. EM ryan.kelly@pnnl.gov FU National Institute of Environmental Health Sciences of the NIH [R01ES022190]; Department of Energy's Office of Biological and Environmental Research FX The research described in this paper was conducted under the Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory (PNNL), a multiprogram national laboratory operated by Battelle for the U.S. Department of Energy. E. S. B. acknowledges support from the National Institute of Environmental Health Sciences of the NIH (R01ES022190). The research was performed using EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at PNNL. NR 38 TC 0 Z9 0 U1 7 U2 15 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1473-0197 EI 1473-0189 J9 LAB CHIP JI Lab Chip PY 2016 VL 16 IS 9 BP 1544 EP 1548 DI 10.1039/c6lc00183a PG 5 WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience & Nanotechnology SC Biochemistry & Molecular Biology; Chemistry; Science & Technology - Other Topics GA DL3YL UT WOS:000375569500001 PM 27009517 ER PT J AU Raja, B Pascente, C Knoop, J Shakarisaz, D Sherlock, T Kemper, S Kourentzi, K Renzi, RF Hatch, AV Olano, J Peng, BH Ruchhoeft, P Willson, R AF Raja, Balakrishnan Pascente, Carmen Knoop, Jennifer Shakarisaz, David Sherlock, Tim Kemper, Steven Kourentzi, Katerina Renzi, Ronald F. Hatch, Anson V. Olano, Juan Peng, Bi-Hung Ruchhoeft, Paul Willson, Richard TI An embedded microretroreflector-based microfluidic immunoassay platform SO LAB ON A CHIP LA English DT Article ID FORCE DISCRIMINATION ASSAYS; ATTOMOLAR PROTEIN-DETECTION; SURFACE-PLASMON RESONANCE; GRATING COUPLER; PORE SENSORS; BIOSENSOR; DNA; IMMUNOSENSOR; FLOW; NANOPARTICLES AB We present a microfluidic immunoassay platform based on the use of linear microretroreflectors embedded in a transparent polymer layer as an optical sensing surface, and micron-sized magnetic particles as light-blocking labels. Retroreflectors return light directly to its source and are highly detectable using inexpensive optics. The analyte is immuno-magnetically pre-concentrated from a sample and then captured on an antibody-modified microfluidic substrate comprised of embedded microretroreflectors, thereby blocking reflected light. Fluidic force discrimination is used to increase specificity of the assay, following which a difference imaging algorithm that can see single 3 mu m magnetic particles without optical calibration is used to detect and quantify signal intensity from each sub-array of retroreflectors. We demonstrate the utility of embedded microretroreflectors as a new sensing modality through a proof-of-concept immunoassay for a small, obligate intracellular bacterial pathogen, Rickettsia conorii, the causative agent of Mediterranean Spotted Fever. The combination of large sensing area, optimized surface chemistry and microfluidic protocols, automated image capture and analysis, and high sensitivity of the difference imaging results in a sensitive immunoassay with a limit of detection of roughly 4000 R. conorii per mL. C1 [Raja, Balakrishnan; Knoop, Jennifer; Kemper, Steven; Kourentzi, Katerina; Willson, Richard] Univ Houston, Dept Chem & Biomol Engn, Houston, TX USA. [Willson, Richard] Tecnol Monterrey, Ctr Biotecnol FEMSA, Campus Monterrey, Monterrey, Nuevo Leon, Mexico. [Pascente, Carmen; Shakarisaz, David; Sherlock, Tim; Ruchhoeft, Paul] Univ Houston, Dept Elect & Comp Engn, Houston, TX USA. [Hatch, Anson V.] Sandia Natl Labs, Dept Biotechnol & Bioengn, Livermore, CA USA. [Renzi, Ronald F.] Sandia Natl Labs, Adv Syst Engn & Deployment, Livermore, CA USA. [Olano, Juan; Peng, Bi-Hung] Univ Texas Med Branch, Dept Pathol, Galveston, TX 77555 USA. RP Willson, R (reprint author), Univ Houston, Dept Chem & Biomol Engn, Houston, TX USA.; Willson, R (reprint author), Tecnol Monterrey, Ctr Biotecnol FEMSA, Campus Monterrey, Monterrey, Nuevo Leon, Mexico. EM willson@uh.edu FU NIAID/NIH [U54 AI057156]; Welch Foundation [E-1264]; NSF [CBET-1511789]; Cancer Prevention & Research Institute of Texas [RP150343]; University of Houston Nanofabrication Facility; Tecnologico de Monterrey Research chair Grant [CAT161] FX This work was supported by the NIAID/NIH (U54 AI057156). Its contents are solely the responsibility of the authors and do not necessarily represent the official views of the RCE Programs Office, NIAID, or NIH. Support was also provided by the Welch Foundation (E-1264), NSF (CBET-1511789) and Cancer Prevention & Research Institute of Texas (RP150343). The authors would also like to thank the University of Houston Nanofabrication Facility for providing excellent facilities and support. The authors also acknowledge Tecnologico de Monterrey Research chair (Grant CAT161). NR 80 TC 0 Z9 0 U1 13 U2 20 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1473-0197 EI 1473-0189 J9 LAB CHIP JI Lab Chip PY 2016 VL 16 IS 9 BP 1625 EP 1635 DI 10.1039/c6lc00038j PG 11 WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience & Nanotechnology SC Biochemistry & Molecular Biology; Chemistry; Science & Technology - Other Topics GA DL3YL UT WOS:000375569500012 PM 27025227 ER PT J AU Birarda, G Ravasio, A Suryana, M Maniam, S Holman, HYN Grenci, G AF Birarda, G. Ravasio, A. Suryana, M. Maniam, S. Holman, H. -Y. N. Grenci, G. TI IR-Live: fabrication of a low-cost plastic microfluidic device for infrared spectromicroscopy of living cells SO LAB ON A CHIP LA English DT Article ID MULTIPLE SYNCHROTRON BEAMS; QUANTUM CASCADE LASER; FLUORESCENCE MICROSCOPY; MICROSPECTROSCOPY; RESOLUTION; RADIATION; SPECTROSCOPY; POINT; LIMIT AB Water is a strong mid-infrared absorber, which has hindered the full exploitation of label-free and noninvasive infrared (IR) spectromicroscopy techniques for the study of living biological samples. To overcome this barrier, many researchers have built sophisticated fluidic chambers or microfluidic chips wherein the depth of the liquid medium in the sample compartment is limited to 10 mu m or less. Here we report an innovative and simple way to fabricate plastic devices with infrared transparent view-ports enabling infrared spectromicroscopy of living biological samples; therefore the device is named "IR-Live". Advantages of this approach include lower production costs, a minimal need to access a micro-fabrication facility, and unlimited mass or waste exchange for the living samples surrounding the view-port area. We demonstrate that the low-cost IR-Live in combination with microfluidic perfusion techniques enables long term (>60 h) cell culture, which broadens the capability of IR spectromicroscopy for studying living biological samples. To illustrate this, we first applied the device to study protein and lipid polarity in migrating REF52 fibroblasts by collecting 2-dimensional spectral chemical maps at a micrometer spatial resolution. Then, we demonstrated the suitability of our approach to study dynamic cellular events by collecting a time series of spectral maps of U937 monocytes during the early stage of cell attachment to a bio-compatible surface. C1 [Birarda, G.; Holman, H. -Y. N.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley Synchrotron Infrared Struct Biol Program, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Birarda, G.] Elettra Sincrotrone Trieste, Str Statale 14 Km 163,5 AREA Sci Pk, I-34149 Trieste, Italy. [Ravasio, A.; Suryana, M.; Maniam, S.; Grenci, G.] Natl Univ Singapore, Mechanobiol Inst MBI, 5A Engn Dr 1, Singapore 117411, Singapore. RP Grenci, G (reprint author), Natl Univ Singapore, Mechanobiol Inst MBI, 5A Engn Dr 1, Singapore 117411, Singapore. EM mbigg@nus.edu.sg RI Holman, Hoi-Ying/N-8451-2014; Ravasio, Andrea/G-6167-2011 OI Holman, Hoi-Ying/0000-0002-7534-2625; FU Mechanobiology Institute (MBI), National University of Singapore; US Department of Energy, Office of Science, and Office of Biological and Environmental Research; Director, Office of Science, and Office of Basic Energy Sciences; [DE-AC02-225 05CH11231] FX We acknowledge financial support from the Mechanobiology Institute (MBI), National University of Singapore, through an internal seed grant.; This work was performed in part under the Berkeley Synchrotron Infrared Structural Biology (BSISB) Program funded by the US Department of Energy, Office of Science, and Office of Biological and Environmental Research. The Advanced Light Source is supported by the Director, Office of Science, and Office of Basic Energy Sciences. Both were supported through Contract DE-AC02-225 05CH11231. NR 42 TC 1 Z9 1 U1 10 U2 12 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1473-0197 EI 1473-0189 J9 LAB CHIP JI Lab Chip PY 2016 VL 16 IS 9 BP 1644 EP 1651 DI 10.1039/c5lc01460c PG 8 WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience & Nanotechnology SC Biochemistry & Molecular Biology; Chemistry; Science & Technology - Other Topics GA DL3YL UT WOS:000375569500014 PM 27040369 ER PT J AU Demkowicz, MJ Majewski, J AF Demkowicz, Michael J. Majewski, Jaroslaw TI Probing Interfaces in Metals Using Neutron Reflectometry SO METALS LA English DT Article DE neutron reactor; spallation source; metals; extreme conditions ID X-RAY; HYDROSTATIC-PRESSURE; SPECULAR REFLECTION; SEA-WATER; HELIUM; PHASE; CORROSION; ALUMINUM; SURFACE; ALLOYS AB Solid-state interfaces play a major role in a variety of material properties. They are especially important in determining the behavior of nano-structured materials, such as metallic multilayers. However, interface structure and properties remain poorly understood, in part because the experimental toolbox for characterizing them is limited. Neutron reflectometry (NR) offers unique opportunities for studying interfaces in metals due to the high penetration depth of neutrons and the non-monotonic dependence of their scattering cross-sections on atomic numbers. We review the basic physics of NR and outline the advantages that this method offers for investigating interface behavior in metals, especially under extreme environments. We then present several example NR studies to illustrate these advantages and discuss avenues for expanding the use of NR within the metals community. C1 [Demkowicz, Michael J.] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Demkowicz, Michael J.] Texas A&M Univ, Mat Sci & Engn, College Stn, TX 77843 USA. [Majewski, Jaroslaw] Los Alamos Natl Lab, Los Alamos Neutron Scattering Ctr, MPA, CINT, POB 1663, Los Alamos, NM 87545 USA. [Majewski, Jaroslaw] Univ Calif Davis, Dept Chem Engn, Davis, CA 95616 USA. RP Demkowicz, MJ (reprint author), MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.; Demkowicz, MJ (reprint author), Texas A&M Univ, Mat Sci & Engn, College Stn, TX 77843 USA.; Majewski, J (reprint author), Los Alamos Natl Lab, Los Alamos Neutron Scattering Ctr, MPA, CINT, POB 1663, Los Alamos, NM 87545 USA.; Majewski, J (reprint author), Univ Calif Davis, Dept Chem Engn, Davis, CA 95616 USA. EM demkowicz@tamu.edu; jarek@lanl.gov FU Center for Materials in Irradiation and Mechanical Extremes (CMIME), an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [2008LANL1026]; DOE Office of Basic Energy Sciences; Los Alamos National Laboratory under DOE [DE-AC52-06NA25396] FX J.M. thanks Heming He, Kirk Rector, Peng Wang, Ann Junghans, Erik Watkins (LANL), and David Allred (BYU). M.J.D. acknowledges Abishek Kashinath and support from the Center for Materials in Irradiation and Mechanical Extremes (CMIME), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award No. 2008LANL1026. This work benefited from the use of the Lujan Neutron Scattering Center at LANSCE funded by the DOE Office of Basic Energy Sciences and Los Alamos National Laboratory under DOE Contract DE-AC52-06NA25396. NR 83 TC 0 Z9 0 U1 5 U2 12 PU MDPI AG PI BASEL PA POSTFACH, CH-4005 BASEL, SWITZERLAND SN 2075-4701 J9 METALS-BASEL JI Metals PD JAN PY 2016 VL 6 IS 1 AR 20 DI 10.3390/met6010020 PG 17 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA DL7TD UT WOS:000375842100019 ER PT J AU Egami, T Tong, Y Dmowski, W AF Egami, Takeshi Tong, Yang Dmowski, Wojciech TI Deformation in Metallic Glasses Studied by Synchrotron X-Ray Diffraction SO METALS LA English DT Article DE metallic glasses; mechanical deformation; anisotropic PDF analysis; high-energy X-ray diffraction ID ANISOTROPY; FLOW AB High mechanical strength is one of the superior properties of metallic glasses which render them promising as a structural material. However, understanding the process of mechanical deformation in strongly disordered matter, such as metallic glass, is exceedingly difficult because even an effort to describe the structure qualitatively is hampered by the absence of crystalline periodicity. In spite of such challenges, we demonstrate that high-energy synchrotron X-ray diffraction measurement under stress, using a two-dimensional detector coupled with the anisotropic pair-density function (PDF) analysis, has greatly facilitated the effort of unraveling complex atomic rearrangements involved in the elastic, anelastic, and plastic deformation of metallic glasses. Even though PDF only provides information on the correlation between two atoms and not on many-body correlations, which are often necessary in elucidating various properties, by using stress as means of exciting the system we can garner rich information on the nature of the atomic structure and local atomic rearrangements during deformation in glasses. C1 [Egami, Takeshi; Tong, Yang; Dmowski, Wojciech] Univ Tennessee, Dept Mat Sci & Engn, Joint Inst Neutron Sci, Knoxville, TN 37996 USA. [Egami, Takeshi] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Egami, Takeshi] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Tong, Yang; Dmowski, Wojciech] City Univ Hong Kong, Dept Mech & Biomed Engn, Hong Kong, Hong Kong, Peoples R China. RP Egami, T (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Joint Inst Neutron Sci, Knoxville, TN 37996 USA.; Egami, T (reprint author), Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA.; Egami, T (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. EM egami@utk.edu; yangtong@um.cityu.edu.hk; wdmowski@utk.edu FU US Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division. FX This work was supported by the US Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division. NR 27 TC 0 Z9 0 U1 6 U2 11 PU MDPI AG PI BASEL PA POSTFACH, CH-4005 BASEL, SWITZERLAND SN 2075-4701 J9 METALS-BASEL JI Metals PD JAN PY 2016 VL 6 IS 1 AR 22 DI 10.3390/met6010022 PG 12 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA DL7TD UT WOS:000375842100021 ER PT J AU Li, Y Kalia, RK Misawa, M Nakano, A Nomura, K Shimamura, K Shimojo, F Vashishta, P AF Li, Ying Kalia, Rajiv K. Misawa, Masaaki Nakano, Aiichiro Nomura, Ken-ichi Shimamura, Kohei Shimojo, Fuyuki Vashishta, Priya TI Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision SO NANOSCALE LA English DT Article ID THERMAL-DECOMPOSITION; POPULATION ANALYSIS; SIMULATIONS; FORCE; NITROMETHANE; EXPLOSIVES; CHEMISTRY; GRAPHENE; TATB AB At the nanoscale, chemistry can happen quite differently due to mechanical forces selectively breaking the chemical bonds of materials. The interaction between chemistry and mechanical forces can be classified as mechanochemistry. An example of archetypal mechanochemistry occurs at the nanoscale in anisotropic detonating of a broad class of layered energetic molecular crystals bonded by inter-layer van der Waals (vdW) interactions. Here, we introduce an ab initio study of the collision, in which quantum molecular dynamic simulations of binary collisions between energetic vdW crystallites, TATB molecules, reveal atomistic mechanisms of anisotropic shock sensitivity. The highly sensitive lateral collision was found to originate from the twisting and bending to breaking of nitro-groups mediated by strong intralayer hydrogen bonds. This causes the closing of the electronic energy gap due to an inverse Jahn-Teller effect. On the other hand, the insensitive collisions normal to multilayers are accomplished by more delocalized molecular deformations mediated by inter-layer interactions. Our nano-collision studies provide a much needed atomistic understanding for the rational design of insensitive energetic nanomaterials and the detonation synthesis of novel nanomaterials. C1 [Li, Ying] Argonne Natl Lab, Argonne Leadership Comp Facil, 9700 S Cass Ave, Argonne, IL 60439 USA. [Li, Ying; Kalia, Rajiv K.; Misawa, Masaaki; Nakano, Aiichiro; Nomura, Ken-ichi; Shimamura, Kohei; Vashishta, Priya] Univ So Calif, Dept Chem Engn & Mat Sci, Dept Comp Sci, Collaboratory Adv Comp & Simulat,Dept Phys & Astr, Los Angeles, CA 90089 USA. [Misawa, Masaaki; Shimamura, Kohei; Shimojo, Fuyuki] Kumamoto Univ, Dept Phys, Kumamoto 8608555, Japan. [Shimamura, Kohei] Kobe Univ, Grad Sch Syst Informat, Kobe, Hyogo 6578501, Japan. RP Li, Y (reprint author), Argonne Natl Lab, Argonne Leadership Comp Facil, 9700 S Cass Ave, Argonne, IL 60439 USA.; Li, Y (reprint author), Univ So Calif, Dept Chem Engn & Mat Sci, Dept Comp Sci, Collaboratory Adv Comp & Simulat,Dept Phys & Astr, Los Angeles, CA 90089 USA. EM yingli@anl.gov RI Shimamura, Kohei/R-8513-2016 OI Shimamura, Kohei/0000-0003-3235-2599 FU Air Force Office of Scientific Research [FA9550-16-1-0042]; Margaret Butler Postdoctoral Fellowship at Argonne Leadership Computing Facility FX This work was supported by the Air Force Office of Scientific Research Grant No. FA9550-16-1-0042. Simulations were performed at the Center for High-Performance Computing of the University of Southern California. We appreciate the Margaret Butler Postdoctoral Fellowship at Argonne Leadership Computing Facility for supporting of the work. NR 47 TC 0 Z9 0 U1 10 U2 17 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 2016 VL 8 IS 18 BP 9714 EP 9720 DI 10.1039/c5nr08769d PG 7 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DL7DJ UT WOS:000375799900031 PM 27110831 ER PT J AU Xiong, W Lee, TC Rommelfanger, S Gjersing, E Cano, M Maness, PC Ghirardi, M Yu, JP AF Xiong, Wei Lee, Tai-Chi Rommelfanger, Sarah Gjersing, Erica Cano, Melissa Maness, Pin-Ching Ghirardi, Maria Yu, Jianping TI Phosphoketolase pathway contributes to carbon metabolism in cyanobacteria SO NATURE PLANTS LA English DT Article ID SP PCC 6803; SP STRAIN PCC-6803; FLUX ANALYSIS; SYNECHOCYSTIS; GENE; EXPRESSION; GROWTH; CONVERSION; SEQUENCE; DIOXIDE AB Central carbon metabolism in cyanobacteria comprises the Calvin-Benson-Bassham (CBB) cycle, glycolysis, the pentose phosphate (PP) pathway and the tricarboxylic acid (TCA) cycle. Redundancy in this complex metabolic network renders the rational engineering of cyanobacterial metabolism for the generation of biomass, biofuels and chemicals a challenge. Here we report the presence of a functional phosphoketolase pathway, which splits xylulose-5-phosphate (or fructose-6-phosphate) to acetate precursor acetyl phosphate, in an engineered strain of the model cyanobacterium Synechocystis (Delta glgC/xylAB), in which glycogen synthesis is blocked, and xylose catabolism enabled through the introduction of xylose isomerase and xylulokinase. We show that this mutant strain is able to metabolise xylose to acetate on nitrogen starvation. To see whether acetate production in the mutant is linked to the activity of phosphoketolase, we disrupted a putative phosphoketolase gene (slr0453) in the Delta glgC/xylAB strain, and monitored metabolic flux using C-13 labelling; acetate and 2-oxoglutarate production was reduced in the light. A metabolic flux analysis, based on isotopic data, suggests that the phosphoketolase pathway metabolises over 30% of the carbon consumed by Delta glgC/xylAB during photomixotrophic growth on xylose and CO2. Disruption of the putative phosphoketolase gene in wild-type Synechocystis also led to a deficiency in acetate production in the dark, indicative of a contribution of the phosphoketolase pathway to heterotrophic metabolism. We suggest that the phosphoketolase pathway, previously uncharacterized in photosynthetic organisms, confers flexibility in energy and carbon metabolism in cyanobacteria, and could be exploited to increase the efficiency of cyanobacterial carbon metabolism and photosynthetic productivity. C1 [Xiong, Wei; Lee, Tai-Chi; Rommelfanger, Sarah; Gjersing, Erica; Cano, Melissa; Maness, Pin-Ching; Ghirardi, Maria; Yu, Jianping] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. RP Yu, JP (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM Jianping.Yu@nrel.gov FU National Renewable Energy Laboratory Director's Postdoc Fellowship; US Department of Energy (DOE), Office of Science, Basic Energy Science; DOE Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office; BioEnergy Technologies Office; Science Undergraduate Laboratory Internship program; Ministry of Science and Technology in Taiwan FX This work was supported by National Renewable Energy Laboratory Director's Postdoc Fellowship (to W.X.), and by the US Department of Energy (DOE), Office of Science, Basic Energy Science (to M.G., M.C., J.Y.). The latter funded in part the conception and execution of the work as well as preparation of the manuscript. It was also supported in part by the DOE Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office (to P.C.M.), BioEnergy Technologies Office (to E.G.), Science Undergraduate Laboratory Internship program (to S.R.), and a Dragon-Gate grant (to T.C.L.) from Ministry of Science and Technology in Taiwan. The authors acknowledge M. Seibert from NREL and A. Grossman from the Carnegie Institution for Science for helpful discussion. The software Metran was developed and kindly provided by Maciek R. Antoniewicz from the University of Delaware. The US Government retains and the publisher, by accepting the article for publication, acknowledges that the US Government retains a nonexclusive, 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 35 TC 9 Z9 9 U1 12 U2 20 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2055-026X EI 2055-0278 J9 NAT PLANTS JI Nat. Plants PD JAN PY 2016 VL 2 IS 1 AR 15187 DI 10.1038/NPLANTS.2015.187 PG 8 WC Plant Sciences SC Plant Sciences GA DL1IH UT WOS:000375385300001 PM 27250745 ER PT J AU Prodinger, S Vemuri, RS Varga, T McGrail, BP Motkuri, RK Derewinski, MA AF Prodinger, Sebastian Vemuri, Rama S. Varga, Tamas McGrail, B. Peter Motkuri, Radha Kishan Derewinski, Miroslaw A. TI Impact of chabazite SSZ-13 textural properties and chemical composition on CO2 adsorption applications SO NEW JOURNAL OF CHEMISTRY LA English DT Article ID METAL-ORGANIC FRAMEWORKS; CARBON-DIOXIDE CAPTURE; ALKALI-EXCHANGED CHABAZITE; SOLID-STATE NMR; SEPARATION APPLICATIONS; HYDROTHERMAL SYNTHESIS; SWING ADSORPTION; POROUS MATERIALS; ATMOSPHERIC CO2; GAS-ADSORPTION AB Chabazite SSZ-13 samples with varying silica content (Si/Al from 5 to similar to 20) were synthesized under both stirring and static conditions to obtain materials with changing particle size and morphology and thoroughly analysed using various characterization techniques. The role of particle size and chemical compositions in CO2 and N-2 adsorption measurements was investigated. The Si/Al ratio played a major role in CO2 adsorption; Al-rich SSZ-13 demonstrated a higher CO2 uptake than an Al-poor material. This was attributed to the high density of active charged species in the chabazite cage. The particle size also played a role in the sorption capacities; smaller particles, obtained under stirring conditions, showed enhanced CO2 uptake compared to larger particles of similar chemical composition. This was associated with a higher contribution of micropores containing active sites for CO2 adsorption. C1 [Prodinger, Sebastian; Derewinski, Miroslaw A.] PNNL, Inst Integrated Catalysis, Div Phys Sci, Richland, WA 99352 USA. [Vemuri, Rama S.; McGrail, B. Peter; Motkuri, Radha Kishan] PNNL, Hydrocarbon Proc Grp, Energy & Environm Directorate, Richland, WA 99352 USA. [Varga, Tamas] PNNL, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Derewinski, MA (reprint author), PNNL, Inst Integrated Catalysis, Div Phys Sci, Richland, WA 99352 USA.; Motkuri, RK (reprint author), PNNL, Hydrocarbon Proc Grp, Energy & Environm Directorate, Richland, WA 99352 USA. EM Radhakishan.Motkuri@pnnl.gov; Miroslaw.Derewinski@pnnl.gov RI Prodinger, Sebastian/F-2193-2016; Motkuri, Radha/F-1041-2014 OI Prodinger, Sebastian/0000-0001-8749-0476; Motkuri, Radha/0000-0002-2079-4798 FU Materials Synthesis and Simulation Across Scales (MS3) Initiative under Laboratory Directed Research & Development Program at the Pacific Northwest National Laboratory (PNNL); U.S. Department of Energy's Office of Biological and Environmental Research; U.S. Department of Energy [DE-AC05-76RL01830] FX S. P. and M. D. thank the Materials Synthesis and Simulation Across Scales (MS3) Initiative conducted under Laboratory Directed Research & Development Program at the Pacific Northwest National Laboratory (PNNL) for the support of this study. We thank V. Shutthanandan for HIM characterization, which was performed at the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the U.S. Department of Energy's Office of Biological and Environmental Research, located at PNNL. PNNL is operated by Battelle for the U.S. Department of Energy under Contract DE-AC05-76RL01830. Furthermore, we would like to acknowledge M. Neukamm from the Technical University of Munich, who performed the atomic absorption spectroscopy. NR 64 TC 2 Z9 2 U1 5 U2 11 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1144-0546 EI 1369-9261 J9 NEW J CHEM JI New J. Chem. PY 2016 VL 40 IS 5 BP 4375 EP 4385 DI 10.1039/c5nj03205a PG 11 WC Chemistry, Multidisciplinary SC Chemistry GA DL4EM UT WOS:000375586400045 ER PT J AU Deur, A Brodsky, SJ de Teramond, GF AF Deur, A. Brodsky, S. J. de Teramond, G. F. TI The Relation between the Perturbative QCD Scale A, and Hadronic Masses from Light-Front Holography SO NUCLEAR AND PARTICLE PHYSICS PROCEEDINGS LA English DT Proceedings Paper CT 18th Montpellier International Conference on Quantum Chromodynamics (QCD) CY JUN 29-JUL 03, 2015 CL Montpellier, FRANCE DE QCD; Lambda(s); Strong coupling alpha(s); Hadron spectrum; AdS/CFT; Light Front holography ID STRONG-COUPLING CONSTANT; INELASTIC-SCATTERING; BEHAVIOR AB QCD is well understood at short distances where perturbative calculations are feasible. Establishing an explicit analytic connection between the short-distance regime and the large-distance physics of quark confinement has been a long-sought goal. A major challenge is to relate the scale Lambda(s), underlying the evolution of the QCD coupling in the perturbative regime to the masses of hadrons. We show here how new theoretical insights into the behavior of QCD at large distances leads to such a relation. The resulting prediction for Lambda(s), in the (MS) over bar scheme agrees well with experimental measurements. Conversely, the relation can be used to predict the masses of hadrons composed of light quarks with the measured value of Lambda(s), as the sole parameter. We also use "light-front holography" to determine the analytic form of alpha(s)(Q(2)) at small Q(2). C1 [Deur, A.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. [Brodsky, S. J.] Stanford Univ, SLAC Natl Accelerator Lab, Stanford, CA 94309 USA. [de Teramond, G. F.] Univ Costa Rica, San Jose, Costa Rica. RP Deur, A (reprint author), Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. EM deurpam@jlab.org NR 23 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2405-6014 EI 1873-3832 J9 NUCL PART PHYS P JI Nucl. Part. Phys. Proc. PD JAN-MAR PY 2016 VL 270 BP 88 EP 92 DI 10.1016/j.nuclphysbps.2016.02.019 PG 5 GA DL4SF UT WOS:000375626800019 ER PT J AU Aoki, Y Aoyama, T Bennett, E Kurachi, M Maskawa, T Miura, K Nagai, K Ohki, H Rinaldi, E Shibata, A Yamawaki, K Yamazaki, T AF Aoki, Yasumichi Aoyama, Tatsumi Bennett, Ed Kurachi, Masafumi Maskawa, Toshihide Miura, Kohtaroh Nagai, Kei-ichi Ohki, Hiroshi Rinaldi, Enrico Shibata, Akihiro Yamawaki, Koichi Yamazaki, Takeshi CA LatKMI Collaboration TI Lattice Studies on 8-Flavor QCD in The Light of Physics Beyond The Standard Model SO NUCLEAR AND PARTICLE PHYSICS PROCEEDINGS LA English DT Proceedings Paper CT 18th Montpellier International Conference on Quantum Chromodynamics (QCD) CY JUN 29-JUL 03, 2015 CL Montpellier, FRANCE DE Lattice Gauge Theory; Conformal Symmetry; Walking Technicolor Model; Physics Beyond The Standard Model AB We report the latest results of the LatKMI collaboration on 8-flavor QCD using Monte Carlo simulations of the lattice gauge theory. The subject receives growing interest with regards to physics beyond the Standard Model (BSM). We show that a flavor-singlet scalar meson (sigma) emerges as one of the lightest bound states and can be a composite Higgs boson with mass 125 GeV. The light sigma may be a technidilaton, a pseudo Nambu-Goldstone boson of the approximate scale symmetry, which results from a slowly running (walking) coupling constant associated with an infra-red fixed point. Consistently to this reasoning, a mass anomalous dimension gamma is found to be large gamma similar to 1. We discuss the applicability of 8-flavor QCD to the BSM model building. C1 [Aoki, Yasumichi; Aoyama, Tatsumi; Maskawa, Toshihide; Miura, Kohtaroh; Nagai, Kei-ichi; Yamawaki, Koichi] Nagoya Univ, Kobayashi Maskawa Inst Origin Particles & Univers, Nagoya, Aichi 4648602, Japan. [Bennett, Ed] Swansea Univ, Dept Phys, Singleton Pk, Swansea SA2 8PP, W Glam, Wales. [Kurachi, Masafumi] High Energy Accelerator Res Org KEK, Inst Particle & Nucl Studies, Tsukuba, Ibaraki 3050801, Japan. [Miura, Kohtaroh] Aix Marseille Univ, CPT, Campus Luminy,Case 907,163 Ave Luminy, F-13288 Marseille 9, France. [Ohki, Hiroshi] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. [Rinaldi, Enrico] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Shibata, Akihiro] High Energy Accelerator Res Org KEK, Comp Res Ctr, Tsukuba, Ibaraki 3050801, Japan. [Yamazaki, Takeshi] Univ Tsukuba, Grad Sch Pure & Appl Sci, Tsukuba, Ibaraki 3058571, Japan. RP Miura, K (reprint author), Nagoya Univ, Kobayashi Maskawa Inst Origin Particles & Univers, Nagoya, Aichi 4648602, Japan.; Miura, K (reprint author), Aix Marseille Univ, CPT, Campus Luminy,Case 907,163 Ave Luminy, F-13288 Marseille 9, France. EM Kohtaroh.Miura@cpt.univ-mrs.fr OI Rinaldi, Enrico/0000-0003-4134-809X NR 12 TC 1 Z9 1 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2405-6014 EI 1873-3832 J9 NUCL PART PHYS P JI Nucl. Part. Phys. Proc. PD JAN-MAR PY 2016 VL 270 BP 242 EP 246 DI 10.1016/j.nuclphysbps.2016.02.048 PG 5 GA DL4SF UT WOS:000375626800048 ER PT J AU O'Brien, CJ Medlin, DL Foiles, SM AF O'Brien, Christopher J. Medlin, Douglas L. Foiles, Stephen M. TI Misoriented grain boundaries vicinal to the (111) < 1(1)over-bar0 > twin in nickel Part I: thermodynamics & temperature-dependent structure SO PHILOSOPHICAL MAGAZINE LA English DT Article DE Misorientation; twins; grain boundaries; nickel; disconnections ID COINCIDENCE-SITE LATTICES; CENTERED-CUBIC METALS; FREE-ENERGY; DISLOCATION NUCLEATION; DEFECTS; COPPER; INTERFACES; HYDROGEN; SOLIDS; POLYCRYSTALS AB Grain boundary-engineered materials are of immense interest for their corrosion resistance, fracture resistance and microstructural stability. This work contributes to a larger goal of understanding both the structure and thermodynamic properties of grain boundaries vicinal (within ) to the (coherent twin) boundary which is found in grain boundary-engineered materials. The misoriented boundaries vicinal to the twin show structural changes at elevated temperatures. In the case of nickel, this transition temperature is substantially below the melting point and at temperatures commonly reached during processing, making the existence of such boundaries very likely in applications. Thus, the thermodynamic stability of such features is thoroughly investigated in order to predict and fully understand the structure of boundaries vicinal to twins. Low misorientation angle grain boundaries show distinct disconnections which accommodate misorientation in opposite senses. The two types of disconnection have differing low-temperature structures which show different temperature-dependent behaviours with one type undergoing a structural transition at approximately 600K. At misorientation angles greater than approximately , the discrete disconnection nature is lost as the disconnections merge into one another. Free energy calculations demonstrate that these high-angle boundaries, which exhibit a transition from a planar to a faceted structure, are thermodynamically more stable in the faceted configuration. C1 [O'Brien, Christopher J.; Foiles, Stephen M.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Medlin, Douglas L.] Sandia Natl Labs, Livermore, CA USA. RP O'Brien, CJ (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM cjobrie@sandia.gov OI O'Brien, Christopher/0000-0001-7210-9257 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 56 TC 1 Z9 1 U1 6 U2 11 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1478-6435 EI 1478-6443 J9 PHILOS MAG JI Philos. Mag. PY 2016 VL 96 IS 13 BP 1285 EP 1304 DI 10.1080/14786435.2016.1161862 PG 20 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA DK1HM UT WOS:000374663100002 ER PT J AU Jiang, B Du, CC Li, MJ Gao, K Kou, L Chen, M Liu, F Russell, TP Wang, HY AF Jiang, Bin Du, Chen Chen Li, Min Jie Gao, Ke Kou, Li Chen, Ming Liu, Feng Russell, Thomas P. Wang, Hongyu TI Synthesis of fluorinated diphenyl-diketopyrrolopyrrole derivatives as new building blocks for conjugated copolymers SO POLYMER CHEMISTRY LA English DT Article ID POLYMER SOLAR-CELLS; OPEN-CIRCUIT VOLTAGE; POWER CONVERSION EFFICIENCY; STANDARD DPP SYNTHESES; PHOTOVOLTAIC APPLICATIONS; HIGH-PERFORMANCE; TRANSISTORS; PIGMENTS; RECOMBINATION; SUBSTITUENTS AB By varying the fluorine atom number and position, four novel fluorinated diphenyl-diketopyrrolopyrrole compounds, o-fDPP, o-ffDPP, m-fDPP, and m-ffDPP, were designed and synthesized. These key building blocks were then used to construct polymers with the benzo[1,2-b:4,5-b']dithiophene (BDT) donor moiety. Using this new system a systematic study to compare the numbers and positions of fluorine decoration was performed to understand their effect on the electronic properties, morphology and solar cell device performance. In comparison with the parent, non-fluorinated polymer, meta-fluorinated polymers showed a red-shift in the absorption, whereas such a shift was minimal for the ortho-fluorinated polymers. On introducing fluorine atoms into diphenyl-diketopyrrolopyrrole only a very small influence on both the HOMO and LUMO energy levels was observed, which was verified by theoretical calculations. However, fluorination can influence the planarity of the backbone, by introducing F center dot center dot center dot S interactions. Grazing incidence X-ray diffraction (GIXD) showed that meta-fluorinated polymers had an enhanced crystal size, while ortho-fluorinated polymers were less crystalline, in comparison with the non-fluorinated polymer. Resonant soft X-ray scattering (RSoXS) showed that fluorinated polymer: PC71BM blends tended to form larger phase separated domains, leading to a smaller J(sc) than that of the non-fluorinated analogue. The photovoltaic performance results were corroborated with the electrochemical and morphological characterization of these polymers. Consequently, the Pm-fDPP-based device exhibited the highest PCE of 1.40% among the fluorinated polymers. Although the Pm-fDPP-based device had slightly larger V-oc and FF values than that of non-fluorinated PDPP, the overall device performance was lower than that of PDPP (1.7%) because of the smaller J(sc). C1 [Jiang, Bin; Du, Chen Chen; Li, Min Jie; Kou, Li; Chen, Ming; Wang, Hongyu] Shanghai Univ, Dept Chem, Shanghai 200444, Peoples R China. [Gao, Ke; Liu, Feng; Russell, Thomas P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Russell, Thomas P.] Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA. RP Wang, HY (reprint author), Shanghai Univ, Dept Chem, Shanghai 200444, Peoples R China.; Liu, F; Russell, TP (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Russell, TP (reprint author), Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA. EM iamfengliu@gmail.com; Russell@mail.pse.umass.edu; wanghy@shu.edu.cn RI Gao, Ke/B-3412-2017; Liu, Feng/J-4361-2014 OI Liu, Feng/0000-0002-5572-8512 FU National Natural Science Foundation of China [61204020]; Innovation Program of Shanghai Municipal Education Commission [15ZZ047]; U.S. Office of Naval Research [N00014-15-1-2244]; DOE, Office of Science, and Office of Basic Energy Sciences FX This work was financially supported by the National Natural Science Foundation of China (61204020) and the Innovation Program of Shanghai Municipal Education Commission (15ZZ047). FL and TPR 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 35 TC 2 Z9 2 U1 9 U2 14 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1759-9954 EI 1759-9962 J9 POLYM CHEM-UK JI Polym. Chem. PY 2016 VL 7 IS 19 BP 3311 EP 3324 DI 10.1039/c6py00346j PG 14 WC Polymer Science SC Polymer Science GA DL5UE UT WOS:000375701700013 ER PT J AU Gupta, R Roughgarden, T Seshadhri, C AF Gupta, Rishi Roughgarden, Tim Seshadhri, C. TI DECOMPOSITIONS OF TRIANGLE-DENSE GRAPHS SO SIAM JOURNAL ON COMPUTING LA English DT Article DE graph algorithms; social and information networks; clustering ID NETWORKS; DYNAMICS AB High triangle density-the graph property stating that a constant fraction of two-hop paths belongs to a triangle-is a common signature of social networks. This paper studies triangle-dense graphs from a structural perspective. We prove constructively that significant portions of a triangle-dense graph are contained in a disjoint union of dense, radius 2 subgraphs. This result quantifies the extent to which triangle-dense graphs resemble unions of cliques. We also show that our algorithm recovers planted clusterings in approximation-stable k-median instances. C1 [Gupta, Rishi; Roughgarden, Tim] Stanford Univ, Stanford, CA 94305 USA. [Seshadhri, C.] Sandia Natl Labs, Livermore, CA 94551 USA. RP Gupta, R; Roughgarden, T (reprint author), Stanford Univ, Stanford, CA 94305 USA.; Seshadhri, C (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA. EM rishig@cs.stanford.edu; tim@cs.stanford.edu; scomand@sandia.gov FU ONR PECASE award; NSF [CCF-1016885, CCF-1215965]; AFOSR MURI; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The first author was supported in part by the ONR PECASE award. The second author's research was supported in part by NSF awards CCF-1016885 and CCF-1215965, an AFOSR MURI grant, and an ONR PECASE award.; Sandia National Laboratories is a multiprogram 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 44 TC 0 Z9 0 U1 1 U2 1 PU SIAM PUBLICATIONS PI PHILADELPHIA PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA SN 0097-5397 EI 1095-7111 J9 SIAM J COMPUT JI SIAM J. Comput. PY 2016 VL 45 IS 2 SI SI BP 197 EP 215 DI 10.1137/140955331 PG 19 WC Computer Science, Theory & Methods; Mathematics, Applied SC Computer Science; Mathematics GA DL3SP UT WOS:000375554000001 ER PT J AU Chakrabarty, D Seshadhri, C AF Chakrabarty, D. Seshadhri, C. TI AN o(n) MONOTONICITY TESTER FOR BOOLEAN FUNCTIONS OVER THE HYPERCUBE SO SIAM JOURNAL ON COMPUTING LA English DT Article; Proceedings Paper CT 45th Annual ACM Symposium on the Theory of Computing (STOC) CY JUN 01-04, 2013 CL Palo Alto, CA DE monotonicity testing; Boolean functions; directed isoperimetry ID TESTING MONOTONICITY AB A Boolean function f : {0, 1}(n) -> {0, 1} is said to be epsilon-far from monotone if f needs to be modified in at least epsilon-fraction of the points to make it monotone. We design a randomized tester that is given oracle access to f and an input parameter epsilon > 0 and has the following guarantee: It outputs Yes if the function is monotonically nondecreasing and outputs No with probability > 2/3, if the function is epsilon-far from monotone. This nonadaptive, one-sided tester makes O(n(7/8)epsilon(-3/2) ln(1/epsilon)) queries to the oracle. C1 [Chakrabarty, D.] Microsoft Res, 9 Lavelle Rd, Bangalore 560001, Karnataka, India. [Seshadhri, C.] Sandia Natl Labs, Livermore, CA 94550 USA. RP Chakrabarty, D (reprint author), Microsoft Res, 9 Lavelle Rd, Bangalore 560001, Karnataka, India.; Seshadhri, C (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA. EM dechakr@microsoft.com; scomand@sandia.gov NR 14 TC 0 Z9 0 U1 1 U2 1 PU SIAM PUBLICATIONS PI PHILADELPHIA PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA SN 0097-5397 EI 1095-7111 J9 SIAM J COMPUT JI SIAM J. Comput. PY 2016 VL 45 IS 2 SI SI BP 461 EP 472 DI 10.1137/13092770X PG 12 WC Computer Science, Theory & Methods; Mathematics, Applied SC Computer Science; Mathematics GA DL3SP UT WOS:000375554000009 ER PT J AU Brigmon, RL Berry, CJ Wade, A Simpson, W AF Brigmon, Robin L. Berry, Christopher J. Wade, Arielle Simpson, Waltena TI Bioprocessing-Based Approach for Bitumen/Water/Fines Separation and Hydrocarbon Recovery from Oil Sands Tailings SO SOIL & SEDIMENT CONTAMINATION LA English DT Article DE oil sands tailings; hydrocarbons; bioprocessing; bioremediation ID BIODEGRADATION; BITUMEN; EXTRACTION; METHANE; CANADA; ACIDS AB Oil sands are a major source of oil, but their industrial processing generates tailings ponds that are an environmental hazard. The main concerns are mature fine tailings (MFT) composed of residual hydrocarbons, water, and fine clay. Tailings ponds include toxic contaminants such as heavy metals, and toxic organics including naphthenics. Naphthenic acids and polyaromatic hydrocarbons (PAHs) degrade very slowly and pose a long-term threat to surface and groundwater, as they can be transported in the MFT. Research into improved technologies that would enable densification and settling of the suspended particles is ongoing. In batch tests, BioTiger, a microbial consortium that can metabolize PAHs, demonstrated improved oil sands tailings settling from a Canadian tailings pond. Results also showed, depending on the timing of the measurements, lower suspended solids and turbidity. Elevated total organic carbon was observed in the first 48hours in the BioTiger-treated columns and then decreased in overlying water. Oil sands tailings mixed with BioTiger showed a two-fold reduction in suspended solids within 24hours as compared to abiotic controls. The tailings treated with BioTiger increased in microbial densities three orders of magnitude from 8.5 x 105 CFU/mL to 1.2 x 108 CFU/mL without any other carbon or energy source added, indicating metabolism of hydrocarbons and other available nutrients. Results demonstrated that bioaugmentation of BioTiger increased separation of organic carbon from particles in oil sands and enhanced settling with tailings with improved water quality. Journal style is for Abstract to be less than 200 words, and contain no citations to other sources; please edit as needed C1 [Brigmon, Robin L.; Berry, Christopher J.] Savannah River Natl Lab, Aiken, SC 29808 USA. [Wade, Arielle; Simpson, Waltena] South Carolina State Univ, Orangeburg, NY USA. RP Brigmon, RL (reprint author), Savannah River Natl Lab, Aiken, SC 29808 USA. EM r03.brigmon@srnl.doe.gov FU U.S. Department of Energy [DE-AC09-08SR22470]; Savannah River National Laboratory; Department of Energy (National Nuclear Security Administration) [DE-EM00000594] FX The research reported here was accomplished under contract DE-AC09-08SR22470 with the U.S. Department of Energy and the Savannah River National Laboratory. In addition, this material is based upon work supported by the Department of Energy (National Nuclear Security Administration) under Award Number(s) (DE-EM00000594). NR 28 TC 0 Z9 0 U1 6 U2 6 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 1532-0383 EI 1549-7887 J9 SOIL SEDIMENT CONTAM JI Soil. Sediment. Contam. PY 2016 VL 25 IS 3 BP 241 EP 255 DI 10.1080/15320383.2015.1020408 PG 15 WC Environmental Sciences SC Environmental Sciences & Ecology GA DL7WK UT WOS:000375850900001 ER PT J AU Ito, A Inatomi, M Huntzinger, DN Schwalm, C Michalak, AM Cook, R King, AW Mao, JF Wei, YX Mac Post, W Wang, WL Arain, MA Huang, S Hayes, DJ Ricciuto, DM Shi, XY Huang, MY Lei, HM Tian, HQ Lu, CQ Yang, J Tao, B Jain, A Poulter, B Peng, SS Ciais, P Fisher, JB Parazoo, N Schaefer, K Peng, CH Zeng, N Zhao, F AF Ito, Akihiko Inatomi, Motoko Huntzinger, Deborah N. Schwalm, Christopher Michalak, Anna M. Cook, Robert King, Anthony W. Mao, Jiafu Wei, Yaxing Mac Post, W. Wang, Weile Arain, M. Altaf Huang, Suo Hayes, Daniel J. Ricciuto, Daniel M. Shi, Xiaoying Huang, Maoyi Lei, Huimin Tian, Hanqin Lu, Chaoqun Yang, Jia Tao, Bo Jain, Atul Poulter, Benjamin Peng, Shushi Ciais, Philippe Fisher, Joshua B. Parazoo, Nicholas Schaefer, Kevin Peng, Changhui Zeng, Ning Zhao, Fang TI Decadal trends in the seasonal-cycle amplitude of terrestrial CO2 exchange resulting from the ensemble of terrestrial biosphere models SO TELLUS SERIES B-CHEMICAL AND PHYSICAL METEOROLOGY LA English DT Article DE atmospheric carbon dioxide; carbon cycle; climate change; land-use change; seasonal cycle; terrestrial ecosystem ID PROGRAM MULTISCALE SYNTHESIS; GLOBAL VEGETATION MODEL; ATMOSPHERIC CO2; CARBON-CYCLE; NORTHERN ECOSYSTEMS; INTERCOMPARISON PROJECT; FOREST PHENOLOGY; PLANT GEOGRAPHY; GROWING-SEASON; MAUNA-LOA AB The seasonal-cycle amplitude (SCA) of the atmosphere-ecosystem carbon dioxide (CO2) exchange rate is a useful metric of the responsiveness of the terrestrial biosphere to environmental variations. It is unclear, however, what underlying mechanisms are responsible for the observed increasing trend of SCA in atmospheric CO2 concentration. Using output data from the Multi-scale Terrestrial Model Intercomparison Project (MsTMIP), we investigated how well the SCA of atmosphere-ecosystem CO2 exchange was simulated with 15 contemporary terrestrial ecosystem models during the period 1901-2010. Also, we made attempt to evaluate the contributions of potential mechanisms such as atmospheric CO2, climate, land-use, and nitrogen deposition, through factorial experiments using different combinations of forcing data. Under contemporary conditions, the simulated global-scale SCA of the cumulative net ecosystem carbon flux of most models was comparable in magnitude with the SCA of atmospheric CO2 concentrations. Results from factorial simulation experiments showed that elevated atmospheric CO2 exerted a strong influence on the seasonality amplification. When the model considered not only climate change but also land-use and atmospheric CO2 changes, the majority of the models showed amplification trends of the SCAs of photosynthesis, respiration, and net ecosystem production (+0.19 % to +0.50 % yr(-1)). In the case of land- use change, it was difficult to separate the contribution of agricultural management to SCA because of inadequacies in both the data and models. The simulated amplification of SCA was approximately consistent with the observational evidence of the SCA in atmospheric CO2 concentrations. Large inter-model differences remained, however, in the simulated global tendencies and spatial patterns of CO2 exchanges. Further studies are required to identify a consistent explanation for the simulated and observed amplification trends, including their underlying mechanisms. Nevertheless, this study implied that monitoring of ecosystem seasonality would provide useful insights concerning ecosystem dynamics. C1 [Ito, Akihiko] Natl Inst Environm Studies, Ctr Global Environm Res, Tsukuba, Ibaraki, Japan. [Ito, Akihiko] Japan Agcy Marine Earth Sci & Technol, Yokohama, Kanagawa, Japan. [Inatomi, Motoko] Ibaraki Univ, Dept Agr, Ami, Ibaraki 30003, Japan. [Huntzinger, Deborah N.; Schwalm, Christopher] No Arizona Univ, Sch Earth Sci & Environm Sustainabil, Flagstaff, AZ 86011 USA. [Schwalm, Christopher] Woods Hole Res Ctr, Falmouth, MA USA. [Michalak, Anna M.] Carnegie Inst Sci, Stanford, CA USA. [Cook, Robert; King, Anthony W.; Mao, Jiafu; Wei, Yaxing; Mac Post, W.; Hayes, Daniel J.; Ricciuto, Daniel M.; Shi, Xiaoying] Oak Ridge Natl Lab, Div Environm Sci, POB 2008, Oak Ridge, TN 37831 USA. [Cook, Robert; King, Anthony W.; Mao, Jiafu; Wei, Yaxing; Mac Post, W.; Hayes, Daniel J.; Ricciuto, Daniel M.; Shi, Xiaoying] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN USA. [Wang, Weile] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA. [Arain, M. Altaf; Huang, Suo] McMaster Univ, McMaster Ctr Climate Change, Sch Geog & Earth Sci, Hamilton, ON, Canada. [Huang, Maoyi] Pacific NW Natl Lab, Richland, WA 99352 USA. [Lei, Huimin] Tsinghua Univ, Beijing 100084, Peoples R China. [Tian, Hanqin; Yang, Jia; Tao, Bo] Auburn Univ, Int Ctr Climate & Global Change Res, Auburn, AL 36849 USA. [Tian, Hanqin; Yang, Jia; Tao, Bo] Auburn Univ, Sch Forestry & Wildlife Sci, Auburn, AL 36849 USA. [Lu, Chaoqun] Iowa State Univ, Dept Ecol Evolut & Organismal Biol, Ames, IA USA. [Jain, Atul] Univ Illinois, Urbana, IL 61801 USA. [Poulter, Benjamin] Montana State Univ, Bozeman, MT 59717 USA. [Peng, Shushi; Ciais, Philippe] Lab Sci Climat & Environm, Gif Sur Yvette, France. [Fisher, Joshua B.; Parazoo, Nicholas] CALTECH, Jet Prop Lab, Pasadena, CA 91125 USA. [Schaefer, Kevin] Natl Snow & Ice Data Ctr, Boulder, CO USA. [Peng, Changhui] Univ Quebec, Inst Environm Sci, Dept Biol Sci, Montreal, PQ H3C 3P8, Canada. [Peng, Changhui] Northwest A&F Univ, Coll Forestry, Lab Ecol Forecasting & Global Change, Yangling, Shaanxi, Peoples R China. [Zeng, Ning; Zhao, Fang] Univ Maryland, College Pk, MD 20742 USA. RP Ito, A (reprint author), Natl Inst Environm Studies, Ctr Global Environm Res, Tsukuba, Ibaraki, Japan.; Ito, A (reprint author), Japan Agcy Marine Earth Sci & Technol, Yokohama, Kanagawa, Japan. EM itoh@nies.go.jp RI Ricciuto, Daniel/I-3659-2016; Zeng, Ning/A-3130-2008; Lei, Huimin/H-9596-2015; Yang, Jia/A-6483-2012; Huang, Maoyi/I-8599-2012; Mao, Jiafu/B-9689-2012; Jain, Atul/D-2851-2016 OI Ricciuto, Daniel/0000-0002-3668-3021; Zeng, Ning/0000-0002-7489-7629; Lei, Huimin/0000-0002-1175-2334; Yang, Jia/0000-0003-2019-9603; Huang, Maoyi/0000-0001-9154-9485; Mao, Jiafu/0000-0002-2050-7373; Jain, Atul/0000-0002-4051-3228 FU NASA ROSES Grant [NNX10AG01A, NNH10AN681]; Natural Sciences and Engineering Research Council (NSERC); US Department of Energy (DOE), Office of Science, Biological and Environmental Research; DOE [DE-AC05-00OR22725]; U.S. DOE, Office of Science, Biological and Environmental Research (BER) through the Earth System Modeling program; U.S. DOE-BER; U.S. DOE-BER through the Subsurface Biogeochemical Research Program (SBR) as part of the SBR Scientific Focus Area (SFA) at the Pacific Northwest National Laboratory (PNNL); U.S. DOE [DE-AC05-76RLO1830]; NASA [NNX11AD47G, NNX14AF93G, NNX08AL73G, NNX14AO73G, NNX10AU06G, NNG04GM39C]; NSF [AGS-1243232, AGS-1243220, CNH-1210360]; US DOE National Institute for Climate Change Research [DUKE-UN-07-SC-NICCR-1014]; US EPA STAR program [2004-STAR-L1]; GhG Europe FP7 grant; US DOE, Office of Science, Biological and Environmental Research; National Basic Research Program of China [2013CB956602]; National Science and Engineering Research Council of Canada (NSERC); KAKENHI Grant by the Japan Society for the Promotion of Science [26281014] FX Funding for the Multi-scale synthesis and Terrestrial Model Intercomparison Project (MsTMIP; www.nacp.ornl.gov/MsTMIP.shtm) activity was provided through NASA ROSES Grant #NNX10AG01A. Data management support for preparing, documenting and distributing model driver and output data was performed by the Modeling and Synthesis Thematic Data Center at Oak Ridge National Laboratory (ORNL; www.nacp.ornl.gov), with funding through NASA ROSES Grant #NNH10AN681. Finalized MsTMIP data products are archived at the ORNL DAAC (www.daac.ornl.gov).; CLASS-CTEM-N+: CLASS and CTEM models were originally developed by the Climate Research Branch and Canadian Centre for Climate Modelling and Analysis (CCCMa) of Environment Canada, respectively. MsTMIP related work was funded by the Natural Sciences and Engineering Research Council (NSERC) grants. Computational support was provided by the SHARCNET.; CLM4 research is supported in part by the US Department of Energy (DOE), Office of Science, Biological and Environmental Research. Oak Ridge National Laboratory is managed by UT-BATTELLE for DOE under contract DE-AC05-00OR22725.; CLM4VIC simulations were supported in part by the U.S. DOE, Office of Science, Biological and Environmental Research (BER) through the Earth System Modeling program and performed using the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the U.S. DOE-BER and located at Pacific Northwest National Laboratory (PNNL). Participation of M. Huang in the MsTMIP synthesis is supported by the U.S. DOE-BER through the Subsurface Biogeochemical Research Program (SBR) as part of the SBR Scientific Focus Area (SFA) at the Pacific Northwest National Laboratory (PNNL). PNNL is operated for the U.S. DOE by BATTELLE Memorial Institute under contract DE-AC05-76RLO1830.; DLEM developed in International Center for Climate and Global Change Research, Auburn University, has been supported by NASA grants (NNX11AD47G; NNX14AF93G, NNX08AL73G, NNX14AO73G, NNX10AU06G, NNG04GM39C), NSF grants (AGS-1243232, AGS-1243220, CNH-1210360), US DOE National Institute for Climate Change Research (DUKE-UN-07-SC-NICCR-1014) and US EPA STAR program (2004-STAR-L1).; ORCHIDEE is a global land surface model developed at the IPSL institute in France. The simulations were performed with the support of the GhG Europe FP7 grant with computing facilities provided by 'LSCE' or 'TGCC'.; TEM6 research is supported in part by the US DOE, Office of Science, Biological and Environmental Research.; TRIPLEX-GHG was developed at University of Quebec at Montreal (Canada) and Northwest A&F University (China) and has been supported by the National Basic Research Program of China (2013CB956602) and the National Science and Engineering Research Council of Canada (NSERC) Discover Grant.; This study was supported by KAKENHI Grant No. 26281014 by the Japan Society for the Promotion of Science. NR 69 TC 3 Z9 3 U1 14 U2 29 PU CO-ACTION PUBLISHING PI JARFALLA PA RIPVAGEN 7, JARFALLA, SE-175 64, SWEDEN SN 0280-6509 EI 1600-0889 J9 TELLUS B JI Tellus Ser. B-Chem. Phys. Meteorol. PY 2016 VL 68 AR 28968 DI 10.3402/tellusb.v68.28968 PG 20 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DL8FH UT WOS:000375875700001 ER PT J AU Toso, DB Javed, MM Czornyj, E Gunsalus, RP Zhou, ZH AF Toso, Daniel B. Javed, Muhammad Mohsin Czornyj, Elizabeth Gunsalus, Robert P. Zhou, Z. Hong TI Discovery and Characterization of Iron Sulfide and Polyphosphate Bodies Coexisting in Archaeoglobus fulgidus Cells SO ARCHAEA-AN INTERNATIONAL MICROBIOLOGICAL JOURNAL LA English DT Article ID INORGANIC POLYPHOSPHATE; HYPERTHERMOPHILIC ARCHAEA; NORTH-SEA; ARCHAEBACTERIA; THIOSULFATE; METABOLISM; GRANULES; GROWTH AB Inorganic storage granules have long been recognized in bacterial and eukaryotic cells but were only recently identified in archaeal cells. Here, we report the cellular organization and chemical compositions of storage granules in the Euryarchaeon, Archaeoglobus fulgidus strain VC16, a hyperthermophilic, anaerobic, and sulfate-reducing microorganism. Dense granules were apparent in A. fulgidus cells imaged by cryo electron microscopy (cryoEM) but not so by negative stain electron microscopy. Cryo electron tomography (cryoET) revealed that each cell contains one to several dense granules located near the cell membrane. Energy dispersive X-ray (EDX) spectroscopy and scanning transmission electron microscopy (STEM) show that, surprisingly, each cell contains not just one but often two types of granules with different elemental compositions. One type, named iron sulfide body (ISB), is composed mainly of the elements iron and sulfur plus copper; and the other one, called polyphosphate body (PPB), is composed of phosphorus and oxygen plus magnesium, calcium, and aluminum. PPBs are likely used for energy storage and/or metal sequestration/detoxification. ISBs could result from the reduction of sulfate to sulfide via anaerobic energy harvesting pathways and may be associated with energy and/or metal storage or detoxification. The exceptional ability of these archaeal cells to sequester different elements may have novel bioengineering applications. C1 [Toso, Daniel B.; Javed, Muhammad Mohsin; Czornyj, Elizabeth; Gunsalus, Robert P.; Zhou, Z. Hong] Univ Calif Los Angeles, Dept Microbiol Mol Genet & Immunol, Los Angeles, CA 90095 USA. [Toso, Daniel B.; Zhou, Z. Hong] Univ Calif Los Angeles, Calif NanoSyst Inst, Electron Imaging Ctr Nanomachines, Los Angeles, CA 90095 USA. [Toso, Daniel B.; Zhou, Z. Hong] Univ Calif Los Angeles, UCLA Biomed Engn Interdept Program, Los Angeles, CA 90095 USA. [Javed, Muhammad Mohsin] Govt Coll Univ, Inst Ind Biotechnol, Lahore 54000, Pakistan. [Gunsalus, Robert P.] Univ Calif Los Angeles, UCLA DOE Inst Genom & Prote, Los Angeles, CA 90095 USA. RP Gunsalus, RP; Zhou, ZH (reprint author), Univ Calif Los Angeles, Dept Microbiol Mol Genet & Immunol, Los Angeles, CA 90095 USA.; Zhou, ZH (reprint author), Univ Calif Los Angeles, Calif NanoSyst Inst, Electron Imaging Ctr Nanomachines, Los Angeles, CA 90095 USA.; Zhou, ZH (reprint author), Univ Calif Los Angeles, UCLA Biomed Engn Interdept Program, Los Angeles, CA 90095 USA.; Gunsalus, RP (reprint author), Univ Calif Los Angeles, UCLA DOE Inst Genom & Prote, Los Angeles, CA 90095 USA. EM robg@microbio.ucla.edu; hong.zhou@ucla.edu FU U.S. Department of Energy Office of Science, Office of Biological and Environmental Research program [DE-FC02-02ER63421]; Department of Energy Biosciences Division grant [DE-FG03-86ER13498]; National Institutes of Health [GM071940]; NIH [1S10RR23057] FX This material is based upon work supported by the U.S. Department of Energy Office of Science, Office of Biological and Environmental Research program under Award no. DE-FC02-02ER63421, the Department of Energy Biosciences Division grant Award no. DE-FG03-86ER13498 to Robert P. Gunsalus, and the National Institutes of Health Grant no. GM071940 to Z. Hong Zhou. The authors acknowledge the use of electron microscopy facilities at the UCLA Electron Imaging Center for Nanomachines in California NanoSystems Institute (CNSI) supported by NIH (1S10RR23057 to Z. Hong Zhou). NR 31 TC 0 Z9 0 U1 2 U2 7 PU HINDAWI PUBLISHING CORP PI NEW YORK PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA SN 1472-3646 EI 1472-3654 J9 ARCHAEA JI Archaea PY 2016 AR 4706532 DI 10.1155/2016/4706532 PG 11 WC Microbiology SC Microbiology GA DK9PR UT WOS:000375264000001 ER PT J AU Kulawik, S Wunch, D O'Dell, C Frankenberg, C Reuter, M Oda, T Chevallier, F Sherlock, V Buchwitz, M Osterman, G Miller, CE Wennberg, PO Griffith, D Morino, I Dubey, MK Deutscher, NM Notholt, J Hase, F Warneke, T Sussmann, R Robinson, J Strong, K Schneider, M De Maziere, M Shiomi, K Feist, DG Iraci, LT Wolf, J AF Kulawik, Susan Wunch, Debra O'Dell, Christopher Frankenberg, Christian Reuter, Maximilian Oda, Tomohiro Chevallier, Frederic Sherlock, Vanessa Buchwitz, Michael Osterman, Greg Miller, Charles E. Wennberg, Paul O. Griffith, David Morino, Isamu Dubey, Manvendra K. Deutscher, Nicholas M. Notholt, Justus Hase, Frank Warneke, Thorsten Sussmann, Ralf Robinson, John Strong, Kimberly Schneider, Matthias De Maziere, Martine Shiomi, Kei Feist, Dietrich G. Iraci, Laura T. Wolf, Joyce TI Consistent evaluation of ACOS-GOSAT, BESD-SCIAMACHY, CarbonTracker, and MACC through comparisons to TCCON SO ATMOSPHERIC MEASUREMENT TECHNIQUES LA English DT Article ID COLUMN OBSERVING NETWORK; ATMOSPHERIC CO2; CARBON-DIOXIDE; RETRIEVAL ALGORITHM; SURFACE FLUXES; X-CO2 DATA; SATELLITE; MODEL; CYCLE; TRANSPORT AB Consistent validation of satellite CO2 estimates is a prerequisite for using multiple satellite CO2 measurements for joint flux inversion, and for establishing an accurate long-term atmospheric CO2 data record. Harmonizing satellite CO2 measurements is particularly important since the differences in instruments, observing geometries, sampling strategies, etc. imbue different measurement characteristics in the various satellite CO2 data products. We focus on validating model and satellite observation attributes that impact flux estimates and CO2 assimilation, including accurate error estimates, correlated and random errors, overall biases, biases by season and latitude, the impact of coincidence criteria, validation of seasonal cycle phase and amplitude, yearly growth, and daily variability. We evaluate dry-air mole fraction (X-CO2) for Greenhouse gases Observing SATellite (GOSAT) (Atmospheric CO2 Observations from Space, ACOS b3.5) and SCanning Imaging Absorption spectroMeter for Atmospheric CHartographY (SCIAMACHY) (Bremen Optimal Estimation DOAS, BESD v2.00.08) as well as the CarbonTracker (CT2013b) simulated CO2 mole fraction fields and the Monitoring Atmospheric Composition and Climate (MACC) CO2 inversion system (v13.1) and compare these to Total Carbon Column Observing Network (TCCON) observations (GGG2012/2014). We find standard deviations of 0.9, 0.9, 1.7, and 2.1 ppm vs. TCCON for CT2013b, MACC, GOSAT, and SCIAMACHY, respectively, with the single observation errors 1.9 and 0.9 times the predicted errors for GOSAT and SCIAMACHY, respectively. We quantify how satellite error drops with data averaging by interpreting according to error(2) = a(2) + b(2) / n (with n being the number of observations averaged, a the systematic (correlated) errors, and b the random (uncorrelated) errors). a and b are estimated by satellites, coincidence criteria, and hemisphere. Biases at individual stations have year-to-year variability of similar to 0.3 ppm, with biases larger than the TCCON-predicted bias uncertainty of 0.4 ppm at many stations. We find that GOSAT and CT2013b underpredict the seasonal cycle amplitude in the Northern Hemisphere (NH) between 46 and 53 degrees N, MACC overpredicts between 26 and 37 ffi N, and CT2013b underpredicts the seasonal cycle amplitude in the Southern Hemisphere (SH). The seasonal cycle phase indicates whether a data set or model lags another data set in time. We find that the GOSAT measurements improve the seasonal cycle phase substantially over the prior while SCIAMACHY measurements improve the phase significantly for just two of seven sites. The models reproduce the measured seasonal cycle phase well except for at Lauder_125HR (CT2013b) and Darwin (MACC). We compare the variability within 1 day between TCCON and models in JJA; there is correlation between 0.2 and 0.8 in the NH, with models showing 10-50% the variability of TCCON at different stations and CT2013b showing more variability than MACC. This paper highlights findings that provide inputs to estimate flux errors in model assimilations, and places where models and satellites need further investigation, e.g., the SH for models and 4567 ffi N for GOSAT and CT2013b. C1 [Kulawik, Susan] Bay Area Environm Res Inst, Sonoma, CA 95476 USA. [Wunch, Debra; Frankenberg, Christian; Wennberg, Paul O.] CALTECH, Pasadena, CA 91125 USA. [O'Dell, Christopher] Colorado State Univ, Ft Collins, CO 80523 USA. [Frankenberg, Christian; Osterman, Greg; Miller, Charles E.; Wolf, Joyce] CALTECH, Jet Prop Lab, Pasadena, CA 91125 USA. [Reuter, Maximilian; Buchwitz, Michael; Deutscher, Nicholas M.; Notholt, Justus; Warneke, Thorsten] Univ Bremen, Inst Environm Phys, D-28359 Bremen, Germany. [Oda, Tomohiro] Univ Space Res Assoc, Goddard Earth Sci Technol & Res, Columbia, MD USA. [Oda, Tomohiro] NASA, Goddard Space Flight Ctr, Global Modeling & Assimilat Off, Greenbelt, MD USA. [Chevallier, Frederic; Sherlock, Vanessa] Meteorol Dynam Lab, Palaiseau, France. [Sherlock, Vanessa; Robinson, John] Natl Inst Water & Atmospher Res, Wellington, New Zealand. [Sherlock, Vanessa; Robinson, John] Natl Inst Water & Atmospher Res, Lauder, New Zealand. [Griffith, David; Deutscher, Nicholas M.] Univ Wollongong, Wollongong, NSW, Australia. [Morino, Isamu] Natl Inst Environm Studies NIES, Ctr Global Environm Res, Tsukuba, Ibaraki, Japan. [Dubey, Manvendra K.; Schneider, Matthias] Los Alamos Natl Lab, Earth & Environm Sci, Los Alamos, NM 87545 USA. [Hase, Frank; Sussmann, Ralf] Inst Meteorol & Climate Res IMK ASF, Karlsruhe Inst Technol, Karlsruhe, Germany. [Strong, Kimberly] Univ Toronto, Dept Phys, Toronto, ON, Canada. [De Maziere, Martine] Royal Belgian Inst Space Aeron, Brussels, Belgium. [Shiomi, Kei] Japan Aerosp Explorat Agcy, Earth Observat Res Ctr, Tsukuba, Ibaraki, Japan. [Feist, Dietrich G.] Max Planck Inst Biogeochem, D-07745 Jena, Germany. [Iraci, Laura T.] NASA, Ames Res Ctr, Atmospher Sci Branch, Moffett Field, CA 94035 USA. RP Kulawik, S (reprint author), Bay Area Environm Res Inst, Sonoma, CA 95476 USA. EM susan.s.kulawik@nasa.gov RI Dubey, Manvendra/E-3949-2010; Morino, Isamu/K-1033-2014; Feist, Dietrich/B-6489-2013; Reuter, Maximilian/L-3752-2014; Schneider, Matthias/B-1441-2013; Sussmann, Ralf/K-3999-2012; Frankenberg, Christian/A-2944-2013; Notholt, Justus/P-4520-2016 OI Dubey, Manvendra/0000-0002-3492-790X; Morino, Isamu/0000-0003-2720-1569; Feist, Dietrich/0000-0002-5890-6687; Reuter, Maximilian/0000-0001-9141-3895; Frankenberg, Christian/0000-0002-0546-5857; Notholt, Justus/0000-0002-3324-885X FU NASA Roses ESDR-ERR [10/10-ESDRERR10-0031]; ESA (GHG-CCI project of ESA's Climate Change Initiative); University and state of Bremen; LANL-LDRD [20110081DR]; EU H2020 Programme (MACC III) [630080] FX Funded by NASA Roses ESDR-ERR 10/10-ESDRERR10-0031, "Estimation of biases and errors of CO2 satellite observations from AIRS, GOSAT, SCIAMACHY, TES, and OCO-2".; Maximilian Reuter and Michael Buchwitz received funding from ESA (GHG-CCI project of ESA's Climate Change Initiative) and from the University and state of Bremen.; Manvendra K. Dubey is grateful for the funding for monitoring at Four Corners by LANL-LDRD, 20110081DR.; Frederic Chevallier received funding from the EU H2020 Programme (grant agreement no. 630080, MACC III). NCEP Reanalysis data used in dynamic coincidence criteria were provided by the NOAA/OAR/ESRL PSD, Boulder, Colorado, USA, from their website at http://www.esrl.noaa.gov/psd/. Thanks to Andrew R. Jacobson for help with CarbonTracker. NR 60 TC 10 Z9 10 U1 8 U2 26 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1867-1381 EI 1867-8548 J9 ATMOS MEAS TECH JI Atmos. Meas. Tech. PY 2016 VL 9 IS 2 BP 683 EP 709 DI 10.5194/amt-9-683-2016 PG 27 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DL4MS UT WOS:000375612000023 ER PT J AU de Boer, G Palo, S Argrow, B LoDolce, G Mack, J Gao, RS Telg, H Trussel, C Fromm, J Long, CN Bland, G Maslanik, J Schmid, B Hock, T AF de Boer, Gijs Palo, Scott Argrow, Brian LoDolce, Gabriel Mack, James Gao, Ru-Shan Telg, Hagen Trussel, Cameron Fromm, Joshua Long, Charles N. Bland, Geoff Maslanik, James Schmid, Beat Hock, Terry TI The Pilatus unmanned aircraft system for lower atmospheric research SO ATMOSPHERIC MEASUREMENT TECHNIQUES LA English DT Article ID AERIAL VEHICLE; BOUNDARY-LAYER; AEROSOLS; DISTRIBUTIONS; TROPOSPHERE; RADIATION; TRANSPORT; PROFILES; DESIGN; UAS AB This paper presents details of the University of Colorado (CU) "Pilatus" unmanned research aircraft, assembled to provide measurements of aerosols, radiation and thermodynamics in the lower troposphere. This aircraft has a wingspan of 3.2m and a maximum take-off weight of 25 kg, and it is powered by an electric motor to reduce engine exhaust and concerns about carburetor icing. It carries instrumentation to make measurements of broadband up-and downwelling shortwave and longwave radiation, aerosol particle size distribution, atmospheric temperature, relative humidity and pressure and to collect video of flights for subsequent analysis of atmospheric conditions during flight. In order to make the shortwave radiation measurements, care was taken to carefully position a high-quality compact inertial measurement unit (IMU) and characterize the attitude of the aircraft and its orientation to the upward-looking radiation sensor. Using measurements from both of these sensors, a correction is applied to the raw radiometer measurements to correct for aircraft attitude and sensor tilt relative to the sun. The data acquisition system was designed from scratch based on a set of key driving requirements to accommodate the variety of sensors deployed. Initial test flights completed in Colorado provide promising results with measurements from the radiation sensors agreeing with those from a nearby surface site. Additionally, estimates of surface albedo from onboard sensors were consistent with local surface conditions, including melting snow and bright runway surface. Aerosol size distributions collected are internally consistent and have previously been shown to agree well with larger, surface-based instrumentation. Finally the atmospheric state measurements evolve as expected, with the near-surface atmosphere warming over time as the day goes on, and the atmospheric relative humidity decreasing with increased temperature. No directional bias on measured temperature, as might be expected due to uneven heating of the sensor housing over the course of a racetrack pattern, was detected. The results from these flights indicate that the CU Pilatus platform is capable of performing research-grade lower tropospheric measurement missions. C1 [de Boer, Gijs; Palo, Scott; Argrow, Brian; LoDolce, Gabriel; Mack, James; Telg, Hagen; Trussel, Cameron; Fromm, Joshua; Long, Charles N.; Maslanik, James] Univ Colorado, Boulder, CO 80309 USA. [de Boer, Gijs; Gao, Ru-Shan; Long, Charles N.] NOAA, Earth Syst Res Lab, Boulder, CO USA. [Bland, Geoff] NASA, Wallops Flight Facil, Wallops Isl, VA USA. [Schmid, Beat] Pacific NW Natl Lab, Richland, WA 99352 USA. [Hock, Terry] Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80307 USA. RP de Boer, G (reprint author), Univ Colorado, Boulder, CO 80309 USA.; de Boer, G (reprint author), NOAA, Earth Syst Res Lab, Boulder, CO USA. EM gijs.deboer@colorado.edu RI Manager, CSD Publications/B-2789-2015; OI Telg, Hagen/0000-0002-4911-2703 FU United States Department of Energy (DOE) [DE-SC0011459] FX Funding for the development and upcoming deployment of the aircraft to Alaska is provided by the United States Department of Energy (DOE) Atmospheric System Research (ASR) and Atmospheric Radiation Measurement (ARM) programs under grant DE-SC0011459. Instrumentation for operations is on loan from the Pacific Northwest National Laboratory (CGR4s and SPN1s), the National Center for Atmospheric Research (PTH module), the National Oceanographic and Atmospheric Administration (POPS) and University of Colorado Research and Engineering Center for Unmanned Vehicles (VectorNav). We wish to thank Douglas Weibel and Tevis Nichols for their contributions to operation of the aircraft during test flights and Jack Elston for his input into the initial discussions for this project. NR 29 TC 0 Z9 0 U1 2 U2 6 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1867-1381 EI 1867-8548 J9 ATMOS MEAS TECH JI Atmos. Meas. Tech. PY 2016 VL 9 IS 4 BP 1845 EP 1857 DI 10.5194/amt-9-1845-2016 PG 13 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DL4OC UT WOS:000375616100029 ER PT J AU Knott, BC Crowley, MF Himmel, ME Zimmer, J Beckham, GT AF Knott, Brandon C. Crowley, Michael F. Himmel, Michael E. Zimmer, Jochen Beckham, Gregg T. TI Simulations of cellulose translocation in the bacterial cellulose synthase suggest a regulatory mechanism for the dimeric structure of cellulose SO CHEMICAL SCIENCE LA English DT Article ID GUI MEMBRANE-BUILDER; ACETOBACTER-XYLINUM; MOLECULAR-DYNAMICS; DI-GMP; BIOSYNTHESIS; CHARMM; PROTEIN; POLYMERIZATION; PROCESSIVITY; COMPLEXES AB The processive cycle of the bacterial cellulose synthase (Bcs) includes the addition of a single glucose moiety to the end of a growing cellulose chain followed by the translocation of the nascent chain across the plasma membrane. The mechanism of this translocation and its precise location within the processive cycle are not well understood. In particular, the molecular details of how a polymer (cellulose) whose basic structural unit is a dimer (cellobiose) can be constructed by adding one monomer (glucose) at a time are yet to be elucidated. Here, we have utilized molecular dynamics simulations and free energy calculations to the shed light on these questions. We find that translocation forward by one glucose unit is quite favorable energetically, giving a free energy stabilization of greater than 10 kcal mol(-1). In addition, there is only a small barrier to translocation, implying that translocation is not rate limiting within the Bcs processive cycle (given experimental rates for cellulose synthesis in vitro). Perhaps most significantly, our results also indicate that steric constraints at the transmembrane tunnel entrance regulate the dimeric structure of cellulose. Namely, when a glucose molecule is added to the cellulose chain in the same orientation as the acceptor glucose, the terminal glucose freely rotates upon forward motion, thus suggesting a regulatory mechanism for the dimeric structure of cellulose. We characterize both the conserved and non-conserved enzyme-polysaccharide interactions that drive translocation, and find that 20 of the 25 residues that strongly interact with the translocating cellulose chain in the simulations are well conserved, mostly with polar or aromatic side chains. Our results also allow for a dynamical analysis of the role of the so-called 'finger helix' in cellulose translocation that has been observed structurally. Taken together, these findings aid in the elucidation of the translocation steps of the Bcs processive cycle and may be widely relevant to polysaccharide synthesizing or degrading enzymes that couple catalysis with chain translocation. C1 [Knott, Brandon C.; Beckham, Gregg T.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Crowley, Michael F.; Himmel, Michael E.] Natl Renewable Energy Lab, Biosci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Zimmer, Jochen] Univ Virginia, Dept Mol Physiol & Biol Phys, Ctr Membrane Biol, Charlottesville, VA 22980 USA. RP Beckham, GT (reprint author), Natl Renewable Energy Lab, Natl Bioenergy Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM gregg.beckham@nrel.gov FU Center for Direct Catalytic Conversion of Biomass to Biofuels, an Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) [DE-SC0000997]; NREL LDRD program; National Institutes of Health [1R01GM101001] FX The authors thank Jerry Stahlberg and Steve Withers for helpful conversations. This research was primarily supported as part of the Center for Direct Catalytic Conversion of Biomass to Biofuels, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), under Award # DE-SC0000997. Additionally, BCK acknowledges the NREL Director's Postdoctoral Fellowship program for work to build the initial computational framework and MEH acknowledges funding from the NREL LDRD program for analysis to explain the glycan. ipping event. JZ acknowledges funding support from the National Institutes of Health grant number 1R01GM101001. NR 35 TC 0 Z9 0 U1 9 U2 10 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 2016 VL 7 IS 5 BP 3108 EP 3116 DI 10.1039/c5sc04558d PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA DK4AT UT WOS:000374859300019 PM 27143998 ER PT J AU Basu, D Mazumder, S Niklas, J Baydoun, H Wanniarachchi, D Shi, XT Staples, RJ Poluektov, O Schlegel, HB Verani, CN AF Basu, Debashis Mazumder, Shivnath Niklas, Jens Baydoun, Habib Wanniarachchi, Dakshika Shi, Xuetao Staples, Richard J. Poluektov, Oleg Schlegel, H. Bernhard Verani, Claudio N. TI Evaluation of the coordination preferences and catalytic pathways of heteroaxial cobalt oximes towards hydrogen generation SO CHEMICAL SCIENCE LA English DT Article ID MOLECULAR-ORBITAL METHODS; EVOLUTION ELECTROCATALYSTS; PHOTOCATALYTIC SYSTEMS; COBALOXIME CATALYSTS; LOW OVERPOTENTIALS; FUNCTIONAL MODELS; AQUEOUS PROTONS; RECENT PROGRESS; H-2 EVOLUTION; WATER AB Three new heteroaxial cobalt oxime catalysts, namely [Co-III(prdioxH)((4tBu)py)(Cl)]PF6 (1), [Co-III(prdioxH)((4Pyr)py)(Cl)]PF6 (2), and [Co-III(prdioxH)((4Bz)py)(Cl)]PF6 (3) have been studied. These species contain chloro and substituted tert-butyl/pyrrolidine/benzoyl-pyridino ligands axially coordinated to a trivalent cobalt ion bound to the N-4-oxime macrocycle (2E,2'E,3E,3'E)-3,3'-(propane-1,3-diylbis(azanylylidene))bis(butan-2-one)dioxime, abbreviated (prdioxH)(-) in its monoprotonated form. Emphasis was given to the spectroscopic investigation of the coordination preferences and spin configurations among the different 3d(6) Co-III, 3d(7) Co-II, and 3d(8) Co-I oxidation states of the metal, and to the catalytic proton reduction with an evaluation of the pathways for the generation of H-2 via Co-III-H- or Co-II-H- intermediates by mono and bimetallic routes. The strong field imposed by the (prdioxH)(-) ligand precludes the existence of high-spin configurations, and 6-coordinate geometry is favored by the Co-LS(III) species. Species 1 and 3 show a split Co-III/Co-II electrochemical wave associated with partial chemical conversion to a [Co-III(prdioxH)Cl-2] species, whereas 2 shows a single event. The reduction of these Co-III complexes yields Co-LS(II) and Co-LS(I) species in which the pyridine acts as the dominant axial ligand. In the presence of protons, the catalytically active Co-I species generates a Co-III-H- hydride species that reacts heterolytically with another proton to generate dihydrogen. The intermediacy of a trifluoroacetate-bound Co-III/Co-II couple in the catalytic mechanism is proposed. These results allow for a generalization of the behavior of heteroaxial cobalt macrocycles and serve as guidelines for the development of new catalysts based on macrocyclic frameworks. C1 [Basu, Debashis; Mazumder, Shivnath; Baydoun, Habib; Wanniarachchi, Dakshika; Shi, Xuetao; Schlegel, H. Bernhard; Verani, Claudio N.] Wayne State Univ, Dept Chem, Detroit, MI 48202 USA. [Niklas, Jens; Poluektov, Oleg] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Staples, Richard J.] Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA. RP Schlegel, HB; Verani, CN (reprint author), Wayne State Univ, Dept Chem, Detroit, MI 48202 USA. EM cnverani@chem.wayne.edu RI Niklas, Jens/I-8598-2016; OI Niklas, Jens/0000-0002-6462-2680; Staples, Richard/0000-0003-2760-769X FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy through the Single-Investigator and Small-Group Research (SISGR) - Solar Energy program [DE-SC0001907, DE-FG02-09ER16120]; 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 research was made possible by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy through the Single-Investigator and Small-Group Research (SISGR) - Solar Energy program grants DE-SC0001907 and DE-FG02-09ER16120 to C. N. V. and H. B. S., including financial support to D. B., S. M., H. B., D. W., and X. S. Work at the Argonne National Laboratory (J. N. and O. G. P.) was 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 number DE-AC02-06CH11357. D. B. and S. M. contributed equally to this work. We thank Prof. J. Endicott, WSU, for insightful discussions and suggestions. We also acknowledge the WSU-Computing Grid for high-level DFT calculations. NR 104 TC 4 Z9 4 U1 7 U2 21 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 2016 VL 7 IS 5 BP 3264 EP 3278 DI 10.1039/c5sc04214c PG 15 WC Chemistry, Multidisciplinary SC Chemistry GA DK4AT UT WOS:000374859300037 ER PT J AU Wang, Q Yu, C Zhang, CX Long, H Azarnoush, S Jin, YH Zhang, W AF Wang, Qi Yu, Chao Zhang, Chenxi Long, Hai Azarnoush, Setareh Jin, Yinghua Zhang, Wei TI Dynamic covalent synthesis of aryleneethynylene cages through alkyne metathesis: dimer, tetramer, or interlocked complex? SO CHEMICAL SCIENCE LA English DT Article ID ARYLENE ETHYNYLENE MACROCYCLES; CATALYST DESIGN; MOLECULAR CAGE; BOND FORMATION; CHEMISTRY; MOLYBDENUM; POLYMERS; SYMMETRY; HOSTS AB A dynamic covalent approach towards rigid aryleneethynylene covalent organic polyhedrons (COPs) was explored. Our study on the relationship of the COP structures and the geometry of their building blocks reveals that the topology of aryleneethynylene COPs strongly depends on the size of the building blocks. A tetramer (D-2h symmetric), dimer, or interlocked complex can be formed from monomers with the same face-to-edge angle but in different sizes. As alkyne metathesis is a self-exchange reaction and non-directional, the cyclooligomerization of multi-alkyne monomers involves both intramolecular cyclization and intermolecular metathesis reaction, resulting in complicated thermodynamic process disturbed by kinetic competition. Although a tetrahedron-shaped tetramer (T-d symmetric) has comparable thermodynamic stability to a D-2h symmetric tetramer, its formation is kinetically disfavored and was not observed experimentally. Aryleneethynylene COPs consist of purely unsaturated carbon backbones and exhibit large internal cavities, which would have interesting applications in host-guest chemistry and development of porous materials. C1 [Wang, Qi; Yu, Chao; Zhang, Chenxi; Azarnoush, Setareh; Jin, Yinghua; Zhang, Wei] Univ Colorado, Dept Chem & Biochem, Campus Box 215, Boulder, CO 80309 USA. [Long, Hai] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Jin, YH; Zhang, W (reprint author), Univ Colorado, Dept Chem & Biochem, Campus Box 215, Boulder, CO 80309 USA. EM yinghua.jin@colorado.edu; wei.zhang@colorado.edu RI Long, Hai/C-5838-2015; Yu, Chao/H-4788-2015 OI Yu, Chao/0000-0001-8062-9498 FU National Science Foundation [DMR-1055705]; University of Colorado Innovative Seed Grant; Office of Energy Efficiency and Renewable Energy of the U.S. Department of Energy [DE-AC36-08GO28308] FX We thank the National Science Foundation (DMR-1055705), and University of Colorado Innovative Seed Grant for the financial support of this research. This research used capabilities of the National Renewable Energy Laboratory Computational Sciences Center, which is supported by the Office of Energy Efficiency and Renewable Energy of the U.S. Department of Energy under Contract No. DE-AC36-08GO28308. NR 57 TC 9 Z9 9 U1 10 U2 19 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 2016 VL 7 IS 5 BP 3370 EP 3376 DI 10.1039/c5sc04977f PG 7 WC Chemistry, Multidisciplinary SC Chemistry GA DK4AT UT WOS:000374859300050 ER PT J AU D'Acchioli, JS Clark, DL Patmore, NJ Murillo, CA AF D'Acchioli, Jason S. Clark, David L. Patmore, Nathan J. Murillo, Carlos A. TI Malcolm H. Chisholm - A Memoir SO COMMENTS ON INORGANIC CHEMISTRY LA English DT Biographical-Item ID CONNECTING DIMOLYBDENUM REDOX; ELECTRONIC-STRUCTURES; QUADRUPLE BONDS; CHROMOPHORIC CENTERS; LIGANDS; UNITS; COMPLEXES; MODELS; STATE; MO C1 [D'Acchioli, Jason S.] Univ Wisconsin, Dept Chem, 2001 Fourth Ave, Stevens Point, WI 54481 USA. [Clark, David L.] Los Alamos Natl Lab, Los Alamos, NM USA. [Patmore, Nathan J.] Univ Huddersfield, Dept Chem Sci, Huddersfield HD1 3DH, W Yorkshire, England. [Murillo, Carlos A.] Texas A&M Univ, Dept Chem, College Stn, TX 77843 USA. [Murillo, Carlos A.] Univ Texas El Paso, Dept Chem, El Paso, TX 79968 USA. RP D'Acchioli, JS (reprint author), Univ Wisconsin, Dept Chem, 2001 Fourth Ave, Stevens Point, WI 54481 USA. EM jdacchio@uwsp.edu OI Patmore, Nathan/0000-0002-4910-966X NR 18 TC 0 Z9 0 U1 1 U2 3 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 0260-3594 EI 1548-9574 J9 COMMENT INORG CHEM JI Comments Inorganic Chem. PY 2016 VL 36 IS 4 BP 183 EP 195 DI 10.1080/02603594.2016.1144183 PG 13 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DK8BX UT WOS:000375153300001 ER PT J AU Sabyrov, K Penn, RL AF Sabyrov, Kairat Penn, R. Lee TI A kinetic model for two-step phase transformation of hydrothermally treated nanocrystalline anatase SO CRYSTENGCOMM LA English DT Article ID CRYSTAL-GROWTH; ORIENTED AGGREGATION; TIO2 NANOPARTICLES; TO-RUTILE; BIOMINERALIZATION; GENERATION; DEPENDENCE; PARTICLES; INTERFACE; STABILITY AB A kinetic model that enables quantitative assessment of the contribution to the rate of phase transformation by dissolution-precipitation and by interface-nucleation has been developed. Results demonstrate that, under highly acidic, hydrothermal conditions, anatase phase transforms to rutile predominantly by dissolution-precipitation, presumably due to the comparatively high solubility of TiO2 at 250 degrees C and pH 1.0. In contrast, the phase transformation is dominated by interface-nucleation at pH 3.0, at which the solubility of TiO2 is substantially lower. Furthermore, kinetic data for the phase transformation at the intermediate pH of 2.2 were fit poorly by the interface-nucleation and dissolution-precipitation models individually but fit well using the new kinetic model. Generally speaking, interface-nucleation plays a critical role during the early stages of the transformation, regardless of pH, whereas dissolution-precipitation dominates the later stages of the transformation. The contribution to the rate of rutile production by dissolution-precipitation is the greatest under conditions of higher titania solubility. However, even under conditions of higher titania solubility, results are consistent with interface-nucleation playing a crucial role in producing the initial rutile crystallites, which subsequently grow by dissolution-precipitation. Transmission electron microscopy results are consistent with the results obtained by the new model. Thus, new insights into the mechanism of the anatase to rutile phase transformation under hydrothermal conditions are gained, enabling quantitative assessment of the contribution by interface-nucleation. C1 [Sabyrov, Kairat] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Penn, R. Lee] Univ Minnesota, Dept Chem, 207 Pleasant St SE, Minneapolis, MN 55455 USA. RP Penn, RL (reprint author), Univ Minnesota, Dept Chem, 207 Pleasant St SE, Minneapolis, MN 55455 USA. EM rleepenn@umn.edu FU University of Minnesota; Nanostructural Materials and Processes Program at the University of Minnesota; National Science Foundation [NSF-0957696]; NSF via the MRSEC program FX We thank University of Minnesota, the Nanostructural Materials and Processes Program at the University of Minnesota, and National Science Foundation (NSF-0957696) for their financial support. We acknowledge Characterization Facility at the University of Minnesota, a member of the NSF-funded Materials Research Facilities Network (www.mrfn.org) via the MRSEC program. KS would also like to acknowledge helpful discussion with Hengzhong Zhang at the Department of Earth and Planetary Science, University of California at Berkeley. NR 36 TC 0 Z9 0 U1 2 U2 4 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1466-8033 J9 CRYSTENGCOMM JI Crystengcomm PY 2016 VL 18 IS 17 BP 3033 EP 3039 DI 10.1039/c6ce00022c PG 7 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA DK5ZP UT WOS:000375000100006 ER PT J AU Lauterbach, L Gee, LB Pelmenschikov, V Jenney, FE Kamali, S Yoda, Y Adams, MWW Cramer, SP AF Lauterbach, Lars Gee, Leland B. Pelmenschikov, Vladimir Jenney, Francis E., Jr. Kamali, Saeed Yoda, Yoshitaka Adams, Michael W. W. Cramer, Stephen P. TI Characterization of the [3Fe-4S](0/1+) cluster from the D14C variant of Pyrococcus furiosus ferredoxin via combined NRVS and DFT analyses SO DALTON TRANSACTIONS LA English DT Article ID RESONANCE VIBRATIONAL SPECTROSCOPY; DENSITY-FUNCTIONAL THEORY; IRON-SULFUR CLUSTER; 4FE-4S CLUSTER; REORGANIZATION ENERGY; ELECTRONIC-STRUCTURE; ANGSTROM RESOLUTION; 4-IRON FERREDOXIN; NIFE HYDROGENASE; ACTIVE-SITE AB The D14C variant of Pyrococcus furiosus ferredoxin provides an extraordinary framework to investigate a [3Fe-4S] cluster at two oxidation levels and compare the results to its physiologic [4Fe-4S] counterpart in the very same protein. Our spectroscopic and computational study reveals vibrational property changes related to the electronic and structural aspects of both Fe-S clusters. C1 [Lauterbach, Lars; Gee, Leland B.; Kamali, Saeed; Cramer, Stephen P.] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA. [Lauterbach, Lars; Pelmenschikov, Vladimir] Tech Univ Berlin, Inst Chem, D-10623 Berlin, Germany. [Jenney, Francis E., Jr.] Philadelphia Coll Osteopath Med, Georgia Campus, Suwanee, GA 30024 USA. [Kamali, Saeed] Univ Tennessee, Inst Space, Dept Mech Aerosp & Biomed Engn, Tullahoma, TN 37388 USA. [Yoda, Yoshitaka] SPring 8, JASRI, Tokyo, Hyogo 6795198, Japan. [Adams, Michael W. W.] Univ Georgia, Dept Biochem & Mol Biol, Life Sci Bldg, Athens, GA 30602 USA. [Cramer, Stephen P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP Lauterbach, L (reprint author), Univ Calif Davis, Dept Chem, Davis, CA 95616 USA.; Lauterbach, L; Pelmenschikov, V (reprint author), Tech Univ Berlin, Inst Chem, D-10623 Berlin, Germany. EM lars.lauterbach@tu-berlin.de; pelmentschikov@tu-berlin.de RI Lauterbach, Lars/L-6671-2014 OI Lauterbach, Lars/0000-0002-6601-6473 FU Cluster of Excellence "Unifying Concepts in Catalysis" initiative of DFG; NIH [GM-65440] FX This work was supported by the Cluster of Excellence "Unifying Concepts in Catalysis" initiative of DFG (to L. L. and V. P.) and NIH grant number GM-65440 (to S. P. C. and L. B. G.). The preparation of ferredoxin samples was supported by the U.S. Department of Energy, Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences (DE-FG05-95ER20175 to M. W. W. A.). NRVS experiments were performed at BL09XU of SPring8 with the approval of JASRI (proposal no. 2014B1032). NR 43 TC 0 Z9 0 U1 8 U2 15 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 2016 VL 45 IS 17 BP 7215 EP 7219 DI 10.1039/c5dt04760a PG 5 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DK5ZX UT WOS:000375001000005 PM 27063792 ER PT J AU Trofanenko, J Williams-Jones, AE Simandl, GJ Migdisov, AA AF Trofanenko, J. Williams-Jones, A. E. Simandl, G. J. Migdisov, A. A. TI The Nature and Origin of the REE Mineralization in the Wicheeda Carbonatite, British Columbia, Canada SO ECONOMIC GEOLOGY LA English DT Article ID RARE-EARTH-ELEMENTS; STABLE-ISOTOPE FRACTIONATION; AMBA DONGAR CARBONATITE; 0.1 GPA PRESSURE; LIQUID IMMISCIBILITY; ELEVATED-TEMPERATURES; FLUID INCLUSIONS; JOIN CACO3-MGCO3; SICHUAN PROVINCE; EVOLUTION AB The Wicheeda carbonatite is a deformed plug or sill that hosts relatively high grade light rare earth elements (LREE) mineralization in the British Columbia alkaline province. It was emplaced within metasedimentary rocks belonging to the Kechika Group, which have been altered to potassic fenite near the intrusion and sodic fenite at greater distances from it. The intrusion comprises a ferroan dolomite carbonatite core, which passes gradationally outward into calcite carbonatite. The potentially economic BEE mineralization is hosted by the dolomite carbonatite. Three types of dolomite have been recognized. Dolomite 1 constitutes the bulk of the dolomite carbonatite, dolomite 2 replaced dolomite 1 near veins and vugs, and dolomite 3 occurs in veins and vugs together with the BEE mineralization. Carbon and oxygen isotope ratios indicate that the calcite carbonatite crystallized from a magma of mantle origin, that dolomite 1 is of primary igneous origin, that dolomite 2 has a largely igneous signature with a small hydrothermal component, and that dolomite 3 is of hydrothermal origin. The BEE minerals comprise BEE fluorocarbonates, ancylite-(Ce), and monazite-(Ce). In addition to dolomite 3, they occur with barite, molybdenite, pyrite, and thorite. Minor concentrations of niobium are present as magmatic pyrochlore in the calcite carbonatite. A model is proposed in which crystallization of calcite carbonatite preceded that of dolomite carbonatite. During crystallization of the latter, an aqueous-carbonic fluid was exsolved, which mobilized the BEE as chloride complexes into vugs and fractures in the dolomite carbonatite, where they precipitated mainly in response to the increase in pH that accompanied fluid-rock interaction and, in the case of the BEE fluorocarbonates, decreasing temperature. These fluids altered the host metasedimentary rock to potassic fenite adjacent to the carbonatite and, distal to it, they mixed with formational waters to produce sodic fenite. C1 [Trofanenko, J.; Williams-Jones, A. E.] McGill Univ, Dept Earth & Planetary Sci, Montreal, PQ H3A 0E8, Canada. [Simandl, G. J.] Minist Energy Mines & Nat Gas, British Columbia Geol Survey, Victoria, BC V8W 9N3, Canada. [Simandl, G. J.] Univ Victoria, Sch Earth & Ocean Sci, Victoria, BC V8P 5C2, Canada. [Migdisov, A. A.] Los Alamos Natl Lab, Earth & Environm Div, POB 1663,MS J535, Los Alamos, NM 87545 USA. RP Trofanenko, J (reprint author), McGill Univ, Dept Earth & Planetary Sci, Montreal, PQ H3A 0E8, Canada. EM anthony.williams-jones@mcgill.ca OI Migdisov, Artaches/0000-0001-7734-2082 FU Targeted Geoscience Initiative 4 of the Geological Survey of Canada FX Targeted Geoscience Initiative 4 of the Geological Survey of Canada funded this research. Access to the Wicheeda property was provided by Spectrum Mining Corporation, which also made chill core available for logging and sampling. Duncan Mackay assisted with the fieldwork; Chris Graf and Bob Lane shared their knowledge of the deposit with the authors. Reviews by Anton Chakhmouradian, Martin Smith, Bernhard Manfred Buhn, and Yasushi Watanabe significantly improved the manuscript. NR 86 TC 3 Z9 3 U1 4 U2 10 PU SOC ECONOMIC GEOLOGISTS, INC PI LITTLETON PA 7811 SCHAFFER PARKWAY, LITTLETON, CO 80127 USA SN 0361-0128 EI 1554-0774 J9 ECON GEOL JI Econ. Geol. PD JAN-FEB PY 2016 VL 111 IS 1 BP 199 EP 223 PG 25 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA DL0WP UT WOS:000375353600009 ER PT J AU Xiang, Y Liu, YL Liu, JY Bai, FF Liu, Y Huang, C AF Xiang, Yue Liu, Yilu Liu, Junyong Bai, Feifei Liu, Yong Huang, Cheng TI Investigation on Impacts of Alternative Generation Siting in Power Grids from the View of Complex Network Theory SO ELECTRIC POWER COMPONENTS AND SYSTEMS LA English DT Article DE alternative generation; siting; complex network theory; two-tuple linguistic decision ID UNCERTAINTIES; PLACEMENT; ENERGY AB In this article, the impacts of alternative generation integration in a power grid are discussed from the view of complex network theory. Using the improved complex network index, the structural performance of the system could be assessed in planning. Also, the distribution of load and generation are also considered in the modeling. Compared with the existing planning method, the proposed method can not only solve alternative generation units siting issues but also locate the corresponding conventional generation to be curtailed or replaced. Furthermore, as more information is obtained, e.g., related policy or cost parameters, a multi-objective comprehensive decision model is designed, the weight coefficient of which is determined by the two-tuple linguistic decision method. The proposed indices and models can effectively realize fast location and help improve the structural performance of the system with appropriate alternative generation integration. The models and methods are tested and verified by test cases. C1 [Xiang, Yue; Liu, Junyong] Sichuan Univ, Sch Elect Engn & Informat, 24 South Sect 1,Yihuan Rd, Chengdu 610065, Peoples R China. [Xiang, Yue; Liu, Yilu; Bai, Feifei; Liu, Yong] Univ Tennessee, Dept Elect & Comp Sci, Knoxville, TN USA. [Liu, Yilu] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Bai, Feifei] Southwest Jiaotong Univ, Sch Elect Engn, Chengdu, Peoples R China. [Huang, Cheng] Sichuan Univ, Coll Elect & Informat Engn, Chengdu 610064, Peoples R China. RP Xiang, Y (reprint author), Sichuan Univ, Sch Elect Engn & Informat, 24 South Sect 1,Yihuan Rd, Chengdu 610065, Peoples R China. EM exxyye@gmail.com NR 31 TC 0 Z9 0 U1 2 U2 3 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 1532-5008 EI 1532-5016 J9 ELECTR POW COMPO SYS JI Electr. Power Compon. Syst. PY 2016 VL 44 IS 7 BP 820 EP 831 DI 10.1080/15325008.2015.1137995 PG 12 WC Engineering, Electrical & Electronic SC Engineering GA DL0HF UT WOS:000375312400011 ER PT J AU Sousa, LD Jin, MJ Chundawat, SPS Bokade, V Tang, XY Azarpira, A Lu, FC Avci, U Humpula, J Uppugundla, N Gunawan, C Pattathil, S Cheh, AM Kothari, N Kumar, R Ralph, J Hahn, MG Wyman, CE Singh, S Simmons, BA Dale, BE Balan, V AF Sousa, Leonardo da Costa Jin, Mingjie Chundawat, Shishir P. S. Bokade, Vijay Tang, Xiaoyu Azarpira, Ali Lu, Fachuang Avci, Utku Humpula, James Uppugundla, Nirmal Gunawan, Christa Pattathil, Sivakumar Cheh, Albert M. Kothari, Ninad Kumar, Rajeev Ralph, John Hahn, Michael G. Wyman, Charles E. Singh, Seema Simmons, Blake A. Dale, Bruce E. Balan, Venkatesh TI Next-generation ammonia pretreatment enhances cellulosic biofuel production SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID LIQUID-AMMONIA; ENZYMATIC-HYDROLYSIS; IONIC LIQUID; DILUTE-ACID; LIGNIN; BIOMASS; DEPOLYMERIZATION; INHIBITION; FIBERS; MODEL AB A new liquid ammonia pretreatment methodology called Extractive Ammonia (EA) was developed to simultaneously convert native crystalline cellulose I-beta (CI) to a highly digestible cellulose IIII (CIII) allomorph and selectively extract up to B45% of the lignin from lignocellulosic biomass with near-quantitative retention of all polysaccharides. EA pretreated corn stover yielded a higher fermentable sugar yield compared to the older Ammonia Fiber Expansion (AFEX) process while using 60% lower enzyme loading. The EA process preserves extracted lignin functionalities, offering the potential to co-produce lignin-derived fuels and chemicals in the biorefinery. The single-stage EA fractionation process achieves high biofuel yields (18.2 kg ethanol per 100 kg untreated corn stover, dry weight basis), comparable to those achieved using ionic liquid pretreatments. The EA process achieves these ethanol yields at industrially-relevant conditions using low enzyme loading (7.5 mg protein per g glucan) and high solids loading (8% glucan, w/v). C1 [Sousa, Leonardo da Costa; Jin, Mingjie; Chundawat, Shishir P. S.; Humpula, James; Uppugundla, Nirmal; Gunawan, Christa; Dale, Bruce E.; Balan, Venkatesh] Michigan State Univ, Dept Chem Engn & Mat Sci, E Lansing, MI 48824 USA. [Sousa, Leonardo da Costa; Jin, Mingjie; Chundawat, Shishir P. S.; Humpula, James; Uppugundla, Nirmal; Gunawan, Christa; Dale, Bruce E.; Balan, Venkatesh] Michigan State Univ, US DOE, GLBRC, E Lansing, MI 48824 USA. [Jin, Mingjie] Nanjing Univ Sci & Technol, Sch Environm & Biol Engn, Nanjing 210094, Jiangsu, Peoples R China. [Chundawat, Shishir P. S.] Rutgers State Univ, Dept Chem & Biochem Engn, Piscataway, NJ 08854 USA. [Bokade, Vijay] Natl Chem Lab, Pune, Maharashtra, India. [Tang, Xiaoyu] Minist Agr, Biogas Inst, Chengdu 610041, Peoples R China. [Azarpira, Ali; Lu, Fachuang; Ralph, John] Univ Wisconsin, Wisconsin Energy Inst, Dept Biochem, Madison, WI 53726 USA. [Azarpira, Ali; Lu, Fachuang; Ralph, John] Univ Wisconsin, Wisconsin Energy Inst, US DOE, GLBRC, Madison, WI 53726 USA. [Avci, Utku; Pattathil, Sivakumar; Hahn, Michael G.] Univ Georgia, Complex Carbohydrate Res Ctr, 220 Riverbend Rd, Athens, GA 30602 USA. [Avci, Utku; Pattathil, Sivakumar; Hahn, Michael G.] Univ Georgia, BioEnergy Sci Ctr BESC, Athens, GA 30602 USA. [Cheh, Albert M.] Amer Univ, Dept Environm Sci, Washington, DC 20016 USA. [Cheh, Albert M.] Amer Univ, Dept Chem, Washington, DC 20016 USA. [Kothari, Ninad; Kumar, Rajeev; Wyman, Charles E.] Univ Calif Riverside, Dept Chem & Environm Engn, Ctr Environm Res & Technol CE CERT, Bourns Coll Engn,BioEnergy Sci Ctr BESC, Riverside, CA 92507 USA. [Singh, Seema; Simmons, Blake A.] Joint BioEnergy Inst JBEI, Deconstruct Div, Emeryville, CA 94608 USA. RP Sousa, LD; Dale, BE; Balan, V (reprint author), Michigan State Univ, Dept Chem Engn & Mat Sci, E Lansing, MI 48824 USA.; Sousa, LD; Dale, BE; Balan, V (reprint author), Michigan State Univ, US DOE, GLBRC, E Lansing, MI 48824 USA. EM sousaleo@egr.msu.edu; bdale@egr.msu.edu; balan@egr.msu.edu OI , Sivakumar Pattathil/0000-0003-3870-4137; Jin, Mingjie/0000-0002-9493-305X FU DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DEFC02-07ER64494]; DOE BioEnergy Science Center [DE-AC05-00OR22725]; DOE Joint BioEnergy Institute [DE-AC02-05CH11231]; National Science Foundation [1236120]; IUSSTF (New Delhi, India); Fundacao para a Ciencia e a Tecnologia (QREN/POPH) grant [SFRH/BD/62517/2009] FX Funding for this work was provided by the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science DEFC02-07ER64494), the DOE BioEnergy Science Center administered by Oak Ridge National Laboratory (DOE BER Office of Science DE-AC05-00OR22725) and the DOE Joint BioEnergy Institute administered by Lawrence Berkeley National Laboratory (DOE BER Office of Science DE-AC02-05CH11231). SPSC, VB and LDCS acknowledge support from the National Science Foundation Grant #1236120 (CBET - Energy for Sustainability), IUSSTF (New Delhi, India) and Fundacao para a Ciencia e a Tecnologia (QREN/POPH) grant SFRH/BD/62517/2009, respectively. We thank Novozymes and Dupont for providing commercial enzymes, Dr Nancy Ho for providing S. cerevisiae 424A (LNH-ST), Charles Donald, Jr and MBI for preparing AFEX-CS. We also thank our colleagues Margaret Magyar, Brandon Guthrie, Will Dion, Alex Whittle, Aaron Vigil, Brian Graff and Lucas Holcomb from Michigan State University for their help. We thank the MSU mass spectrometry facility and its director, Dr Dan Jones, for helping with the LC-MS analysis of ferulic acid. NR 27 TC 6 Z9 6 U1 27 U2 55 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 4 BP 1215 EP 1223 DI 10.1039/c5ee03051j PG 9 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DJ6VL UT WOS:000374351200005 ER PT J AU Chen, XW Kuhn, E Jennings, EW Nelson, R Tao, L Zhang, M Tucker, MP AF Chen, Xiaowen Kuhn, Erik Jennings, Edward W. Nelson, Robert Tao, Ling Zhang, Min Tucker, Melvin P. TI DMR (deacetylation and mechanical refining) processing of corn stover achieves high monomeric sugar concentrations (230 g L-1) during enzymatic hydrolysis and high ethanol concentrations (> 10% v/v) during fermentation without hydrolysate purification or concentration SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID DILUTE-ACID PRETREATMENT; SACCHAROMYCES-CEREVISIAE 424A(LNH-ST); CELLULOSIC ETHANOL; ZYMOMONAS-MOBILIS; LODGEPOLE PINE; SULFURIC-ACID; SOLIDS; BIOMASS; SACCHARIFICATION; CONVERSION AB Distilling and purifying ethanol and other products from second generation lignocellulosic biorefineries adds significant capital and operating costs to biofuel production. The energy usage associated with distillation negatively affects plant gate costs and causes environmental and life-cycle impacts, and the lower titers in fermentation caused by lower sugar concentrations from pretreatment and enzymatic hydrolysis increase energy and water usage and ethanol production costs. In addition, lower ethanol titers increase the volumes required for enzymatic hydrolysis and fermentation vessels increase capital expenditure (CAPEX). Therefore, increasing biofuel titers has been a research focus in renewable biofuel production for several decades. In this work, we achieved approximately 230 g L-1 of monomeric sugars after high solid enzymatic hydrolysis using deacetylation and mechanical refining (DMR) processed corn stover substrates produced at the 100 kg per day scale. The high sugar concentrations and low chemical inhibitor concentrations achieved by the DMR process allowed fermentation to ethanol with titers as high as 86 g L-1, which translates into approximately 10.9% v/v ethanol. To our knowledge, this is the first time that titers greater than 10% v/v ethanol in fermentations derived from corn stover without any sugar concentration or purification steps have been reported. The potential cost savings from high sugar and ethanol titers achieved by the DMR process are also reported using TEA analysis. C1 [Chen, Xiaowen; Kuhn, Erik; Jennings, Edward W.; Nelson, Robert; Tao, Ling; Zhang, Min; Tucker, Melvin P.] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. RP Chen, XW; Tucker, MP (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM Xiaowen.Chen@nrel.gov; Melvin.Tucker@nrel.gov FU BioEnergy Technologies Office (BETO) program in the U.S. DOE Office of Energy Efficiency and Renewable Energy (EERE) [DE-AC36-08GO28308] FX We would like to acknowledge the funding support from the BioEnergy Technologies Office (BETO) program in the U.S. DOE Office of Energy Efficiency and Renewable Energy (EERE) under the contract # DE-AC36-08GO28308. We also want to thank the NREL Biomass Analytical Team for their technical assistance and analysis. NR 36 TC 3 Z9 3 U1 10 U2 18 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 4 BP 1237 EP 1245 DI 10.1039/c5ee03718b PG 9 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DJ6VL UT WOS:000374351200008 ER PT J AU Kim, HK Bak, SM Lee, SW Kim, MS Park, B Lee, SC Choi, YJ Jun, SC Han, JT Nam, KW Chung, KY Wang, J Zhou, JG Yang, XQ Roh, KC Kim, KB AF Kim, Hyun-Kyung Bak, Seong-Min Lee, Suk Woo Kim, Myeong-Seong Park, Byeongho Lee, Su Chan Choi, Yeon Jun Jun, Seong Chan Han, Joong Tark Nam, Kyung-Wan Chung, Kyung Yoon Wang, Jian Zhou, Jigang Yang, Xiao-Qing Roh, Kwang Chul Kim, Kwang-Bum TI Scalable fabrication of micron-scale graphene nanomeshes for high-performance supercapacitor applications SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID RAY-ABSORPTION-SPECTROSCOPY; ELECTRONIC-STRUCTURE RECOVERY; SINGLE-LAYER GRAPHENE; REDUCED GRAPHENE; GRAPHITE OXIDE; QUANTUM DOTS; THERMAL REDUCTION; POROUS GRAPHENE; ENERGY-STORAGE; ION BATTERIES AB Graphene nanomeshes (GNMs) with nanoscale periodic or quasi-periodic nanoholes have attracted considerable interest because of unique features such as their open energy band gap, enlarged specific surface area, and high optical transmittance. These features are useful for applications in semiconducting devices, photocatalysis, sensors, and energy-related systems. Here, we report on the facile and scalable preparation of multifunctional micron-scale GNMs with high-density of nanoperforations by catalytic carbon gasification. The catalytic carbon gasification process induces selective decomposition on the graphene adjacent to the metal catalyst, thus forming nanoperforations. The pore size, pore density distribution, and neck size of the GNMs can be controlled by adjusting the size and fraction of the metal oxide on graphene. The fabricated GNM electrodes exhibit superior electrochemical properties for supercapacitor (ultracapacitor) applications, including exceptionally high capacitance (253 F g(-1) at 1 A g(-1)) and high rate capability (212 F g(-1) at 100 A g(-1)) with excellent cycle stability (91% of the initial capacitance after 50000 charge/discharge cycles). Further, the edge-enriched structure of GNMs plays an important role in achieving edge-selected and high-level nitrogen doping. C1 [Kim, Hyun-Kyung; Lee, Suk Woo; Kim, Myeong-Seong; Choi, Yeon Jun; Kim, Kwang-Bum] Yonsei Univ, Dept Mat Sci & Engn, 134 Shinchon Dong, Seoul 120749, South Korea. [Kim, Hyun-Kyung] Univ Cambridge, Dept Mat Sci & Met, 27 Charles Babbage Rd, Cambridge CB3 0FS, England. [Bak, Seong-Min; Yang, Xiao-Qing] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. [Park, Byeongho; Lee, Su Chan; Jun, Seong Chan] Yonsei Univ, Sch Mech Engn, 134 Shinchon Dong, Seoul 120749, South Korea. [Han, Joong Tark] Korea Electrotechnol Res Inst, Creat & Fundamental Res Div, Nano Carbon Mat Res Grp, Chang Won 642120, South Korea. [Nam, Kyung-Wan] Dongguk Univ, Dept Energy & Mat Engn, 26 Pil Dong,3 Ga, Seoul 100715, South Korea. [Chung, Kyung Yoon] Korea Inst Sci & Technol, Ctr Energy Convergence Res, Hwarangno 14 Gil 5, Seoul 136791, South Korea. [Wang, Jian; Zhou, Jigang] Canadian Light Source Inc, Saskatoon, SK S7N 0X4, Canada. [Roh, Kwang Chul] Korea Inst Ceram Engn & Technol, Div Energy & Environm, Energy Efficient Mat Team, 101 Soho Ro, Jinju 660031, South Korea. RP Kim, KB (reprint author), Yonsei Univ, Dept Mat Sci & Engn, 134 Shinchon Dong, Seoul 120749, South Korea.; Roh, KC (reprint author), Korea Inst Ceram Engn & Technol, Div Energy & Environm, Energy Efficient Mat Team, 101 Soho Ro, Jinju 660031, South Korea. EM rkc@kicet.re.kr; kbkim@yonsei.ac.kr RI Chung, Kyung Yoon/E-4646-2011; Nam, Kyung-Wan/E-9063-2015; Bak, Seong Min/J-4597-2013; Wang, Jian/M-1805-2013; Zhou, Jigang/N-6831-2014; OI Chung, Kyung Yoon/0000-0002-1273-746X; Nam, Kyung-Wan/0000-0001-6278-6369; Zhou, Jigang/0000-0001-6644-2862; Bak, Seong-Min/0000-0002-1626-5949 FU Energy Efficiency & Resources program of the Korea Institute of Energy Technology Evaluation Planning (KETEP); Ministry of Trade, Industry & Energy, Republic of Korea [20122010100140, 20152020105770]; Technology Development Program for Strategic Core Materials - Ministry of Trade, Industry & Energy, Republic of Korea [10047758]; Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Science, ICT & Future Planning [2015R1A2A2A03006633]; Fundamental RD program; Korea Institute of Ceramic Engineering and Technology (KICET); Ministry of Trade, Industry and Energy (MOTIE), Republic of Korea; Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Education [2015R1A6A3A03018844]; U. S. Department of Energy (DOE) [DE-SC0012704]; Canada Foundation for Innovation; Natural Sciences and Engineering Research Council of Canada (NSERC); University of Saskatchewan; Government of Saskatchewan; Western Economic Diversification Canada; National Research Council Canada; Canadian Institutes of Health Research FX This work was supported by Energy Efficiency & Resources program of the Korea Institute of Energy Technology Evaluation Planning (KETEP), and was granted financial resources from the Ministry of Trade, Industry & Energy, Republic of Korea (No. 20122010100140) and (No. 20152020105770). This research was supported by a grant from the Technology Development Program for Strategic Core Materials funded by the Ministry of Trade, Industry & Energy, Republic of Korea (Project No. 10047758). This research was supported by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT & Future Planning (2015R1A2A2A03006633). This work was supported by a grant from the Fundamental R&D program and funded by the Korea Institute of Ceramic Engineering and Technology (KICET) and Ministry of Trade, Industry and Energy (MOTIE), Republic of Korea. This research was supported by the Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Education (2015R1A6A3A03018844). The work performed at the Brookhaven National Laboratory was supported by the Assistant Secretary for the Energy Efficiency and Renewable Energy Office, Vehicle Technology, of the U. S. Department of Energy (DOE), under contract no. DE-SC0012704. Canadian Light Source is supported by the Canada Foundation for Innovation, the Natural Sciences and Engineering Research Council of Canada (NSERC), the University of Saskatchewan, the Government of Saskatchewan, Western Economic Diversification Canada, the National Research Council Canada, and the Canadian Institutes of Health Research. We greatly thank the kind help from Dr. Tom Regier, beamline scientist at the SGM beamline at the CLS. NR 62 TC 9 Z9 9 U1 67 U2 125 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 4 BP 1270 EP 1281 DI 10.1039/c5ee03580e PG 12 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DJ6VL UT WOS:000374351200013 ER PT J AU Dunstan, MT Jain, A Liu, W Ong, SP Liu, T Lee, J Persson, KA Scott, SA Dennis, JS Grey, CP AF Dunstan, Matthew T. Jain, Anubhav Liu, Wen Ong, Shyue Ping Liu, Tao Lee, Jeongjae Persson, Kristin A. Scott, Stuart A. Dennis, John S. Grey, Clare P. TI Large scale computational screening and experimental discovery of novel materials for high temperature CO2 capture SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID 1ST PRINCIPLES CALCULATIONS; TOTAL-ENERGY CALCULATIONS; 30-80 DEGREES-C; WAVE BASIS-SET; CARBON-DIOXIDE; LITHIUM SILICATES; CHEMISORPTION; ABSORPTION; STORAGE; CALCINATION AB The implementation of large-scale carbon dioxide capture and storage (CCS) is dependent on finding materials that satisfy several different criteria, the most important being minimising the energy load imposed on the power plant to run the process. The most mature CCS technology, amine scrubbing, leads to a loss of 30% of the electrical work output of the power station without capture, which is far too high for widespread deployment. High-temperature CO2 absorption looping has emerged as a technology that has the potential to deliver much lower energy penalties, but further work is needed to find and develop an optimal material. We have developed a combined computational and experimental methodology to predict new materials that should have desirable properties for CCS looping, and then select promising candidates to experimentally validate these predictions. This work not only has discovered novel materials for use in high-temperature CCS looping, but analysis of the entirety of the screening enables greater insights into new design strategies for future development. C1 [Dunstan, Matthew T.; Liu, Tao; Lee, Jeongjae; Grey, Clare P.] Univ Cambridge, Dept Chem, Lensfield Rd, Cambridge CB2 1EW, England. [Jain, Anubhav] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Technol Area, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Liu, Wen] Nanyang Technol Univ, Cambridge Ctr Adv Res & Educ Singapore, 1 Create Way, Singapore 138602, Singapore. [Ong, Shyue Ping] Univ Calif San Diego, Dept NanoEngn, 9500 Gilman Dr,Mail Code 0448, La Jolla, CA 92093 USA. [Persson, Kristin A.] Univ Calif Berkeley, Dept Mat Sci & Engn, 210 Hearst Min Bldg, Berkeley, CA 94720 USA. [Scott, Stuart A.] Univ Cambridge, Dept Engn, Trumpington St, Cambridge CB2 1PZ, England. [Dennis, John S.] Univ Cambridge, Dept Chem Engn & Biotechnol, Pembroke St, Cambridge CB2 3RA, England. RP Grey, CP (reprint author), Univ Cambridge, Dept Chem, Lensfield Rd, Cambridge CB2 1EW, England. EM cpg27@cam.ac.uk OI Lee, Jeongjae/0000-0003-4294-4993 FU Cambridge Commonwealth Trusts, Trinity College, Cambridge; STFC Futures Early Career Award; EPSRC [EP/K030132/1]; U.S. Department of Energy, Office of Basic Energy Sciences, Materials Project Center [EDCBEE]; NRF, Singapore under its CREATE programme FX M. T. Dunstan acknowledges funding from the Cambridge Commonwealth Trusts, Trinity College, Cambridge and is a recipient of a STFC Futures Early Career Award. M. T. Dunstan, S.A. Scott, J.S. Dennis and C.P. Grey acknowledge funding from EPSRC Grant No. EP/K030132/1. A. Jain, S.-P. Ong and K. Persson gratefully acknowledge support as well as infrastructure and Materials Project data through the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Project Center Grant No. EDCBEE. W. Liu acknowledges funding from NRF, Singapore under its CREATE programme. NR 61 TC 3 Z9 3 U1 12 U2 21 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 4 BP 1346 EP 1360 DI 10.1039/c5ee03253a PG 15 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DJ6VL UT WOS:000374351200021 ER PT J AU Nair, V Perkins, CL Lin, QY Law, M AF Nair, Vineet Perkins, Craig L. Lin, Qiyin Law, Matt TI Textured nanoporous Mo:BiVO4 photoanodes with high charge transport and charge transfer quantum efficiencies for oxygen evolution SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID PHOTOELECTROCHEMICAL WATER OXIDATION; BISMUTH VANADATE PHOTOANODES; MO-DOPED BIVO4; SCANNING ELECTROCHEMICAL MICROSCOPY; VISIBLE-LIGHT IRRADIATION; MONOCLINIC BIVO4; METAL-OXIDE; THIN-FILMS; PHOTOCATALYTIC PROPERTIES; SOLAR PHOTOELECTROLYSIS AB We have developed a simple spin coating method to make high-quality nanoporous photoelectrodes of monoclinic BiVO4 and studied the ability of these electrodes to transport photogenerated carriers to oxidize sulfite and water. Samples containing molybdenum and featuring [001] out-of-plane crystallographic texture show a photocurrent and external quantum efficiency (EQE) for sulfite oxidation as high as 3.1 mA cm(-2) and 60%, respectively, at 1.23 V versus reversible hydrogen electrode. By using an optical model of the electrode stack to accurately determine the fraction of electrode absorptance due to the BiVO4 active layer, we estimate that on average 70 +/- 5% of all photogenerated carriers escape recombination. A comparison of internal quantum efficiency as a function of film processing, illumination direction, and film thickness shows that electron transport is efficient and hole transport limits the photocurrent (hole diffusion length <40 nm). We find that Mo addition primarily improves electron transport and texturing mostly improves hole transport. Mo enhances electron transport by thinning the surface depletion layer or passivating traps and recombination centers at grain boundaries and interfaces, while improved hole transport in textured films may result from more efficient lateral hole extraction due to the texturing itself or the reduced density of deep gap states observed in photoemission measurements. Photoemission data also reveal that the films have bismuth-rich, vanadium-and oxygen-deficient surface layers, while ion scattering spectroscopy indicates a Bi-V-O surface termination. Without added catalysts, the plain BiVO4 electrodes oxidized water with an initial photocurrent and peak EQE of 1.7 mA cm(-2) and 30%, respectively, which equates to a hole transfer efficiency to water of 464% at 1.23 V. The electrodes quickly photocorrode during water oxidation but show good stability during sulfite oxidation and indefinite stability in the dark. By improving the hole transport efficiency and coating these nanoporous BiVO4 films with an appropriate protective layer and oxygen evolution catalyst, it should be possible to achieve highly efficient and stable water oxidation at a practical pH. C1 [Nair, Vineet; Law, Matt] Univ Calif Irvine, Dept Chem Engn & Mat Sci, Irvine, CA 92697 USA. [Perkins, Craig L.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Lin, Qiyin; Law, Matt] Univ Calif Irvine, Lab Electron & Xray Instrumentat, Irvine, CA 92697 USA. [Law, Matt] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA. RP Law, M (reprint author), Univ Calif Irvine, Dept Chem Engn & Mat Sci, Irvine, CA 92697 USA.; Law, M (reprint author), Univ Calif Irvine, Lab Electron & Xray Instrumentat, Irvine, CA 92697 USA.; Law, M (reprint author), Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA. EM matt.law@uci.edu FU UC Solar Institute (UC Multicampus Research Programs and Initiatives grant) [MR-15-328386]; Alfred P. Sloan Foundation; UC Irvine Center for Solar Energy; U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory; National Science Foundation [CHE-1338173] FX V. N. and M. L. thank the UC Solar Institute (UC Multicampus Research Programs and Initiatives grant MR-15-328386), the Alfred P. Sloan Foundation, and the UC Irvine Center for Solar Energy for funding. C. L. P. acknowledges support by the U.S. Department of Energy under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. SEM and XRD studies were performed at the Laboratory for Electron and X-ray Instrumentation (LEXI) and Raman studies at the Laser Spectroscopy Facility (LSF) at UC Irvine. XPS and ISS studies at UC Irvine utilized equipment funded in part by the Major Research Instrumentation program of the National Science Foundation under Grant No. CHE-1338173. NR 87 TC 5 Z9 5 U1 37 U2 67 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 4 BP 1412 EP 1429 DI 10.1039/c6ee00129g PG 18 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DJ6VL UT WOS:000374351200026 ER PT J AU Ihly, R Dowgiallo, AM Yang, MJ Schulz, P Stanton, NJ Reid, OG Ferguson, AJ Zhu, K Berry, JJ Blackburn, JL AF Ihly, Rachelle Dowgiallo, Anne-Marie Yang, Mengjin Schulz, Philip Stanton, Noah J. Reid, Obadiah G. Ferguson, Andrew J. Zhu, Kai Berry, Joseph J. Blackburn, Jeffrey L. TI Efficient charge extraction and slow recombination in organic-inorganic perovskites capped with semiconducting single-walled carbon nanotubes SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID HETEROJUNCTION SOLAR-CELLS; LEAD IODIDE PEROVSKITE; EXCITON BINDING-ENERGY; HALIDE PEROVSKITES; PHOTOVOLTAIC CELLS; CH3NH3PBI3; DYNAMICS; ELECTRON; FILMS; HYSTERESIS AB Metal-halide based perovskite solar cells have rapidly emerged as a promising alternative to traditional inorganic and thin-film photovoltaics. Although charge transport layers are used on either side of perovskite absorber layers to extract photogenerated electrons and holes, the time scales for charge extraction and recombination are poorly understood. Ideal charge transport layers should facilitate large discrepancies between charge extraction and recombination rates. Here, we demonstrate that highly enriched semiconducting single-walled carbon nanotube (SWCNT) films enable rapid (sub-picosecond) hole extraction from a prototypical perovskite absorber layer and extremely slow back-transfer and recombination (hundreds of microseconds). The energetically narrow and distinct spectroscopic signatures for charges within these SWCNT thin films enables the unambiguous temporal tracking of each charge carrier with time-resolved spectroscopies covering many decades of time. The efficient hole extraction by the SWCNT layer also improves electron extraction by the compact titanium dioxide electron transport layer, which should reduce charge accumulation at each critical interface. Finally, we demonstrate that the use of thin interface layers of semiconducting single-walled carbon nanotubes between the perovskite absorber layer and a prototypical hole transport layer improves device efficiency and stability, and reduces hysteresis. C1 [Ihly, Rachelle; Dowgiallo, Anne-Marie; Yang, Mengjin; Schulz, Philip; Stanton, Noah J.; Reid, Obadiah G.; Ferguson, Andrew J.; Zhu, Kai; Berry, Joseph J.; Blackburn, Jeffrey L.] Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO 80401 USA. RP Blackburn, JL (reprint author), Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO 80401 USA. EM jeffrey.blackburn@nrel.gov OI Yang, Mengjin/0000-0003-2019-4298; Ferguson, Andrew/0000-0003-2544-1753 FU Solar Photochemistry Program of the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DE-AC36-08GO28308]; National Center for Photovoltaics; U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Office of Solar Energy Technology [DE-AC36-08GO28308DOE]; National Renewable Energy Laboratory (NREL); Department of Energy's Science Undergraduate Laboratory Internship program FX R. I., A.-M. D., O. G. R., A. J. F., K. Z., and J. L. B. were supported by the Solar Photochemistry Program of the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, under Contract No. DE-AC36-08GO28308 to NREL. M. Y., P. S., and J. J. B. were supported by the hybrid perovskite solar cell program of the National Center for Photovoltaics, funded by the U. S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Office of Solar Energy Technology under Award Number DE-AC36-08GO28308DOE with the National Renewable Energy Laboratory (NREL). N. J. S. was supported by the Department of Energy's Science Undergraduate Laboratory Internship program. 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 work, or allow others to do so, for U. S. Government purposes. NR 44 TC 13 Z9 13 U1 17 U2 60 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 4 BP 1439 EP 1449 DI 10.1039/c5ee03806e PG 11 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DJ6VL UT WOS:000374351200028 ER PT J AU Li, RZ Peng, R Kihm, KD Bai, S Bridges, D Tumuluri, U Wu, Z Zhang, T Compagnini, G Feng, Z Hu, A AF Li, R. -Z. Peng, Rui Kihm, K. D. Bai, S. Bridges, D. Tumuluri, U. Wu, Z. Zhang, T. Compagnini, G. Feng, Z. Hu, A. TI High-rate in-plane micro-supercapacitors scribed onto photo paper using in situ femtolaser-reduced graphene oxide/Au nanoparticle microelectrodes SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID CAPACITIVE ENERGY-STORAGE; ALL-SOLID-STATE; HIGH-POWER; ELECTROLESS DEPOSITION; FLEXIBLE ELECTRONICS; METAL NANOPARTICLES; HIGH-PERFORMANCE; POROUS GRAPHENE; QUANTUM DOTS; CARBON AB Direct laser-reduction of graphene oxide (GO), as a lithography-free approach, has been proveneffective in manufacturing in-plane micro-supercapacitors (MSCs) with fast ion diffusion. However, the power density and the charge/discharge rate are still limited by the relatively low conductivity of electrodes. Here, we report a facile approach by exploiting femtolaser in situ reduction of the hydrated GO and chloroauric acid (HAuCl4) nanocomposite simultaneously, which incorporates both the patterning of rGO electrodes and the fabrication of Au current collectors in a single step. These flexible MSCs boast achievements of one-hundred fold increase in electrode conductivities of up to 1.1 x 10(6) S m(-1), which provide superior rate capability (50% for the charging rate increase from 0.1 V s(-1) to 100 V s(-1)), sufficiently high frequency responses (362 Hz, 2.76 ms time constant), and large specific capacitances of 0.77 mF cm(-2) (17.2 F cm(-3) for volumetric capacitance) at 1 V s(-1), and 0.46 mF cm(-2) (10.2 F cm(-3)) at 100 V s(-1). The use of photo paper substrates enables the flexibility of this fabrication protocol. Moreover, proof-of-concept 3D MSCs are demonstrated with enhanced areal capacitance (up to 3.84 mF cm(-2) at 1 V s(-1)) while keeping high rate capabilities. This prototype of all solid-state MSCs demonstrates the broad range of potentials of thin-film based energy storage device applications for flexible, portable, and wearable electronic devices that require a fast charge/discharge rate and high power density. C1 [Li, R. -Z.; Kihm, K. D.; Bridges, D.; Hu, A.] Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA. [Li, R. -Z.; Zhang, T.] Southeast Univ, Sch Elect Sci & Engn, Key Lab Microinertial Instrument & Adv Nav Techno, Minist Educ, Nanjing 210096, Jiangsu, Peoples R China. [Peng, Rui; Tumuluri, U.; Wu, Z.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, POB 2008, Oak Ridge, TN 37831 USA. [Peng, Rui; Tumuluri, U.; Wu, Z.] Oak Ridge Natl Lab, Div Chem Sci, POB 2008, Oak Ridge, TN 37831 USA. [Bai, S.; Hu, A.] Beijing Univ Technol, Inst Laser Engn, 100 Pingle Yuan, Beijing 100124, Peoples R China. [Compagnini, G.] Univ Catania, Dipartmento Sci Chim, Viale A Doria 6, I-95125 Catania, Italy. [Feng, Z.] Oak Ridge Natl Lab, Mat Proc & Joining, Div Mat Sci & Technol, POB 2008, Oak Ridge, TN 37831 USA. RP Hu, A (reprint author), Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA.; Zhang, T (reprint author), Southeast Univ, Sch Elect Sci & Engn, Key Lab Microinertial Instrument & Adv Nav Techno, Minist Educ, Nanjing 210096, Jiangsu, Peoples R China.; Hu, A (reprint author), Beijing Univ Technol, Inst Laser Engn, 100 Pingle Yuan, Beijing 100124, Peoples R China. EM ahu3@utk.edu RI Peng, Rui/J-3781-2016; Hu, Anming/E-7370-2011 OI Peng, Rui/0000-0002-1686-9574; Hu, Anming/0000-0001-9794-0549 FU University of Tennessee; NSFC, P. R. China [51575016, 61307066]; Fundamental Research Funds for the Central Universities; Graduate Innovation Program of Jiangsu Province [KYLX_0125]; Beijing Overseas High-Level Talent Project of Beijing Natural Science Foundation [KZ20141000500]; Foundation of Key Laboratory of Micro-Inertial Instrument and Advanced Navigation Technology, Ministry of Education, China [201204]; strategic research project of the Education Commission [KZ40005001]; Nano-Material Technology Development Program through the National Research Foundation (NRF) of Korea [NRF-2013R1A1A2060720] FX We appreciate the research initiative funding provided by the University of Tennessee as a new hire package to AH. Part of the work including the Raman and FTIR work was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. This work in part was also supported by NSFC under grant number 51575016 and 61307066, P. R. China; the Fundamental Research Funds for the Central Universities and Graduate Innovation Program of Jiangsu Province under grant number KYLX_0125; the Beijing Overseas High-Level Talent Project and a strategic research grant (KZ20141000500, B-type) of Beijing Natural Science Foundation; Foundation of Key Laboratory of Micro-Inertial Instrument and Advanced Navigation Technology, Ministry of Education, China under grant number 201204, and a strategic research project (KZ40005001) of the Education Commission. Additional support was granted by the Nano-Material Technology Development Program (NRF-2013R1A1A2060720) through the National Research Foundation (NRF) of Korea. We also appreciate Dr John R Dunlap for his assistance in TEM (JIAM Analytical Instrument Facilities, University of Tennessee at Knoxville). NR 73 TC 15 Z9 15 U1 54 U2 89 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 4 BP 1458 EP 1467 DI 10.1039/c5ee03637b PG 10 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DJ6VL UT WOS:000374351200030 ER PT J AU Buscheck, TA White, JA Carroll, SA Bielicki, JM Aines, RD AF Buscheck, Thomas A. White, Joshua A. Carroll, Susan A. Bielicki, Jeffrey M. Aines, Roger D. TI Managing geologic CO2 storage with pre-injection brine production: a strategy evaluated with a model of CO2 injection at Snohvit SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID CARBON-DIOXIDE; PRESSURE MANAGEMENT; RESERVOIR; EXTRACTION; HISTORY; PROJECT AB CO2 capture and storage (CCS) in saline reservoirs can play a key role in curbing CO2 emissions. Buildup of pressure due to CO2 injection, however, can create hazards (wellbore leakage, caprock fracturing, and induced seismicity) to safe storage that must be carefully addressed. Reservoir pressure management by producing brine to minimize pressure buildup is a potential tool to manage these risks. To date, research studies on the effectiveness of brine production have largely focused on generic, hypothetical systems. In this paper, we use data from the Snohvit CCS project to perform a data-constrained analysis of its effectiveness under realistic geologic conditions. During the first phase of the Snohvit project, CO2 was injected into the compartmentalized Tubaen Fm. with lower-than-expected injectivity and capacity, which resulted in pressure buildup sooner than was expected. Using a reservoir model calibrated to this observed behavior, we analyze an alternative scenario in which brine is produced from the storage unit prior to injection. The results suggest that pre-injection brine production in this particular formation would be 94% efficient on a volume-per-volume basis - i.e. for each cubic meter of brine removed, an additional 0.94 cubic meters of CO2 could have been injected while maintaining the same peak reservoir pressure. Further, pressure drawdown observed during brine production is a mirror image of pressure buildup during CO2 injection, providing necessary data to estimate reservoir capacity before CO2 is injected. These observations suggest that this approach can be valuable for site selection and characterization, risk management, and increasing public acceptance. C1 [Buscheck, Thomas A.; White, Joshua A.; Carroll, Susan A.; Aines, Roger D.] Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA USA. [Bielicki, Jeffrey M.] Ohio State Univ, Dept Civil Environm & Geodet Engn, Columbus, OH 43210 USA. [Bielicki, Jeffrey M.] Ohio State Univ, John Glenn Coll Publ Affairs, Columbus, OH 43210 USA. RP Buscheck, TA (reprint author), Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA USA. EM buscheck1@llnl.gov RI Bielicki, Jeffrey/D-4239-2016 OI Bielicki, Jeffrey/0000-0001-8449-9328 FU US Department of Energy, Office of Fossil Energy, Carbon Storage Program; US DOE by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX We gratefully acknowledge Statoil and the Snohvit Production License for use of data from the Snohvit CO2 Storage Project. We thank Philip Ringrose and Yunwei Sun for useful discussions and review comments. This work was sponsored by the US Department of Energy, Office of Fossil Energy, Carbon Storage Program, managed by Traci Rodosta and Andrea McNemar. This work was performed under the auspices of the US DOE by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344. NR 28 TC 1 Z9 1 U1 3 U2 6 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 4 BP 1504 EP 1512 DI 10.1039/c5ee03648h PG 9 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DJ6VL UT WOS:000374351200035 ER PT J AU Doscher, H Geisz, JF Deutsch, TG Turner, JA AF Doescher, H. Geisz, J. F. Deutsch, T. G. Turner, J. A. TI Sunlight absorption in water - efficiency and design implications for photoelectrochemical devices (vol 7, pg 2951, 2014) SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Correction C1 [Doescher, H.; Geisz, J. F.; Deutsch, T. G.; Turner, J. A.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Doescher, H.] Tech Univ Ilmenau, D-98693 Ilmenau, Germany. RP Doscher, H (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.; Doscher, H (reprint author), Tech Univ Ilmenau, D-98693 Ilmenau, Germany. EM henning.doscher@nrel.gov NR 1 TC 0 Z9 0 U1 3 U2 4 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2016 VL 9 IS 5 BP 1849 EP 1849 DI 10.1039/c6ee90022d PG 1 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA DL5TJ UT WOS:000375699500029 ER PT J AU Melby, ES Mensch, AC Lohse, SE Hu, DH Orr, G Murphy, CJ Hamers, RJ Pedersen, JA AF Melby, Eric S. Mensch, Arielle C. Lohse, Samuel E. Hu, Dehong Orr, Galya Murphy, Catherine J. Hamers, Robert J. Pedersen, Joel A. TI Formation of supported lipid bilayers containing phase-segregated domains and their interaction with gold nanoparticles SO ENVIRONMENTAL SCIENCE-NANO LA English DT Article ID QUARTZ-CRYSTAL MICROBALANCE; ATOMIC-FORCE MICROSCOPY; FLUORESCENCE CORRELATION SPECTROSCOPY; PLASMA-MEMBRANE VESICLES; CELL-MEMBRANES; BIOLOGICAL-MEMBRANES; MODEL MEMBRANES; NANOSCALE ORGANIZATION; POLYCATIONIC POLYMERS; EPITHELIAL-CELLS AB For nanoparticles that have been released into the environment, the cell membrane represents an initial site of interaction with eukaryotic cells. The encounter of nanoparticles with cellular membranes may alter membrane structure and function, lead to uptake into cells, or elicit adverse biological responses. Supported lipid bilayers have proven to be valuable ex vivo models for biological membranes, allowing investigation of their mechanisms of interaction with nanoparticles with a degree of control impossible in living cells. To date, the majority of research on nanoparticle interaction with supported lipid bilayers has employed membranes composed of single or binary mixtures of phospholipids. Cellular membranes contain a wide variety of lipids and exhibit lateral organization. Ordered membrane domains enriched in specific membrane components, also referred to as lipid rafts, have not been explored with respect to their interaction with nanoparticles. Here we develop model membranes containing segregated domains differing in fluidity that are amenable to investigation by a variety of surface-sensitive analytical techniques and demonstrate that these domains influence the extent of nanoparticle attachment to model membranes. We determined conditions that allow reliable formation of bilayers containing liquid-ordered domains enriched in sphingomyelin and cholesterol and confirmed their morphology by structured illumination and atomic force microscopies. We demonstrate that the presence of liquid-ordered domains increases attachment of cationic gold nanoparticles to model membranes relative to those lacking such domains under near physiological ionic strength conditions (0.1 M NaCl) at pH 7.4. We anticipate that these results will serve as the foundation for and motivate further study of nanoparticle interaction with phase-segregated domains. C1 [Melby, Eric S.; Pedersen, Joel A.] Univ Wisconsin, Environm Chem & Technol Program, 1525 Observ Dr, Madison, WI 53706 USA. [Mensch, Arielle C.; Hamers, Robert J.; Pedersen, Joel A.] Univ Wisconsin, Dept Chem, 1101 Univ Ave, Madison, WI 53706 USA. [Lohse, Samuel E.; Murphy, Catherine J.] Univ Illinois, Dept Chem, 600 S Mathews Ave, Urbana, IL 61801 USA. [Melby, Eric S.; Hu, Dehong; Orr, Galya] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Lohse, Samuel E.] Colorado Mesa Univ, Dept Chem, 1100 North Ave, Grand Junction, CO 81501 USA. RP Pedersen, JA (reprint author), Univ Wisconsin, Environm Chem & Technol Program, 1525 Observ Dr, Madison, WI 53706 USA.; Pedersen, JA (reprint author), Univ Wisconsin, Dept Chem, 1101 Univ Ave, Madison, WI 53706 USA. EM joelpedersen@wisc.edu RI Hu, Dehong/B-4650-2010; Hamers, Robert/C-6466-2008; OI Hu, Dehong/0000-0002-3974-2963; Hamers, Robert/0000-0003-3821-9625; Murphy, Catherine/0000-0001-7066-5575 FU National Science Foundation (NSF) Center for Sustainable Nanotechnology, as a Center for Chemical Innovation [CHE-1240151]; DOE-BER FX This study was supported by the National Science Foundation (NSF) Center for Sustainable Nanotechnology, funded as a Center for Chemical Innovation (CHE-1240151). Part of the research was performed at the Environmental Molecular Sciences Laboratory, a Scientific User Facility sponsored by DOE-BER and located at the Pacific Northwest National Laboratory. NR 84 TC 5 Z9 5 U1 10 U2 28 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2051-8153 EI 2051-8161 J9 ENVIRON SCI-NANO JI Environ.-Sci. Nano PY 2016 VL 3 IS 1 BP 45 EP 55 DI 10.1039/c5en00098j PG 11 WC Chemistry, Multidisciplinary; Environmental Sciences; Nanoscience & Nanotechnology SC Chemistry; Environmental Sciences & Ecology; Science & Technology - Other Topics GA DK1UK UT WOS:000374699800004 ER PT J AU Nell, KM Fontenot, SA Carter, TG Warner, MG Warner, CL Addleman, RS Johnson, DW AF Nell, Kara M. Fontenot, Sean A. Carter, Timothy G. Warner, Marvin G. Warner, Cynthia L. Addleman, R. Shane Johnson, Darren W. TI Non-covalent functionalization of high-surface area nanomaterials: a new class of sorbent materials SO ENVIRONMENTAL SCIENCE-NANO LA English DT Article ID SELF-ASSEMBLED MONOLAYERS; MESOPOROUS SILICA; HEAVY-METALS; WATER-PURIFICATION; NANOPOROUS SILICA; NATURAL-WATERS; WASTE-WATER; REMOVAL; NANOPARTICLES; SUPPORTS AB A non-covalent approach to functionalizing nanostructured materials with high-specificity ligands is described. In this work a variety of thiol ligands were non-covalently attached to self-assembled phenyl monolayers on nanostructured materials by taking advantage of favorable aromatic interactions. The resulting sorbent materials, both mesoporous silica and magnetic nanoparticles, were found to be very effective at scavenging soft heavy metal cations, Cd(II), Hg(II), Pb(II) and Ag(I), from aqueous matrices, performing better than commercial sorbents and comparably to the best covalently functionalized thiol sorbents available. This approach can be extended to a variety of surface chemistries and has application to chemical functionalization of a broad range of support structures used for chemical separations and processing. C1 [Nell, Kara M.; Fontenot, Sean A.; Carter, Timothy G.; Johnson, Darren W.] Univ Oregon, Dept Chem & Biochem, Eugene, OR 97403 USA. [Nell, Kara M.; Fontenot, Sean A.; Carter, Timothy G.; Johnson, Darren W.] Univ Oregon, Inst Mat Sci, Eugene, OR 97403 USA. [Warner, Marvin G.; Warner, Cynthia L.; Addleman, R. Shane] Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. RP Johnson, DW (reprint author), Univ Oregon, Dept Chem & Biochem, Eugene, OR 97403 USA.; Johnson, DW (reprint author), Univ Oregon, Inst Mat Sci, Eugene, OR 97403 USA.; Addleman, RS (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. EM Raymond.addleman@pnl.gov; dwj@uoregon.edu FU Pacific Northwest National Laboratory (PNNL) Laboratory-Directed Research & Development (LDRD) Program; NSF CAREER Award [CHE-0545206]; federal and state funding FX The authors gratefully acknowledge the support of Pacific Northwest National Laboratory (PNNL) Laboratory-Directed Research & Development (LDRD) Program. PNNL is operated for the U.S. DOE by Battelle Memorial Institute. The content is solely the responsibility of the authors and does not necessarily represent the official views of the DOE, PNNL or Battelle. Early work was supported by an NSF CAREER Award (CHE-0545206), and we also acknowledge the University of Oregon's Department of Chemistry & Biochemistry and Graduate Internship Program for generous support of this work. We gratefully acknowledge the use of UO CAMCOR facilities, which have been purchased with a combination of federal and state funding, and Dr. Lev N. Zakharov in CAMCOR for solving the crystal structure of DTP contained in the ESI. NR 41 TC 0 Z9 0 U1 6 U2 10 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2051-8153 EI 2051-8161 J9 ENVIRON SCI-NANO JI Environ.-Sci. Nano PY 2016 VL 3 IS 1 BP 138 EP 145 DI 10.1039/c5en00170f PG 8 WC Chemistry, Multidisciplinary; Environmental Sciences; Nanoscience & Nanotechnology SC Chemistry; Environmental Sciences & Ecology; Science & Technology - Other Topics GA DK1UK UT WOS:000374699800013 ER PT J AU Wang, XM Zhu, MQ Koopal, LK Li, W Xu, WQ Liu, F Zhang, J Liu, QS Feng, XH Sparks, DL AF Wang, Xiaoming Zhu, Mengqiang Koopal, Luuk K. Li, Wei Xu, Wenqian Liu, Fan Zhang, Jing Liu, Qingsong Feng, Xionghan Sparks, Donald L. TI Effects of crystallite size on the structure and magnetism of ferrihydrite SO ENVIRONMENTAL SCIENCE-NANO LA English DT Article ID RAY-ABSORPTION SPECTROSCOPY; SYNTHETIC 6-LINE FERRIHYDRITE; 2-LINE FERRIHYDRITE; ELECTRON NANODIFFRACTION; NANOCRYSTALLINE MATERIAL; OXIDE NANOPARTICLES; IRON OXYHYDROXIDE; SURFACE-STRUCTURE; MODEL; MOSSBAUER AB The structure and magnetic properties of nano-sized (1.6 to 4.4 nm) ferrihydrite samples are systematically investigated through a combination of X-ray diffraction (XRD), X-ray pair distribution function (PDF), X-ray absorption spectroscopy (XAS) and magnetic analyses. The XRD, PDF and Fe K-edge XAS data of the ferrihydrite samples are all fitted well with the Michel ferrihydrite model, indicating similar local-, mediumand long-range ordered structures. PDF and XAS fitting results indicate that, with increasing crystallite size, the average coordination numbers of Fe-Fe and the unit cell parameter c increase, while Fe2 and Fe3 vacancies and the unit cell parameter a decrease. Mossbauer results indicate that the surface layer is relatively disordered, which might have been caused by the random distribution of Fe vacancies. These results support Hiemstra's surface-depletion model in terms of the location of disorder and the variations of Fe2 and Fe3 occupancies with size. Magnetic data indicate that the ferrihydrite samples show antiferromagnetism superimposed with a ferromagnetic-like moment at lower temperatures (100 K and 10 K), but ferrihydrite is paramagnetic at room temperature. In addition, both the magnetization and coercivity decrease with increasing ferrihydrite crystallite size due to strong surface effects in fine-grained ferrihydrites. Smaller ferrihydrite samples show less magnetic hyperfine splitting and a lower unblocking temperature (TB) than larger samples. The dependence of magnetic properties on grain size for nano-sized ferrihydrite provides a practical way to determine the crystallite size of ferrihydrite quantitatively in natural environments or artificial systems. C1 [Wang, Xiaoming; Liu, Fan; Feng, Xionghan] Huazhong Agr Univ, Coll Resources & Environm, Minist Agr, Key Lab Arable Land Conservat Middle & Lower Reac, Wuhan 430070, Peoples R China. [Wang, Xiaoming; Zhu, Mengqiang] Univ Wyoming, Dept Ecosyst Sci & Management, Laramie, WY 82071 USA. [Koopal, Luuk K.] Wageningen Univ, Phys Chem & Soft Matter, Dreijenpl 6, NL-6703 HB Wageningen, Netherlands. [Li, Wei] Nanjing Univ, Sch Earth Sci & Engn, Minist Educ, Key Lab Surficial Geochem, Nanjing 210093, Jiangsu, Peoples R China. [Xu, Wenqian] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. [Zhang, Jing] Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Facil, Beijing 100039, Peoples R China. [Liu, Qingsong] Chinese Acad Sci, Inst Geol & Geophys, State Key Lab Lithospher Evolut, Beijing 100029, Peoples R China. [Liu, Qingsong] Natl Oceanog Lab, Funct Lab Marine Geol, Qingdao 266061, Peoples R China. [Sparks, Donald L.] Univ Delaware, Delaware Environm Inst, Environm Soil Chem Grp, Newark, DE 19716 USA. [Sparks, Donald L.] Univ Delaware, Dept Plant & Soil Sci, Newark, DE 19716 USA. RP Feng, XH (reprint author), Huazhong Agr Univ, Coll Resources & Environm, Minist Agr, Key Lab Arable Land Conservat Middle & Lower Reac, Wuhan 430070, Peoples R China. EM fxh73@mail.hzau.edu.cn RI Liu, fan/B-2289-2012; SPRP, XDB150200/N-7373-2016 FU National Natural Science Foundation of China (NSFC) [41471194, 41571448]; Strategic Priority Research Program of the Chinese Academy of Sciences [XDB15020402]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX The authors gratefully acknowledge the National Natural Science Foundation of China (NSFC Grant No. 41471194 and 41571448) and the Strategic Priority Research Program of the Chinese Academy of Sciences (No. XDB15020402) for financial support to this research. The U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences supported the use of the National Synchrotron Light Source, Brookhaven National Laboratory under contract no. DE-AC02-98CH10886. We greatly thank Prof. Dejun Fu and Dr. Renzheng Xiao at Wuhan University for their support with Mossbauer spectra collection and analyses. We are grateful to the associate editor and two anonymous reviewers who helped improve the manuscript considerably. NR 66 TC 5 Z9 5 U1 18 U2 36 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2051-8153 EI 2051-8161 J9 ENVIRON SCI-NANO JI Environ.-Sci. Nano PY 2016 VL 3 IS 1 BP 190 EP 202 DI 10.1039/c5en00191a PG 13 WC Chemistry, Multidisciplinary; Environmental Sciences; Nanoscience & Nanotechnology SC Chemistry; Environmental Sciences & Ecology; Science & Technology - Other Topics GA DK1UK UT WOS:000374699800018 ER PT J AU Duan, WT Vemuri, RS Milshtein, JD Laramie, S Dmello, RD Huang, JH Zhang, L Hu, DH Vijayakumar, M Wang, W Liu, J Darling, RM Thompson, L Smith, K Moore, JS Brushett, FR Wei, XL AF Duan, Wentao Vemuri, Rama S. Milshtein, Jarrod D. Laramie, Sydney Dmello, Rylan D. Huang, Jinhua Zhang, Lu Hu, Dehong Vijayakumar, M. Wang, Wei Liu, Jun Darling, Robert M. Thompson, Levi Smith, Kyle Moore, Jeffery S. Brushett, Fikile R. Wei, Xiaoliang TI A symmetric organic-based nonaqueous redox flow battery and its state of charge diagnostics by FTIR SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID ELECTRICAL ENERGY-STORAGE; NITRONYL NITROXIDE RADICALS; RESEARCH-AND-DEVELOPMENT; ELECTROCHEMICAL PERFORMANCE; ELECTRODE MATERIALS; MOLECULAR-WEIGHT; CAPACITY DECAY; SEPARATORS; TRANSPORT; PROGRESS AB Redox flow batteries have shown outstanding promise for grid-scale energy storage to promote utilization of renewable energy and improve grid stability. Nonaqueous battery systems can potentially achieve high energy density because of their broad voltage window. In this paper, we report a new organic redox-active material for use in a nonaqueous redox flow battery, 2-phenyl-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide (PTIO) that has high solubility (> 2.6 M) in organic solvents. PTIO exhibits electrochemically reversible disproportionation reactions and thus can serve as both anolyte and catholyte redox materials in a symmetric flow cell. The PTIO flow battery has a moderate cell voltage of similar to 1.7 V and shows good cyclability under both cyclic voltammetry and flow cell conditions. Moreover, we demonstrate that FTIR can offer accurate estimation of the PTIO concentration in electrolytes and determine the state of charge of the PTIO flow cell, suggesting FTIR as a powerful online battery status sensor. This study is expected to inspire more insights in this under-addressed area of state of charge analysis aiming at operational safety and reliability of flow batteries. C1 [Duan, Wentao; Vemuri, Rama S.; Milshtein, Jarrod D.; Laramie, Sydney; Dmello, Rylan D.; Huang, Jinhua; Zhang, Lu; Vijayakumar, M.; Wang, Wei; Liu, Jun; Darling, Robert M.; Thompson, Levi; Smith, Kyle; Moore, Jeffery S.; Brushett, Fikile R.; Wei, Xiaoliang] Joint Ctr Energy Storage Res, Chicago, IL USA. [Duan, Wentao; Vemuri, Rama S.; Hu, Dehong; Vijayakumar, M.; Wang, Wei; Liu, Jun; Wei, Xiaoliang] Pacific NW Natl Lab, 902 Battelle Blvd, Richland, WA 99352 USA. [Milshtein, Jarrod D.; Dmello, Rylan D.; Brushett, Fikile R.] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Laramie, Sydney; Thompson, Levi] Univ Michigan, 500 S State St, Ann Arbor, MI 48109 USA. [Smith, Kyle; Moore, Jeffery S.] Univ Illinois, 405 North Mathews Ave, Urbana, IL 61801 USA. [Huang, Jinhua; Zhang, Lu] Argonne Natl Lab, 9700 South Cass Ave, Lemont, IL 60439 USA. [Darling, Robert M.] United Technol Res Ctr, 411 Silver Lane, E Hartford, CT 06108 USA. RP Brushett, FR; Wei, XL (reprint author), Joint Ctr Energy Storage Res, Chicago, IL USA.; Wei, XL (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd, Richland, WA 99352 USA.; Brushett, FR (reprint author), MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. EM brushett@mit.edu; Xiaoliang.Wei@pnnl.gov RI Hu, Dehong/B-4650-2010; Wang, Wei/F-4196-2010; Duan, Wentao/E-5742-2011; Murugesan, Vijayakumar/C-6643-2011 OI Hu, Dehong/0000-0002-3974-2963; Wang, Wei/0000-0002-5453-4695; Duan, Wentao/0000-0002-8269-6413; Murugesan, Vijayakumar/0000-0001-6149-1702 FU Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub - U.S. Department of Energy, Office of Science, Basic Energy Sciences; William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility - DOE's Office of Biological and Environmental Research [48374, 48293]; DOE [DE-AC05-76RL01830] FX The flow chemistry development, electrochemistry study, and FTIR measurement in this research were financially supported by the Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences. ESR measurement was supported by the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research, under Proposal # 48374 and 48293. The authors thank Dr Eric Walter for his kind help with ESR. PNNL is a multi-program national laboratory operated by Battelle for DOE under Contract DE-AC05-76RL01830. NR 69 TC 16 Z9 16 U1 16 U2 43 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 15 BP 5448 EP 5456 DI 10.1039/c6ta01177b PG 9 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DK3BP UT WOS:000374790400013 ER PT J AU Sharma, V Mahapatra, MK Krishnan, S Thatcher, Z Huey, BD Singh, P Ramprasad, R AF Sharma, Vinit Mahapatra, Manoj K. Krishnan, Sridevi Thatcher, Zachary Huey, Bryan D. Singh, P. Ramprasad, R. TI Effects of moisture on (La, A)MnO3 (A = Ca, Sr, and Ba) solid oxide fuel cell cathodes: a first-principles and experimental study SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID MIXED CONDUCTING PEROVSKITES; LANTHANUM MANGANITE CATHODE; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; AB-INITIO; DOPED LAMNO3; ELECTROCHEMICAL PERFORMANCE; ELECTRONIC-STRUCTURE; FUNDAMENTAL-ASPECTS; SURFACE-CHEMISTRY AB One of the major challenges in developing clean, environmentally friendly energy technologies such as solid oxide fuel cells (SOFCs) is performance degradation at higher temperatures. Solid oxide fuel cell (SOFC) cathode degradation in the presence of moisture is one of the major concerns. Combining computational and experimental studies provides a comprehensive picture of the interaction between moisture and lanthanum manganite based SOFC cathodes. To better understand the surface chemistry, (La, A)MnO3 (A = Ca, Sr and Ba) (001) surfaces are explored using first-principles calculations. This computational study suggests that dissociative adsorption of water molecules is favored on (La, A)O-terminated (001) surfaces. The covalently unsaturated surface terminal O atom (via strong H-bond) attracts one of the H atoms of the water molecule, with a subsequent breakup of the water molecule into H+ and OH- groups. The surface should also be significantly enriched with A-site dopants under all realistic conditions, with all the three dopants driven to segregate to the surface over a wide range of T-pH(2)O conditions. Atomic force microscopy reveals just such a segregation of dopants to the surface of doped LaMnO3, enhanced in the presence of moisture. It is hypothesized that the interplay of the resulting oxygen vacancy defects and moisture from the operating environment further drives cationic surface segregation, ultimately degrading catalytic activity. In addition to providing insights into the surface chemistry, this combined experimental and computational investigation opens pathways for designing new materials with enhanced catalytic functionality. C1 [Sharma, Vinit; Mahapatra, Manoj K.; Krishnan, Sridevi; Thatcher, Zachary; Huey, Bryan D.; Singh, P.; Ramprasad, R.] Univ Connecticut, Mat Sci & Engn, Storrs, CT USA. [Sharma, Vinit; Krishnan, Sridevi; Thatcher, Zachary; Huey, Bryan D.; Ramprasad, R.] Univ Connecticut, Inst Mat Sci, Storrs, CT USA. [Mahapatra, Manoj K.; Singh, P.] Univ Connecticut, Ctr Clean Energy Engn, Storrs, CT USA. [Sharma, Vinit] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Mahapatra, Manoj K.] Univ Alabama Birmingham, Mat Sci & Engn, Birmingham, AL 35294 USA. RP Sharma, V (reprint author), Univ Connecticut, Mat Sci & Engn, Storrs, CT USA.; Sharma, V (reprint author), Univ Connecticut, Inst Mat Sci, Storrs, CT USA.; Sharma, V (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. EM sharmavk1@ornl.gov FU Office of Fossil Energy, US Department of Energy [DE-FE-0009682]; XSEDE [TG-DMR150046]; University of Connecticut FX This work is supported through a grant from the Office of Fossil Energy, US Department of Energy (DE-FE-0009682). Authors acknowledge the partial computational support through a NSF Teragrid Resource Allocation. VS acknowledges the XSEDE start-up allocation for the award number TG-DMR150046. Discussion with Dr Hom Sharma is gratefully acknowledged. ZT and BDH are grateful to the University of Connecticut SURF grant program. NR 73 TC 3 Z9 3 U1 14 U2 29 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 15 BP 5605 EP 5615 DI 10.1039/c6ta00603e PG 11 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DK3BP UT WOS:000374790400029 ER PT J AU Wang, J Wu, ZX Han, LL Lin, RQ Xiao, WP Xuan, CJ Xin, HLL Wang, DL AF Wang, Jie Wu, Zexing Han, Lili Lin, Ruoqian Xiao, Weiping Xuan, Cuijuan Xin, Huolin. L. Wang, Deli TI Nitrogen and sulfur co-doping of partially exfoliated MWCNTs as 3-D structured electrocatalysts for the oxygen reduction reaction SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID METAL-FREE ELECTROCATALYSTS; CATALYST-FREE SYNTHESIS; N-DOPED GRAPHENE; CARBON NANOTUBES; CODOPED GRAPHENE; ALKALINE MEDIA; BORON; PERFORMANCE; HYBRID; NANOPARTICLES AB Preventing the stacking of graphene sheets is of vital importance for highly efficient and stable fuel cell electrocatalysts. In the present work, we report a 3-D structured carbon nanotube intercalated graphene nanoribbon with N/S co-doping. The nanocomposite is obtained by using high temperature heat-treated thiourea with partially unzipped multi-walled carbon nanotubes. The unique structure preserves both the properties of carbon nanotubes and graphene, exhibiting excellent catalytic performance for the ORR with similar onset and half-wave potentials to those of Pt/C electrocatalysts. Moreover, the stereo structured composite exhibits distinct advantages in long-term stability and methanol poisoning tolerance in comparison to Pt/C. C1 [Wang, Jie; Wu, Zexing; Xiao, Weiping; Xuan, Cuijuan; Wang, Deli] Huazhong Univ Sci & Technol, Sch Chem & Chem Engn, Key Lab Mat Chem Energy Convers & Storage, Hubei Key Lab Mat Chem & Serv Failure,Minist Educ, Wuhan 430074, Peoples R China. [Han, Lili; Lin, Ruoqian; Xin, Huolin. L.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Han, Lili] Tianjin Univ, Sch Mat Sci & Engn, Tianjin 300072, Peoples R China. [Lin, Ruoqian; Xin, Huolin. L.] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA. RP Wang, DL (reprint author), Huazhong Univ Sci & Technol, Sch Chem & Chem Engn, Key Lab Mat Chem Energy Convers & Storage, Hubei Key Lab Mat Chem & Serv Failure,Minist Educ, Wuhan 430074, Peoples R China. EM wangdl81125@hust.edu.cn RI Wang, Deli/K-5029-2012; Wang, Jie/H-3638-2015; Xin, Huolin/E-2747-2010 OI Wang, Jie/0000-0002-7188-3053; Xin, Huolin/0000-0002-6521-868X FU National Natural Science Foundation [21306060, 21573083]; Program for New Century Excellent Talents in Universities of China [NCET-13-0237]; Fundamental Research Funds for the Central University [2013TS136, 2014YQ009] FX This work was supported by the National Natural Science Foundation ( 21306060 and 21573083), the Program for New Century Excellent Talents in Universities of China (NCET-13-0237), and the Fundamental Research Funds for the Central University ( 2013TS136 and 2014YQ009). The authors thank the Analytical and Testing Center of HUST for XRD and STEM measurements. NR 45 TC 6 Z9 6 U1 22 U2 52 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 15 BP 5678 EP 5684 DI 10.1039/c6ta00490c PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DK3BP UT WOS:000374790400038 ER PT J AU Hwang, SM Choi, Y Kim, MG Sohn, YJ Cheon, JY Joo, SH Yim, SD Kuttiyiel, KA Sasaki, K Adzic, RR Park, GG AF Hwang, Sun-Mi Choi, YongMan Kim, Min Gyu Sohn, Young-Jun Cheon, Jae Yeong Joo, Sang Hoon Yim, Sung-Dae Kuttiyiel, Kurian A. Sasaki, Kotaro Adzic, Radoslav R. Park, Gu-Gon TI Enhancement of oxygen reduction reaction activities by Pt nanoclusters decorated on ordered mesoporous porphyrinic carbons SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID MEMBRANE FUEL-CELLS; ABSORPTION FINE-STRUCTURE; PRECIOUS-METAL CATALYSTS; N-C CATALYSTS; FE/N/C-CATALYSTS; CATHODE CATALYSTS; RECENT PROGRESS; PT/C CATALYSTS; ACTIVE-SITES; ELECTROCATALYSTS AB The high cost of Pt-based membrane electrode assemblies (MEAs) is a critical hurdle for the commercialization of polymer electrolyte fuel cells (PEFCs). Recently, non-precious metal-based catalysts (NPMCs) have demonstrated much enhanced activity but their oxygen reduction reaction (ORR) activity is still inferior to that of Pt-based catalysts resulting in a much thicker electrode in the MEA. For the reduction of mass transport and ohmic overpotential we adopted a new concept of catalyst that combines an ultra-low amount of Pt nanoclusters with metal-nitrogen (M-N-x) doped ordered mesoporous porphyrinic carbon (FeCo-OMPC(L)). The 5 wt% Pt/FeCo-OMPC(L) showed a 2-fold enhancement in activities compared to a higher loading of Pt. Our experimental results supported by first-principles calculations indicate that a trace amount of Pt nanoclusters on FeCo-OMPC(L) significantly enhances the ORR activity due to their electronic effect as well as geometric effect from the reduced active sites. In terms of fuel cell commercialization, this class of catalysts is a promising candidate due to the limited use of Pt in the MEA. C1 [Hwang, Sun-Mi; Sohn, Young-Jun; Yim, Sung-Dae; Park, Gu-Gon] Korea Inst Energy Res, Fuel Cell Lab, Daejeon 305343, South Korea. [Choi, YongMan] SABIC Technol Ctr, Riyadh 11551, Saudi Arabia. [Kim, Min Gyu] Pohang Accelerator Lab, Pohang 790784, South Korea. [Cheon, Jae Yeong; Joo, Sang Hoon] Ulsan Natl Inst Sci & Technol, Dept Chem, Ulsan 689798, South Korea. [Joo, Sang Hoon] Ulsan Natl Inst Sci & Technol, Sch Energy & Chem Engn, Ulsan 689798, South Korea. [Kuttiyiel, Kurian A.; Sasaki, Kotaro; Adzic, Radoslav R.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Park, GG (reprint author), Korea Inst Energy Res, Fuel Cell Lab, Daejeon 305343, South Korea. EM gugon@kier.re.kr RI Kim, Min-Gyu/D-8949-2013; Joo, Sang Hoon/E-5898-2010 OI Kim, Min-Gyu/0000-0002-2366-6898; FU Korea Institute of Energy Technology Evaluation and Planning (KETEP) from the Ministry of Trade, Industry & Energy, Republic of Korea [20133030011320]; Research and Development Program of the Korea Institute of Energy Research (KIER) [B6-2421]; Brookhaven National laboratory [DE-SC0012704]; National Energy Research Scientific Computing Center [DE-AC02-05CH11231] FX This research was supported by the New & Renewable Energy Core Technology Program of the Korea Institute of Energy Technology Evaluation and Planning (KETEP) granted financial resource from the Ministry of Trade, Industry & Energy, Republic of Korea (No. 20133030011320) and Research and Development Program of the Korea Institute of Energy Research (KIER) (B6-2421). This work was also performed in collaboration with Brookhaven National laboratory under contract no. DE-SC0012704. DFT calculations were performed at the KAUST Supercomputing Laboratory and the National Energy Research Scientific Computing Center (Contract No. DE-AC02-05CH11231). NR 61 TC 0 Z9 0 U1 11 U2 35 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 16 BP 5869 EP 5876 DI 10.1039/c5ta09915c PG 8 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DK3BR UT WOS:000374790700014 ER PT J AU Acik, M Darling, SB AF Acik, Muge Darling, Seth B. TI Graphene in perovskite solar cells: device design, characterization and implementation SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Review ID HOLE-CONDUCTOR-FREE; POWER CONVERSION EFFICIENCY; FORMAMIDINIUM LEAD TRIHALIDE; CARBON COUNTER ELECTRODE; ORGANOMETAL HALIDE PEROVSKITES; POLYMER PHOTOVOLTAIC DEVICES; HIGH-PERFORMANCE; SOLID-STATE; HIGHLY EFFICIENT; LOW-TEMPERATURE AB Conversion of light energy directly into electricity by solar cell devices represents one of the most promising options for highly scalable renewable power. Tremendous effort has been directed at improving photovoltaic (PV) conversion efficiencies, resulting in dramatic device performance increases over the past two decades for novel, cost-effective PV systems. Nevertheless, performance issues related to device stability, scalability, and flexibility prevent these novel designs from achieving their market potential. For mechanically flexible architectures, integration of new materials such as graphene-derived nanomaterials (i.e. graphene/graphite oxide and their modified analogs with other nanocarbons and carbon nanotubes) may be necessary to enhance alternatives to silicon-based PV systems. Among the diverse solar technologies, perovskite solar cells-most notably organometal halides-have stood out from the crowd with solar efficiencies over 20% and potential for highly scalable manufacturing. Here, we review the use of graphene and graphene-derived nanomaterials in new designs of perovskite solar cells associated with organic-inorganic metal halide perovskites utilized as light-harvesting layers, outlining design perspectives, device characterization, and performance. Recent efforts to clarify stability issues and efficiency control mechanisms are also briefly discussed, and we provide some perspective on the currently available literature and future research directions in the field. C1 [Acik, Muge; Darling, Seth B.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Lemont, IL 60439 USA. [Darling, Seth B.] Univ Chicago, Inst Mol Engn, 5640 S Ellis Ave, Chicago, IL 60637 USA. RP Acik, M; Darling, SB (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Lemont, IL 60439 USA.; Darling, SB (reprint author), Univ Chicago, Inst Mol Engn, 5640 S Ellis Ave, Chicago, IL 60637 USA. EM macik@anl.gov; darling@anl.gov RI Acik, Muge/A-4931-2014 FU Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility [DE-AC02-06CH11357]; Argonne National Laboratory FX This work was performed at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility under Contract No. DE-AC02-06CH11357. M. A. also acknowledges support from the Joseph Katz Named Fellowship at Argonne National Laboratory. NR 273 TC 12 Z9 12 U1 58 U2 128 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 17 BP 6185 EP 6235 DI 10.1039/c5ta09911k PG 51 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DK4BV UT WOS:000374862600001 ER PT J AU Zhou, DH Peer, M Yang, ZZ Pol, VG Key, FD Jorne, J Foley, HC Johnson, CS AF Zhou, Dehua Peer, Maryam Yang, Zhenzhen Pol, Vilas G. Key, Fulya Dogan Jorne, Jacob Foley, Henry C. Johnson, Christopher S. TI Long cycle life microporous spherical carbon anodes for sodium-ion batteries derived from furfuryl alcohol SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID ELECTROCHEMICAL INSERTION; PETROLEUM COKES; ENERGY-STORAGE; LOW-COST; PERFORMANCE; ELECTROLYTE; LITHIUM; NA; NANOFIBERS; CHALLENGES AB Spherical micron-sized carbon powders were synthesized from feedstock furfuryl alcohol and tested as anodes in sodiumion batteries (SIBs). A long cycle life of 1000 cycles is achievable with this carbon at C rate (3-4 mg cm(-2) loading and i = 200 mA g(-1)) yielding a steady capacity of ca. 115 mA h g(-1). The results from solid-state Na-23 MAS NMR analyses of cycled electrodes indicate no correlation in voltage profiles with sodium site nature (graphene or nanopores), which is a new observation in SIB carbon anodes. C1 [Zhou, Dehua; Yang, Zhenzhen; Key, Fulya Dogan; Johnson, Christopher S.] Argonne Natl Lab, Electrochem Energy Storage Dept, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. [Peer, Maryam; Foley, Henry C.] Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA. [Pol, Vilas G.] Purdue Univ, Sch Chem Engn, W Lafayette, IN 47907 USA. [Zhou, Dehua; Jorne, Jacob] Univ Rochester, Dept Chem Engn, Rochester, NY 14627 USA. RP Johnson, CS (reprint author), Argonne Natl Lab, Electrochem Energy Storage Dept, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. EM cjohnson@anl.gov FU U.S. DOE, Office of Science [DE-AC02-06CH11357] FX This work was supported by the U.S. DOE, Office of Science under Contract No. DE-AC02-06CH11357. High field NMR access at the Environmental Molecular Sciences Laboratory at the Pacific Northwest National Laboratory is gratefully acknowledged. NR 29 TC 5 Z9 5 U1 20 U2 40 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2016 VL 4 IS 17 BP 6271 EP 6275 DI 10.1039/c6ta00242k PG 5 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA DK4BV UT WOS:000374862600005 ER PT J AU Jacobs, IE Aasen, EW Oliveira, JL Fonseca, TN Roehling, JD Li, J Zhang, GW Augustine, MP Mascal, M Moule, AJ AF Jacobs, Ian E. Aasen, Erik W. Oliveira, Julia L. Fonseca, Tayane N. Roehling, John D. Li, Jun Zhang, Gwangwu Augustine, Matthew P. Mascal, Mark Moule, Adam J. TI Comparison of solution-mixed and sequentially processed P3HT:F4TCNQ films: effect of doping-induced aggregation on film morphology SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Article ID MOLYBDENUM DITHIOLENE COMPLEX; CHARGE-TRANSFER; CONJUGATED POLYMERS; POLY(3-HEXYLTHIOPHENE) NANOFIBERS; DOPANT; LAYERS; TRANSPORT; TETRAFLUOROTETRACYANOQUINODIMETHANE; PHTHALOCYANINE; SOLUBILITY AB Doping polymeric semiconductors often drastically reduces the solubility of the polymer, leading to difficulties in processing doped films. Here, we compare optical, electrical, and morphological properties of P3HT films doped with F4TCNQ, both from mixed solutions and using sequential solution processing with orthogonal solvents. We demonstrate that sequential doping occurs rapidly (<1 s), and that the film doping level can be precisely controlled by varying the concentration of the doping solution. Furthermore, the choice of sequential doping solvent controls whether dopant anions are included or excluded from polymer crystallites. Atomic force microscopy (AFM) reveals that sequential doping produces significantly more uniform films on the nanoscale than the mixed-solution method. In addition, we show that mixed-solution doping induces the formation of aggregates even at low doping levels, resulting in drastic changes to film morphology. Sequentially coated films show 3-15 times higher conductivities at a given doping level than solution-doped films, with sequentially doped films processed to exclude dopant anions from polymer crystallites showing the highest conductivities. We propose a mechanism for doping induced aggregation in which the shift of the polymer HOMO level upon aggregation couples ionization and solvation energies. To show that the methodology is widely applicable, we demonstrate that several different polymer: dopant systems can be prepared by sequential doping. C1 [Jacobs, Ian E.; Aasen, Erik W.; Oliveira, Julia L.; Fonseca, Tayane N.; Li, Jun; Moule, Adam J.] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA. [Roehling, John D.] Lawrence Livermore Natl Lab, Div Mat Sci, 7000 East Ave, Livermore, CA 94550 USA. [Zhang, Gwangwu; Augustine, Matthew P.; Mascal, Mark; Moule, Adam J.] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA. RP Moule, AJ (reprint author), Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA.; Moule, AJ (reprint author), Univ Calif Davis, Dept Chem, Davis, CA 95616 USA. EM amoule@ucdavis.edu OI Moule, Adam/0000-0003-1354-3517 FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-SC0010419]; U.S. Department of Energy (DOE) by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; CAPES Foundation, Ministry of Education of Brazil, Brasilia, Brazil [DF 70040-020] FX This research project was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, under Award No. DE-SC0010419. This work was also performed in part under the auspices of the U.S. Department of Energy (DOE) by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. J. L. O. (CAPES Scholar No. 88888.038733/2013-00) and T. N. F. (CAPES Scholar No. 88888.039070/2013-00) would like to acknowledge the support of CAPES Foundation, Ministry of Education of Brazil, Brasilia - DF 70040-020, Brazil. The authors would also like to thank the group of Seth Marder for providing the Mo(tfd)3 sample, Joseph Sit and Ray Hickey for assistance with TEM sample preparation, and Thomas Harrelson helpful discussion. NR 52 TC 10 Z9 10 U1 8 U2 19 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 2016 VL 4 IS 16 BP 3454 EP 3466 DI 10.1039/c5tc04207k PG 13 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DK2ZU UT WOS:000374785300012 ER PT J AU Ramasamy, K Sims, H Keshavarz, S Naghibolashrafi, N Gupta, A AF Ramasamy, Karthik Sims, Hunter Keshavarz, Sahar Naghibolashrafi, Nariman Gupta, Arunava TI Nanocrystals of CuCr2S4-xSex chalcospinels with tunable magnetic properties SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Article ID TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; SPINELS; SEMICONDUCTORS; SPINTRONICS; TRANSITION AB Ferromagnetic materials exhibiting large spin polarization at room temperature have been actively pursued in recent years for the development of next-generation spintronic devices. Chromium-based chalcospinels are the only ternary chalcogenide-containing magnetic materials with Curie temperatures above room temperature. However, the magnetic and electronic properties of chromium-based chalcospinels at the nanoscale level are not well understood. We have developed a facile colloidal method for the synthesis of CuCr2S4-xSex (0 <= x <= 4) nanocrystals over the entire composition range. Systematic changes in the lattice parameter and elemental composition confirm formation of CuCr2S4-xSex (0 <= x <= 4) nanocrystals. The dimensions of the nanocrystals, as determined from TEM images, vary from 12 +/- 1.4 nm to 21 +/- 1.4 nm. The Curie temperature (T-C) shows a systematic increase with increasing selenium content. Saturation magnetization and coercivity values of CuCr2S4-xSex (0 <= x <= 4) nanocrystals at 5 K are found to steadily increase up to x = 3. Electronic structure calculations as a function of composition and size using density functional theory suggest ferromagnetic ordering over the entire composition range with partial spin polarization for the bulk materials. Furthermore, the calculations predict complete opening-up of a gap at the Fermi level in the minority spin channel at reduced dimensions to render them completely spin polarized, i.e., display half-metallic characteristics. C1 [Ramasamy, Karthik] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA. [Sims, Hunter] German Res Sch Simulat Sci, D-52425 Julich, Germany. [Keshavarz, Sahar; Naghibolashrafi, Nariman; Gupta, Arunava] Univ Alabama, Ctr Mat Informat Technol, Tuscaloosa, AL 35487 USA. RP Ramasamy, K (reprint author), Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA.; Gupta, A (reprint author), Univ Alabama, Ctr Mat Informat Technol, Tuscaloosa, AL 35487 USA. EM kramasamy@lanl.gov; agupta@mint.ua.edu OI Sims, Hunter/0000-0001-7631-2754 FU National Science Foundation [CHE-1508259]; U.S. Department of Energy [DE-AC52-06NA25396] FX Synthesis, X-ray, TEM, SEM and magnetic characterization work was done at the University of Alabama, supported by the National Science Foundation under Grant No. CHE-1508259. Some TEM analysis was performed at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Los Alamos National Laboratory, an affirmative action equal opportunity employer, is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy under contract DE-AC52-06NA25396. NR 40 TC 0 Z9 0 U1 4 U2 10 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 2016 VL 4 IS 16 BP 3628 EP 3639 DI 10.1039/c5tc04448k PG 12 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA DK2ZU UT WOS:000374785300033 ER PT J AU Feldberg, SW Lewis, ER AF Feldberg, Stephen W. Lewis, Ernie R. TI Concentration and Density Changes at an Electrode Surface and the Principle of Unchanging Total Concentration SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article ID PARTIAL MOLAR VOLUMES; NATURAL-CONVECTION; VOLTAMMETRY; MICROELECTRODES; FERROCENE; ABSENCE AB The principle of unchanging total concentration as described by Oldham and Feldberg [J. Phys. Chem. B, 103, 1699 (1999)] is invoked to analyze systems comprising a redox pair (X-1(z1) and X-2(z2)) plus one or more non-electroactive species (X-3(z3), X-4(z4) center dot center dot center dot X-jmax(zjmax)) where X-j(zj) is the jth species with charge z(j) and concentration; c(j). The principle states that if the diffusion coefficients for all species are identical and mass transport is governed by the Nernst-Planck expression, the total concentration does not change during any electrochemical perturbation, i.e.: Sigma(jmax)(j=1) [X-j(zj)] = Sigma(jmax)(j=1) c(j) = S-P With this principle we deduce the electrochemically induced difference between the surface and bulk concentrations for each species. Those concentration differences are translated into density differences which are a function of the density of the solvent and of the concentration differences, molecular masses and the standard partial molar volumes of all species. Those density differences in turn can induce convection that will ultimately modify the observed current. However, we did not attempt to quantify details of the natural convection and current modification produced by those density differences. The principle of unchanging total concentration also allows us to suggest experimental ploys that might minimize, if not eliminate, density differences; if there are no density differences there should be no convection save for the possibility of spontaneous convection which Amatore, Szunerits, Thouin and Warkocz [J. Electroanal. Chem., 500 62 (2001)] have identified as a mode of convection that does not depend upon "macroscopic flow or density gradient". Following the lead of Ngamchuea, Eloul, Tschulik and Compton [Anal. Chem., 87, 7226 (2015)] we did not consider spontaneous convection in the present work. (C) 2016 The Electrochemical Society. All rights reserved. C1 [Feldberg, Stephen W.; Lewis, Ernie R.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Feldberg, SW (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM feldberg@bnl.gov FU U.S. Department of Energy's Atmospheric System Research Program (Office of Science, OBER) [DE-SC00112704] FX SWF thanks John Miller and the Chemistry Department, Brookhaven National Laboratory, for support of his guest appointment; Henry White, Martin Edwards, Kim McKelvey, Hugh Isaacs and Irina Svir are also thanked for helpful comments and suggestions. ERL was supported by the U.S. Department of Energy's Atmospheric System Research Program (Office of Science, OBER) under contract DE-SC00112704. This work is dedicated to our colleague Prof. Allen J. Bard with all best wishes. NR 17 TC 1 Z9 1 U1 4 U2 9 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 0013-4651 EI 1945-7111 J9 J ELECTROCHEM SOC JI J. Electrochem. Soc. PY 2016 VL 163 IS 4 BP H3167 EP H3172 DI 10.1149/2.0231604jes PG 6 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA DK9XG UT WOS:000375284500008 ER PT J AU Chang, SL Selvaraj, SK Choi, YY Hong, S Nakhmanson, SM Takoudis, CG AF Chang, Siliang Selvaraj, Sathees Kannan Choi, Yoon-Young Hong, Seungbum Nakhmanson, Serge M. Takoudis, Christos G. TI Atomic layer deposition of environmentally benign SnTiOx as a potential ferroelectric material SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A LA English DT Article ID EPITAXIAL-GROWTH; THIN-FILMS; TEMPERATURE; PEROVSKITE; TIO2; SN AB Inspired by the need to discover environmentally friendly, lead-free ferroelectric materials, here the authors report the atomic layer deposition of tin titanate (SnTiOx) aiming to obtain the theoretically predicted perovskite structure that possesses ferroelectricity. In order to establish the growth conditions and probe the film structure and ferroelectric behavior, the authors grew SnTiOx films on the commonly used Si(100) substrate. Thin films of SnTiOx have been successfully grown at a deposition temperature of 200 degrees C, with a Sn/Ti atomic layer deposition (ALD) cycle ratio of 2: 3 and post-deposition heat treatments under different conditions. X-ray photoelectron spectroscopy revealed excellent composition tunability of ALD. X-ray diffraction spectra suggested anatase phase for all films annealed at 650 and 350 degrees C, with peak positions shifted toward lower 2-theta angles indicating enlarged unit cell volume. The film annealed in O-2 at 350 degrees C exhibited piezoresponse amplitude and phase hysteresis loops, indicative of the existence of switchable polarization. (C) 2015 American Vacuum Society. C1 [Chang, Siliang; Selvaraj, Sathees Kannan] Univ Illinois, Dept Chem Engn, Chicago, IL 60607 USA. [Choi, Yoon-Young; Hong, Seungbum] Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA. [Nakhmanson, Serge M.] Univ Connecticut, Inst Mat Sci, Dept Mat Sci & Engn, Storrs, CT 06269 USA. [Takoudis, Christos G.] Univ Illinois, Dept Bioengn & Chem Engn, Chicago, IL 60607 USA. RP Takoudis, CG (reprint author), Univ Illinois, Dept Bioengn & Chem Engn, Chicago, IL 60607 USA. EM takoudis@uic.edu RI Hong, Seungbum/B-7708-2009 OI Hong, Seungbum/0000-0002-2667-1983 FU National Science Foundation [CDMR 1309114, CBET 1067424, EEC 1062943]; U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division FX This project was supported by National Science Foundation (CDMR 1309114, CBET 1067424, and EEC 1062943). The GIXRD studies were carried out in the Frederick Seitz Material Research Laboratory Central Facilities, University of Illinois at Urbana-Champaign. The authors would also like to thank Gregory Jursich for many helpful discussions. The work at Argonne (Y.C. and S.H., PFM imaging and hysteresis loop measurement) was supported by U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. NR 23 TC 0 Z9 0 U1 5 U2 13 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 PY 2016 VL 34 IS 1 AR 01A119 DI 10.1116/1.4935650 PG 5 WC Materials Science, Coatings & Films; Physics, Applied SC Materials Science; Physics GA DK7OO UT WOS:000375115800020 ER PT J AU Humayun, MT Divan, R Liu, YZ Gundel, L Solomon, PA Paprotny, I AF Humayun, Md Tanim Divan, Ralu Liu, Yuzi Gundel, Lara Solomon, Paul A. Paprotny, Igor TI Novel chemoresistive CH4 sensor with 10 ppm sensitivity based on multiwalled carbon nanotubes functionalized with SnO2 nanocrystals SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A LA English DT Article ID ATOMIC LAYER DEPOSITION; GAS SENSOR; ROOM-TEMPERATURE; SENSING CHARACTERISTICS; PLASMA TREATMENT; VANADIUM-OXIDE; THIN-FILMS; METHANE; RAMAN; NANOCOMPOSITE AB Chemoresistive sensors based on multiwalled carbon nanotubes (MWCNTs) functionalized with SnO2 nanocrystals (NCs) have great potential for detecting trace gases at low concentrations (single ppm levels) at room temperature, because the SnO2 nanocrystals act as active sites for the chemisorption of gas molecules, and carbon nanotubes (CNTs) act as an excellent current carrying platform, allowing the adsorption of gas on SnO2 to modulate the resistance of the CNTs. However, uniform conjugation of SnO2 NCs with MWCNTs is challenging. An effective atomic layer deposition based approach to functionalize the surface of MWCNTs with SnO2 NCs, resulting in a novel CH4 sensor with 10 ppm sensitivity, is presented in this paper. Scanning electron microscopy, transmission electron microscopy (TEM), energy dispersive x-ray spectroscopy, and Raman spectroscopy were implemented to study the morphology, elemental composition, and the crystal quality of SnO2 functionalized MWCNTs. High resolution TEM images showed that the crystal quality of the functionalizing SnO2 NCs was of high quality with clear lattice fringes and the dimension almost three times smaller than shown thus far in literature. A lift-off based photolithography technique comprising bilayer photoresists was optimized to fabricate SnO2 functionalized MWCNTs-based chemoresistor sensor, which at room temperature can reliably sense below 10 ppm of CH4 in air. Such low level gas sensitivity, with significant reversible relative resistance change, is believed to be the direct result of the successful functionalization of the MWCNT surface by SnO2 NCs. (C) 2015 American Vacuum Society. C1 [Humayun, Md Tanim; Paprotny, Igor] Univ Illinois, Dept Elect & Comp Engn, Chicago, IL 60607 USA. [Divan, Ralu; Liu, Yuzi] Argonne Natl Lab, Ctr Nanoscale Mat, Lemont, IL 60439 USA. [Gundel, Lara] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Solomon, Paul A.] US EPA, Las Vegas, NV 89199 USA. RP Paprotny, I (reprint author), Univ Illinois, Dept Elect & Comp Engn, Chicago, IL 60607 USA. EM paprotny@uic.edu FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Aclima Inc. [2015-07496] FX The authors would like to thank Alex B. Martinson for SnO2 deposition by ALD and Daniel Rosenmann for metal deposition. 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. The project is also in part funded by a grant from Aclima Inc., award No. 2015-07496. The U.S. Environmental Protection Agency, through its Office of Research and Development, collaborated in the research described here. It has been subjected to Agency review and approved for publication. NR 38 TC 1 Z9 1 U1 11 U2 19 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 PY 2016 VL 34 IS 1 AR 01A131 DI 10.1116/1.4936384 PG 7 WC Materials Science, Coatings & Films; Physics, Applied SC Materials Science; Physics GA DK7OO UT WOS:000375115800032 ER PT J AU Mane, AU Elam, JW Goldberg, A Seidel, TE Halls, MD Current, MI Despres, J Byl, O Tang, Y Sweeney, J AF Mane, Anil U. Elam, Jeffrey W. Goldberg, Alexander Seidel, Thomas E. Halls, Mathew D. Current, Michael I. Despres, Joseph Byl, Oleg Tang, Ying Sweeney, Joseph TI Atomic layer deposition of boron-containing films using B2F4 SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A LA English DT Article ID JUNCTION FORMATION; SURFACE-CHEMISTRY; SILICON AB Ultrathin and conformal boron-containing atomic layer deposition (ALD) films could be used as a shallow dopant source for advanced transistor structures in microelectronics manufacturing. With this application in mind, diboron tetrafluoride (B2F4) was explored as an ALD precursor for the deposition of boron containing films. Density functional theory simulations for nucleation on silicon (100) surfaces indicated better reactivity of B2F4 in comparison to BF3. Quartz crystal microbalance experiments exhibited growth using either B2F4-H2O for B2O3 ALD, or B2F4-disilanc (Si2H6) for B ALD, but in both cases, the initial growth per cycle was quite low (<= 0.2 angstrom/cycle) and decreased to near zero growth after 8-30 ALD cycles, However, alternating between B2F4-H2O and trimethyl aluminum (TMA)-H2O ALD cycles resulted in sustained growth at similar to 0.65 angstrom/cycle, suggesting that the dense OH surface termination produced by the TMA-H2O combination enhances the uptake of B2F4 precursor. The resultant boron containing films were analyzed for composition by x-ray photoelectron spectroscopy, and capacitance measurements indicated an insulating characteristic. Finally, diffused boron profiles less than 100 angstrom were obtained after rapid thermal anneal of the boron containing ALD film. (C) 2015 American Vacuum Society. C1 [Mane, Anil U.; Elam, Jeffrey W.] Argonne Natl Lab, Argonne, IL 60126 USA. [Goldberg, Alexander; Halls, Mathew D.] Schrodinger Inc, San Diego, CA 92122 USA. [Seidel, Thomas E.] Seitek50, Palm Coast, FL 32135 USA. [Current, Michael I.] Current Sci, San Jose, CA 95124 USA. [Despres, Joseph; Byl, Oleg; Tang, Ying; Sweeney, Joseph] Entegris, Danbury, CT 06810 USA. RP Mane, AU (reprint author), Argonne Natl Lab, Argonne, IL 60126 USA. EM amane@anl.gov FU U.S. Department of Energy, Office of Science [DE-AC02-06CH11357] FX The authors thank Jeff Maher of the Evans Analytic Group for the SIMS analysis and Steven Shatas of Modular Process Technology for the RTA processing. The work at Argonne was supported by the U.S. Department of Energy, Office of Science, operated under Contract No. DE-AC02-06CH11357 by UChicago Argonne, LLC. NR 17 TC 0 Z9 0 U1 7 U2 7 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 PY 2016 VL 34 IS 1 AR 01A132 DI 10.1116/1.4935651 PG 5 WC Materials Science, Coatings & Films; Physics, Applied SC Materials Science; Physics GA DK7OO UT WOS:000375115800033 ER PT J AU O'Mahony, A Craven, CA Minot, MJ Popecki, MA Renaud, JM Bennis, DC Bond, JL Stochaj, ME Foley, MR Adams, BW Mane, AU Elam, JW Ertley, C Siegmund, OHW AF O'Mahony, Aileen Craven, Christopher A. Minot, Michael J. Popecki, Mark A. Renaud, Joseph M. Bennis, Daniel C. Bond, Justin L. Stochaj, Michael E. Foley, Michael R. Adams, Bernhard W. Mane, Anil U. Elam, Jeffrey W. Ertley, Camden Siegmund, Oswald H. W. TI Atomic layer deposition of alternative glass microchannel plates SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A LA English DT Article ID SECONDARY-ELECTRON YIELD; MCP-PMT; FILMS; PHOTODETECTORS; DETECTORS AB The technique of atomic layer deposition (ALD) has enabled the development of alternative glass microchannel plates (MCPs) with independently tunable resistive and emissive layers, resulting in excellent thickness uniformity across the large area (20 x 20 cm), high aspect ratio (60: 1 L/d) glass substrates. Furthermore, the use of ALD to deposit functional layers allows the optimal substrate material to be selected, such as borosilicate glass, which has many benefits compared to the lead-oxide glass used in conventional MCPs, including increased stability and lifetime, low background noise, mechanical robustness, and larger area (at present up to 400 cm(2)). Resistively stable, high gain MCPs are demonstrated due to the deposition of uniform ALD resistive and emissive layers on alternative glass microcapillary substrates. The MCP performance characteristics reported include increased stability and lifetime, low background noise (0.04 events cm(-2) s(-1)), and low gain variation (+/- 5%). (C) 2015 American Vacuum Society. C1 [O'Mahony, Aileen; Craven, Christopher A.; Minot, Michael J.; Popecki, Mark A.; Renaud, Joseph M.; Bennis, Daniel C.; Bond, Justin L.; Stochaj, Michael E.; Foley, Michael R.; Adams, Bernhard W.] Incom Inc, 294 Southbridge Rd, Charlton, MA 01507 USA. [Mane, Anil U.; Elam, Jeffrey W.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Ertley, Camden; Siegmund, Oswald H. W.] Univ Calif Berkeley, Space Sci Lab, 7 Gauss Way, Berkeley, CA 94720 USA. RP O'Mahony, A (reprint author), Incom Inc, 294 Southbridge Rd, Charlton, MA 01507 USA. EM aom@incomusa.com FU U.S. Department of Energy SBIR/STTR Programs [DE-SC0009717, DE-SC0011262] FX The authors acknowledge Matthew J. Wetstein, Andrey Elagin, and Henry J. Frisch for their contributions to this work. This material is based upon work supported by the U.S. Department of Energy SBIR/STTR Programs, under Award Nos. DE-SC0009717 and DE-SC0011262. NR 35 TC 1 Z9 1 U1 7 U2 13 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 PY 2016 VL 34 IS 1 AR 01A128 DI 10.1116/1.4936231 PG 7 WC Materials Science, Coatings & Films; Physics, Applied SC Materials Science; Physics GA DK7OO UT WOS:000375115800029 ER PT J AU Head-Gordon, M AF Head-Gordon, Martin TI Untitled SO MOLECULAR PHYSICS LA English DT Editorial Material ID WAVE-FUNCTIONS; DENSITY; SPIN C1 [Head-Gordon, Martin] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Head-Gordon, Martin] Univ Calif Berkeley, 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), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM mhg@cchem.berkeley.edu NR 18 TC 0 Z9 0 U1 3 U2 6 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 0026-8976 EI 1362-3028 J9 MOL PHYS JI Mol. Phys. PY 2016 VL 114 IS 9 BP 1445 EP 1446 DI 10.1080/00268976.2016.1170421 PG 2 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA DK7CV UT WOS:000375083400001 ER PT J AU Mahajan, KD Ruan, G Dorcena, CJ Vieira, G Nabar, G Bouxsein, NF Chalmers, JJ Bachand, GD Sooryakumar, R Winter, JO AF Mahajan, K. D. Ruan, G. Dorcena, C. J. Vieira, G. Nabar, G. Bouxsein, N. F. Chalmers, J. J. Bachand, G. D. Sooryakumar, R. Winter, J. O. TI Steering microtubule shuttle transport with dynamically controlled magnetic fields SO NANOSCALE LA English DT Article ID MOTOR PROTEIN; UNIDIRECTIONAL TRANSPORT; AUTONOMOUS MOVEMENT; MOLECULAR MOTORS; ACTIVE-TRANSPORT; KINESIN; MOTILITY; SURFACES; CHANNELS; ARRAYS AB Nanoscale control of matter is critical to the design of integrated nanosystems. Here, we describe a method to dynamically control directionality of microtubule (MT) motion using programmable magnetic fields. MTs are combined with magnetic quantum dots (i.e., MagDots) that are manipulated by external magnetic fields provided by magnetic nanowires. MT shuttles thus undergo both ATP-driven and externally-directed motion with a fluorescence component that permits simultaneous visualization of shuttle motion. This technology is used to alter the trajectory of MTs in motion and to pin MT motion. Such an approach could be used to evaluate the MT-kinesin transport system and could serve as the basis for improved lab-on-a-chip technologies based on MT transport. C1 [Mahajan, K. D.; Ruan, G.; Dorcena, C. J.; Nabar, G.; Chalmers, J. J.; Winter, J. O.] Ohio State Univ, William G Lowrie Dept Chem & Biomol Engn, 151 West Woodruff Ave, Columbus, OH 43210 USA. [Ruan, G.] Nanjing Univ, Coll Engn & Appl Sci, Dept Biomed Engn, Nanjing 200697, Jiangsu, Peoples R China. [Vieira, G.; Sooryakumar, R.] Ohio State Univ, Dept Phys, 174 W 18th Ave, Columbus, OH 43210 USA. [Bouxsein, N. F.; Bachand, G. D.] Sandia Natl Labs, Ctr Integrated Nanotechnol, POB 5800, Albuquerque, NM 87185 USA. [Winter, J. O.] Ohio State Univ, Dept Biomed Engn, Columbus, OH 43210 USA. RP Winter, JO (reprint author), Ohio State Univ, William G Lowrie Dept Chem & Biomol Engn, 151 West Woodruff Ave, Columbus, OH 43210 USA.; Winter, JO (reprint author), Ohio State Univ, Dept Biomed Engn, Columbus, OH 43210 USA. EM winter.63@osu.edu OI Bachand, George/0000-0002-3169-9980 FU National Science Foundation [CMMI-0900377, DMR-1206745, EEC-0914790, DMR-0820414]; U.S. Army Research Office [W911NF-14-1-0289]; Ohio State University Nanoscale Science and Engineering Center for Affordable Nanoengineering of Polymeric Biomedical Devices [EEC-0914790]; Materials Science and Engineering Research Center for Emergent Materials [DMR-0820414]; Institute for Materials Research; Chinese Central Government; Priority Academic Program Development Fund of Jiangsu Higher Education Institutions (PAPD), Nanjing University; "Tian-Di" Foundation, College of Engineering and Sciences, Nanjing University, China; U.S. Department of Energy (DOE) Office of Science [C2011B21]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors gratefully acknowledge the support of the National Science Foundation, grant numbers: CMMI-0900377, DMR-1206745, EEC-0914790, DMR-0820414, the U.S. Army Research Office under Contract W911NF-14-1-0289, the Ohio State University Nanoscale Science and Engineering Center for Affordable Nanoengineering of Polymeric Biomedical Devices EEC-0914790, Materials Science and Engineering Research Center for Emergent Materials DMR-0820414, and the Institute for Materials Research, a "Thousand Young Global Talents" award from the Chinese Central Government, Priority Academic Program Development Fund of Jiangsu Higher Education Institutions (PAPD), Nanjing University and the "Tian-Di" Foundation, College of Engineering and Sciences, Nanjing University, China. This work was 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, project number C2011B21. 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 44 TC 1 Z9 1 U1 3 U2 8 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 2016 VL 8 IS 16 BP 8641 EP 8649 DI 10.1039/c5nr08529b PG 9 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DK3BA UT WOS:000374788800028 PM 27049749 ER PT J AU Amrillah, T Vandrangi, SK Bitla, Y Do, TH Liao, SC Tsai, CY Chin, YY Liu, YT Lin, ML He, Q Lin, HJ Lee, HY Lai, CH Arenholz, E Juang, JY Chu, YH AF Amrillah, Tahta Vandrangi, Suresh K. Bitla, Yugandhar Do, Thi Hien Liao, Sheng-Chieh Tsai, Chih-Ya Chin, Yi-Ying Liu, Yen-Ting Lin, Man-Ling He, Qing Lin, Hong-Ji Lee, Hsin-Yi Lai, Chih-Huang Arenholz, Elke Juang, Jenh-Yih Chu, Ying-Hao TI Tuning the magnetic properties of self-assembled BiFeO3-CoFe2O4 heteroepitaxy by magneto-structural coupling SO NANOSCALE LA English DT Article ID THIN-FILMS; NANOSTRUCTURES; SPINEL; FUNCTIONALITY; ANISOTROPY; PHASE AB Magnetic and multiferroic nanocomposites with two distinct phases have been a topic of intense research for their profound potential applications in the field of spintronics. In addition to growing high-quality phase separated heteroepitaxial nanocomposites, the strain engineering that is conducive to enhance the tunability of material properties, in general, and the magnetic properties, in particular, is of utmost importance in exploring new possibilities. Here, we investigated the magneto-structural coupling between anti-ferromagnetic BiFeO3 (BFO) and ferrimagnetic CoFe2O4 (CFO) in self-assembled vertically aligned nanocomposites grown on LaAlO3 (LAO) and SrTiO3 (STO) substrates. We found that BFO exhibits tetragonal (T) and rhombohedral (R) structures as the stable phases and CFO has high magnetocrystalline anisotropy even in the form of nanocomposites. The temperature and magnetic field dependent magnetizations of T_ BFO-CFO/LAO and R_ BFO-CFO/STO nanocomposites primarily demonstrate the magnetoelastic coupling between these variants. C1 [Amrillah, Tahta; Lin, Man-Ling; Juang, Jenh-Yih; Chu, Ying-Hao] Natl Chiao Tung Univ, Dept Electrophys, Hsinchu 30010, Taiwan. [Vandrangi, Suresh K.; Bitla, Yugandhar; Do, Thi Hien; Chu, Ying-Hao] Natl Chiao Tung Univ, Dept Mat Sci & Engn, Hsinchu 30010, Taiwan. [Do, Thi Hien; Chu, Ying-Hao] Acad Sinica, Inst Phys, Taipei 11529, Taiwan. [Liao, Sheng-Chieh] Natl Tsing Hua Univ, Dept Mat Sci & Engn, Hsinchu 30013, Taiwan. [Tsai, Chih-Ya] Natl Chiao Tung Univ, Dept Photon, Hsinchu 30010, Taiwan. [Tsai, Chih-Ya] Natl Chiao Tung Univ, Inst Electroopt Engn, Hsinchu 30010, Taiwan. [Chin, Yi-Ying; Liu, Yen-Ting; Lin, Man-Ling; Lin, Hong-Ji; Lee, Hsin-Yi] Natl Synchrotron Radiat Res Ctr, Hsinchu 30076, Taiwan. [He, Qing] Univ Durham, Dept Phys, Durham DH1 3LE, England. [Arenholz, Elke] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Juang, JY; Chu, YH (reprint author), Natl Chiao Tung Univ, Dept Electrophys, Hsinchu 30010, Taiwan.; Chu, YH (reprint author), Natl Chiao Tung Univ, Dept Mat Sci & Engn, Hsinchu 30010, Taiwan.; Chu, YH (reprint author), Acad Sinica, Inst Phys, Taipei 11529, Taiwan. EM jyjuang@cc.nctu.edu.tw; yhc@nctu.edu.tw RI He, Qing/E-3202-2010; Ying-Hao, Chu/A-4204-2008 OI Ying-Hao, Chu/0000-0002-3435-9084 FU Ministry of Science and Technology, ROC Taiwan [MOST 103-2112-M-009-015-MY3, MOST 104-2628-E-009-005-MY2]; Academia Sinica Research Program on Nanoscience and Nanotechnology of Taiwan FX The authors gratefully acknowledge the financial support by the Ministry of Science and Technology under Grant No. MOST 103-2112-M-009-015-MY3 and MOST 104-2628-E-009-005-MY2 ROC Taiwan, also Academia Sinica Research Program on Nanoscience and Nanotechnology of Taiwan. NR 32 TC 0 Z9 0 U1 16 U2 26 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 2016 VL 8 IS 16 BP 8847 EP 8854 DI 10.1039/c5nr09269h PG 8 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DK3BA UT WOS:000374788800053 PM 27072287 ER PT J AU Mashtalir, O Lukatskaya, MR Kolesnikov, AI Raymundo-Pinero, E Naguib, M Barsoum, MW Gogotsi, Y AF Mashtalir, O. Lukatskaya, M. R. Kolesnikov, A. I. Raymundo-Pinero, E. Naguib, M. Barsoum, M. W. Gogotsi, Y. TI The effect of hydrazine intercalation on the structure and capacitance of 2D titanium carbide (MXene) SO NANOSCALE LA English DT Article ID INELASTIC NEUTRON-SCATTERING; HIGH VOLUMETRIC CAPACITANCE; TRANSITION-METAL CARBIDES; ENERGY-STORAGE; 2-DIMENSIONAL MATERIALS; HOLEY GRAPHENE; WATER; NANOCOMPOSITES; DELAMINATION; OXIDATION AB Herein we show that hydrazine intercalation into 2D titanium carbide (Ti3C2-based MXene) results in changes in its surface chemistry by decreasing the amounts of fluorine, OH surface groups and intercalated water. It also creates a pillaring effect between Ti3C2Tx layers pre-opening the structure and improving the accessability to active sites. The hydrazine treated material has demonstrated a greatly improved capacitance of 250 F g(-1) in acidic electrolytes with an excellent cycling ability for electrodes as thick as 75 mu m. C1 [Mashtalir, O.; Lukatskaya, M. R.; Barsoum, M. W.; Gogotsi, Y.] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Mashtalir, O.; Lukatskaya, M. R.; Barsoum, M. W.; Gogotsi, Y.] Drexel Univ, AJ Drexel Nanomat Inst, Philadelphia, PA 19104 USA. [Kolesnikov, A. I.] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Raymundo-Pinero, E.] Univ Orleans, CNRS, CEMHTI UPR3079, F-4071 Orleans, France. [Naguib, M.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Mashtalir, O.] CUNY, Dept Chem, Res Fdn, New York, NY 10031 USA. RP Gogotsi, Y (reprint author), Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA.; Gogotsi, Y (reprint author), Drexel Univ, AJ Drexel Nanomat Inst, Philadelphia, PA 19104 USA. EM gogotsi@drexel.edu OI Naguib, Michael/0000-0002-4952-9023 FU Fluid Interface Reactions, Structures and Transport (FIRST) Center an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX We thank Dr Babak Anasori for providing Ti3AlC2, Patrick Urbankowski for preparing Ti3C2Tx and hydrazine treated Ti3C2Tx samples for the second round of INS study, Prof. Patrice Simon for helpful discussions, and Prof. Vadym Mochalin for writing a proposal to obtain neutron scattering beam time at the Neutron Spallation Source. We thank the Centralized Research Facilities of Drexel University for providing access to XRD and SEM. VESTA software was used for visualization (Fig. 1a). This work was supported by the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. The research at Oak Ridge National Laboratory's Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. NR 34 TC 10 Z9 10 U1 38 U2 95 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 2016 VL 8 IS 17 BP 9128 EP 9133 DI 10.1039/c6nr01462c PG 6 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DK9XS UT WOS:000375285800007 PM 27088300 ER PT J AU O'Brien, CJ Foiles, SM AF O'Brien, Christopher J. Foiles, Stephen M. TI Misoriented grain boundaries vicinal to the (111) < 1(1)over-bar0 > twin in Nickel part II: thermodynamics of hydrogen segregation SO PHILOSOPHICAL MAGAZINE LA English DT Article DE Misorientation; twins; grain boundaries; nickel; hydrogen in metals; interfacial segregation; grain boundary engineering; hydrogen embrittlement ID MOLECULAR-DYNAMICS; ATOMIC-STRUCTURE; LATTICE-DEFECTS; EMBRITTLEMENT; NUCLEATION; DIFFUSION; VACANCIES; SYSTEM; NI AB Grain boundary engineered materials are of immense interest for their resistance to hydrogen embrittlement. This work builds on the work undertaken in Part I on the thermodynamic stability and structure of misoriented grain boundaries vicinal to the (coherent-twin) boundary to examine hydrogen segregation to those boundaries. The segregation of hydrogen reflects the asymmetry of the boundary structure with the sense of rotation of the grains about the coherent-twin boundary, and the temperature-dependent structural transition present in one sense of misorientation. This work also finds that the presence of hydrogen affects a change in structure of the boundaries with increasing concentration. The structural change effects only one sense of misorientation and results in the reduction in length of the emitted stacking faults. Moreover, the structural change results in the generation of occupied sites populated by more strongly bound hydrogen. The improved understanding of misoriented twin grain boundary structure and the effect on hydrogen segregation resulting from this work is relevant to higher length-scale models. To that end, we examine commonly used metrics such as free volume and atomic stress at the boundary. Free volume is found not to be useful as a surrogate for predicting the degree of hydrogen segregation, whereas the volumetric virial stress reliably predicts the locations of hydrogen segregation and exclusion at concentrations below saturation or the point where structural changes are induced by increasing hydrogen concentration. C1 [O'Brien, Christopher J.; Foiles, Stephen M.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP O'Brien, CJ (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM cjobrie@sandia.gov OI O'Brien, Christopher/0000-0001-7210-9257 FU Sandia National Laboratories FX This work was supported by Sandia National Laboratories. NR 48 TC 1 Z9 1 U1 3 U2 8 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1478-6435 EI 1478-6443 J9 PHILOS MAG JI Philos. Mag. PY 2016 VL 96 IS 14 BP 1463 EP 1484 DI 10.1080/14786435.2016.1163434 PG 22 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA DK4SW UT WOS:000374910700007 ER PT J AU Lawson, AC AF Lawson, A. C. TI 5f-electron localization in the actinide metals: thorides, actinides and the Mott transition SO PHILOSOPHICAL MAGAZINE LETTERS LA English DT Article DE Actinides; electronic structure; Mott insulators; plutonium; metallic radius; 5f-electron ID 5F ELECTRONS; DELTA-PLUTONIUM; ELEMENTS AB For the light actinides Ac-Cm, the numbers of localized and itinerant 5f-electrons are determined by comparing various estimates of the f-electron counts. At least one itinerant f-electron is found for each element, Pa-Cm. These results resolve certain disagreements among electron counts determined by different methods and are consistent with the Mott transition model and with the picture of the 5f-electrons' dual nature. C1 [Lawson, A. C.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. RP Lawson, AC (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM aclawson@cybermesa.com FU United States Department of Energy FX I am grateful to Dr Corwin Booth for helpful correspondence and to several anonymous reviewers for their useful comments. Research was performed under the auspices of the United States Department of Energy. NR 21 TC 1 Z9 1 U1 2 U2 2 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 0950-0839 EI 1362-3036 J9 PHIL MAG LETT JI Philos. Mag. Lett. PY 2016 VL 96 IS 3 BP 85 EP 89 DI 10.1080/09500839.2016.1157634 PG 5 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA DK7TF UT WOS:000375127900001 ER PT J AU Chang, AP Peng, YH Li, ZZ Yu, X Hong, KL Zhou, SQ Wu, WT AF Chang, Aiping Peng, Yahui Li, Zezhou Yu, Xiang Hong, Kunlun Zhou, Shuiqin Wu, Weitai TI Assembly of polythiophenes on responsive polymer microgels for the highly selective detection of ammonia gas SO POLYMER CHEMISTRY LA English DT Article ID VOLATILE ORGANIC-COMPOUNDS; DYE-COMPLEXED MICROGELS; SOL-GEL; GOLD NANORODS; ATMOSPHERIC AMMONIA; INORGANIC HYBRIDS; CARBON NANOTUBES; PHYSIOLOGICAL PH; LOW-TEMPERATURE; EXHALED BREATH AB A class of smart composite materials based on the assembly of conjugated polymers on responsive polymer microgels has been prepared. We have chosen poly(3-((2-(2-methoxyethoxy)ethoxy)methyl)-thiophene) as the model conjugated polymer and an ammonia-responsive microgel of phenoxazinium-functionalized poly(N-isopropylacrylamide-co-propargyl acrylate) as the model template. Under this design, the composite materials can combine the electrical conductivity of the conjugated polymers and the ammonia recognisability of the ammonia-responsive polymer microgels; the cooperation of these properties allows the reversible control of electrical conductivity by ammonia gas. Those composite materials can not only adapt to ammonia gas, but also convert changes in the concentration of ammonia into conductance, allowing the electrical detection of ammonia gas with high selectivity. This makes the composite materials different from the conductive polymer platforms reported previously, which may also respond to non-ammonia gases and the response induced by non-ammonia gases is close to that induced by ammonia gas. Using these composite materials as sensing materials for the electrical detection of ammonia gas, the detection limit can reach as low as 1.1 ppb. These features enable their use for the electrical detection of ammonia in breath. C1 [Chang, Aiping; Peng, Yahui; Li, Zezhou; Wu, Weitai] Xiamen Univ, Coll Chem & Chem Engn, Collaborat Innovat Ctr Chem Energy Mat, Key Lab Chem Biol Fujian Prov,State Key Lab Phys, Xiamen 361005, Fujian, Peoples R China. [Chang, Aiping; Peng, Yahui; Li, Zezhou; Wu, Weitai] Xiamen Univ, Coll Chem & Chem Engn, Dept Chem, Xiamen 361005, Fujian, Peoples R China. [Yu, Xiang] Oak Ridge Natl Lab, Div Chem Sci, POB 2008, Oak Ridge, TN 37831 USA. [Yu, Xiang; Hong, Kunlun] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, POB 2008, Oak Ridge, TN 37831 USA. [Zhou, Shuiqin] CUNY Coll Staten Isl, Dept Chem, Staten Isl, NY 10314 USA. [Zhou, Shuiqin] CUNY Coll Staten Isl, Ctr Engn Polymer Mat, Staten Isl, NY 10314 USA. [Zhou, Shuiqin] CUNY, Grad Ctr, Staten Isl, NY 10314 USA. RP Wu, WT (reprint author), Xiamen Univ, Coll Chem & Chem Engn, Collaborat Innovat Ctr Chem Energy Mat, Key Lab Chem Biol Fujian Prov,State Key Lab Phys, Xiamen 361005, Fujian, Peoples R China.; Wu, WT (reprint author), Xiamen Univ, Coll Chem & Chem Engn, Dept Chem, Xiamen 361005, Fujian, Peoples R China. EM wuwtxmu@xmu.edu.cn RI Hong, Kunlun/E-9787-2015; Wu, Weitai/F-6116-2011 OI Hong, Kunlun/0000-0002-2852-5111; FU National Science Foundation of China [91227120, 21274118, 21574107, 20923004]; Natural Science Foundation for Distinguished Young Scholars of Fujian Province [2014J06006]; Program for New Century Excellent Talents in University of Ministry of Education of China [NCET-13-0506]; National Fund for Fostering Talents of Basic Science [J1310024]; CUNY ASRC Joint Seed Program FX We gratefully acknowledge the financial support from the National Science Foundation of China (91227120, 21274118, 21574107, and 20923004), Natural Science Foundation for Distinguished Young Scholars of Fujian Province (2014J06006), the Program for New Century Excellent Talents in University of Ministry of Education of China (NCET-13-0506), and National Fund for Fostering Talents of Basic Science (J1310024). Zhou gratefully acknowledges the financial support from the CUNY ASRC Joint Seed Program. The initial polymer synthesis was carried out at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. NR 76 TC 0 Z9 0 U1 15 U2 27 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1759-9954 EI 1759-9962 J9 POLYM CHEM-UK JI Polym. Chem. PY 2016 VL 7 IS 18 BP 3179 EP 3188 DI 10.1039/c5py02014j PG 10 WC Polymer Science SC Polymer Science GA DL2MJ UT WOS:000375468700014 ER PT J AU Zhao, Y Zhao, YS Zhou, R Mao, Y Tang, W Ren, HJ AF Zhao, Yan Zhao, Yongsheng Zhou, Rui Mao, Yan Tang, Wen Ren, Hejun TI Insights into the degradation of 2,4-dichlorophenol in aqueous solution by alpha-MnO2 nanowire activated persulfate: catalytic performance and kinetic modeling SO RSC ADVANCES LA English DT Article ID OXIDATIVE-DEGRADATION; PHENOL DEGRADATION; METHYLENE-BLUE; MNO2; PEROXYMONOSULFATE; NANOPARTICLES; NANORODS; REMOVAL; SYSTEM; OXIDES AB In this study, alpha-MnO2 nanowires were synthesized in a hydrothermal process. These nanowires efficiently activated persulfate (PS) for 2,4-dichlorophenol (DCP) oxidation. The shape and structure of the material were characterized through X-ray diffraction, high-resolution transmission electron microscopy, and energy dispersive X-ray spectroscopy. Quenching tests and electron paramagnetic resonance were conducted, and the results revealed that both (OH)-O-center dot and SO4 center dot- were responsible for the degradation of 2,4-DCP in the alpha-MnO2-activated PS system. A novel kinetic model was established to describe the deterioration of the contaminant under the conditions described in this paper. Several key parameters are investigated in the evaluation process of the kinetic study, including catalyst dosage, PS concentration, pH, and temperature. The maximum removal efficiency of 2,4-DCP was 90.2% at 20.0 mM PS, given 0.2 g L-1 alpha-MnO2 nanowires, and under a temperature of 30.0 degrees C. In addition, the alpha-MnO2 nanowires exhibited relatively stable catalytic activity after five instances of reuse. The aforementioned results indicate that alpha-MnO2 nanowires are promising catalysts for the activation of PS to degrade organic contaminants in wastewater. C1 [Zhao, Yan; Zhao, Yongsheng; Zhou, Rui; Mao, Yan; Tang, Wen; Ren, Hejun] Jilin Univ, Coll Environm & Resources, Minist Educ, Key Lab Groundwater Resources & Environm, 2519 Jiefang Rd, Changchun 130021, Peoples R China. [Zhou, Rui] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Ren, HJ (reprint author), Jilin Univ, Coll Environm & Resources, Minist Educ, Key Lab Groundwater Resources & Environm, 2519 Jiefang Rd, Changchun 130021, Peoples R China. EM renhejun@jlu.edu.cn FU Key Project of National Natural Science Foundation of China [41530636]; Specific Research of the Environmental Nonprofit Research [2013A073]; National Natural Science Foundation of China [41302184, 41471252]; interdisciplinary research project of Jilin University FX This study was funded by the Key Project of National Natural Science Foundation of China (No. 41530636), Specific Research of the Environmental Nonprofit Research (No. 2013A073), the National Natural Science Foundation of China (No. 41302184), and National Natural Science Foundation of China (No. 41471252), as well as interdisciplinary research project of Jilin University. NR 34 TC 0 Z9 0 U1 9 U2 25 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 2016 VL 6 IS 42 BP 35441 EP 35448 DI 10.1039/c6ra00008h PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA DJ6UV UT WOS:000374349600035 ER PT J AU Li, C Zhang, AD Wang, ZW Liu, F Zhou, Y Russell, TP Li, YF Li, WW AF Li, Cheng Zhang, Andong Wang, Zhaowei Liu, Feng Zhou, Yi Russell, Thomas P. Li, Yongfang Li, Weiwei TI All polymer solar cells with diketopyrrolopyrrole-polymers as electron donor and a naphthalenediimide-polymer as electron acceptor SO RSC ADVANCES LA English DT Article ID POWER CONVERSION EFFICIENCY; FIELD-EFFECT TRANSISTORS; CONJUGATED POLYMERS; SEMICONDUCTING POLYMERS; HIGH-PERFORMANCE; BANDGAP POLYMER; ENERGY-LOSSES; COPOLYMER; ABSORPTION AB Four typical diketopyrrolopyrrole (DPP)-based conjugated polymers were used as electron donors in all-polymer solar cells (PSCs) with a naphthalenediimide-based polymer N2200 as the electron acceptor. The four DPP polymers have near-infrared absorption spectra up to 1000 nm and suitable energy levels for charge separation from donor to acceptor. DPP polymer : N2200 cells were found to have high open circuit voltages in comparison to fullerene-based solar cells but with low short circuit current densities and fill factors, so that the power conversion efficiencies of these cells were relatively low (0.45-1.7%). These blends relatively had balanced but low hole and electron mobilities from space charge limit current measurements, small surface roughness, and highly quenched photoluminescence (PL) from steady-state PL. These studies show that the low photocurrent and performance arise from the miscibility of the DPP and N2200 polymers, which enhances the charge recombination. The finding was further confirmed by grazing incidence X-ray diffraction and resonant soft X-ray scattering. All the PSCs based on DPP polymers were investigated, opening further studies based on these systems due to the broad absorption, high carrier mobilities and good crystalline properties of DPP polymers. C1 [Li, Cheng; Zhang, Andong; Li, Yongfang; Li, Weiwei] Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, CAS Key Lab Organ Solids, Beijing 10090, Peoples R China. [Wang, Zhaowei; Zhou, Yi; Li, Yongfang] Soochow Univ, Coll Chem Chem Engn & Mat Sci, Lab Adv Optoelect Mat, Suzhou 215123, Jiangsu, Peoples R China. [Liu, Feng] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Russell, Thomas P.] Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA. RP Li, WW (reprint author), Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, CAS Key Lab Organ Solids, Beijing 10090, Peoples R China.; Liu, F (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM iamfengliu@gmail.com; liweiwei@iccas.ac.cn RI Li, Weiwei/B-1628-2013; Liu, Feng/J-4361-2014; OI Li, Weiwei/0000-0002-7329-4236; Liu, Feng/0000-0002-5572-8512; li, cheng/0000-0001-9377-9049 FU Recruitment Program of Global Youth Experts of China; National Natural Science Foundation of China [21574138, Y5A1141501]; Chinese Academy of Sciences [XDB12030200]; U.S. Office of Naval Research [N00014-15-1-2244]; DOE, Office of Science, and Office of Basic Energy Sciences FX This work was supported by the Recruitment Program of Global Youth Experts of China. The work was further supported by the National Natural Science Foundation of China (21574138, Y5A1141501) and the Strategic Priority Research Program (XDB12030200) of the Chinese Academy of Sciences. FL and TPR 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 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 38 TC 3 Z9 3 U1 13 U2 22 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 2016 VL 6 IS 42 BP 35677 EP 35683 DI 10.1039/c6ra03681c PG 7 WC Chemistry, Multidisciplinary SC Chemistry GA DJ6UV UT WOS:000374349600063 ER PT J AU Husnain, SM Kim, JH Lee, CS Chang, YY Um, W Chang, YS AF Husnain, Syed M. Kim, Jae-Hawn Lee, Chung-Seop Chang, Yoon-Young Um, Wooyong Chang, Yoon-Seok TI Superparamagnetic nalidixic acid grafted magnetite (Fe3O4/NA) for rapid and efficient mercury removal from water SO RSC ADVANCES LA English DT Article ID ONLINE SPECTROPHOTOMETRIC DETERMINATION; IRON-OXIDE NANOPARTICLES; HEAVY-METAL IONS; AQUEOUS-SOLUTIONS; WASTE-WATER; SURFACE COMPLEXATION; ACTIVATED CARBON; ADSORPTION; SORPTION; PRECONCENTRATION AB A new nanomaterial, nalidixic acid grafted magnetite (Fe3O4/NA), was synthesized via a chemical reaction with nano sized magnetite particles. The Fe3O4/NA was superparamagnetic at room temperature and could be separated by an external magnetic field. The presence of mercury in groundwater in wide scale industrial areas of the world has been a huge problem and the prepared Fe3O4/NA nanoparticles showed a high adsorption capacity towards Hg(II) as compared to bare magnetite particles. The high adsorption capacity of NA grafted Fe3O4 (9.52 mg g(-1) was due to the increased adsorption sites in the magnetite-nalidixic acid (Fe3O4/NA). The sorption equilibrium data obeyed the Langmuir model while kinetic studies demonstrated that the sorption process of Hg(II) followed well the pseudo second order model. Since the Fe3O4/NA showed (over 99.8%) removal of the initial 1000 ppb Hg(II) within 60 min, it should be practically usable for Hg(II) contaminated water. The desorption of Hg(II) loaded on Fe3O4/NA could be successfully achieved with 0.001 M HCl containing 0.3 M thiourea, and the sorbent exhibited excellent reusability. C1 [Husnain, Syed M.; Kim, Jae-Hawn; Lee, Chung-Seop; Chang, Yoon-Seok] Pohang Univ Sci & Technol POSTECH, Sch Environm Sci & Engn, Pohang 790784, South Korea. [Chang, Yoon-Young] Kwangwoon Univ, Dept Environm Engn, Seoul 139701, South Korea. [Um, Wooyong] POSTECH, Div Adv Nucl Engn, Pohang, South Korea. [Um, Wooyong] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Chang, YS (reprint author), Pohang Univ Sci & Technol POSTECH, Sch Environm Sci & Engn, Pohang 790784, South Korea. EM yschang@postech.ac.kr FU National Research Foundation of Korea (NRF) - Korea government (MEST) [2011-0028723]; "The GAIA Project" by the Korea Ministry of Environment [RE201402059]; National Research Foundation of Korea (NRF) - Ministry of Education, Science, and Technology [4.0010363.01] FX This work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MEST) (No. 2011-0028723) and "The GAIA Project" by the Korea Ministry of Environment (RE201402059). Additional research funding was supported by basic research support project (4.0010363.01) through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science, and Technology. NR 58 TC 3 Z9 3 U1 7 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 2016 VL 6 IS 42 BP 35825 EP 35832 DI 10.1039/c5ra25927d PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA DJ6UV UT WOS:000374349600081 ER PT J AU Christian, JH Teprovich, JA Wilson, J Nicholson, JC Truong, TT Kesterson, MR Velten, JA Wiedenhover, I Baby, LT Anastasiou, M Rijal, N Washington, AL AF Christian, J. H. Teprovich, J. A., Jr. Wilson, J. Nicholson, J. C. Truong, T. -T. Kesterson, M. R. Velten, J. A. Wiedenhover, I. Baby, L. T. Anastasiou, M. Rijal, N. Washington, A. L., II TI Developing radiation tolerant polymer nanocomposites using C-60 as an additive SO RSC ADVANCES LA English DT Article ID POLY(VINYL CHLORIDE); GAMMA-IRRADIATION; ANTIRADS; BLENDS; FTIR AB In nuclear facilities utilizing plutonium, polymeric materials are subjected to long-term, close-contact, and continuous alpha radiation exposure, which can lead to compounding material degradation and eventual failure. Herein we model the attenuation of a particles by linear-low-density polyethylene (LLDPE), polyvinyl alcohol (PVA) thin films, and C-60 using Monte Carlo N-Particle Extended (MCNPX) software. The degradation of these materials was investigated experimentally by irradiating them with a beam of alpha particles of 5.8 MeV energy at a tandem Van de Graaff accelerator delivering a dose rate of 2.95 x 10(6) rad s(-1) over a 7.1 mm(2) sample area. Our development of a method to test alpha particle-induced material degradation using a tandem accelerator is significant as degradation from naturally occurring alpha sources (i.e. Pu, Am) occurs too slowly for these sources to be used in practical experiments. Our results show that PVA nanocomposites containing 5 wt% C-60 were found to withstand about 7 times the alpha dose of undoped PVA films before a puncture in the film was detected. When these films were adhered to a LLDPE sheet the dual layer polymer was capable of withstanding about 13 times the dose of LLDPE and nearly twice the dose of the doped PVA thin film alone. Doping polymers with C-60 is an attractive way to generate more durable, radiation tolerant materials without increasing the thickness of the material which would lead to greater waste for disposal. Thus, the results herein help to resolve a prevalent technical challenge faced in nuclear facilities that utilize polymeric materials for nuclear processing and disposal. C1 [Christian, J. H.; Teprovich, J. A., Jr.; Wilson, J.; Nicholson, J. C.; Truong, T. -T.; Kesterson, M. R.; Velten, J. A.; Washington, A. L., II] Savannah River Natl Lab, Aiken, SC 29803 USA. [Wiedenhover, I.; Baby, L. T.; Anastasiou, M.; Rijal, N.] Florida State Univ, Dept Phys, Tallahassee, FL 32306 USA. RP Washington, AL (reprint author), Savannah River Natl Lab, Aiken, SC 29803 USA. EM Aaron.Washington@srnl.doe.gov OI Christian, Jonathan/0000-0003-1967-4841 FU U.S. Department of Energy, Office of Deactivation & Decommissioning, and Facility Engineering [EM-13] FX Work at SRNL was supported by the U.S. Department of Energy, Office of Deactivation & Decommissioning, and Facility Engineering (EM-13). The SRNL group thanks Stephen Hardee and Hope Hartman for assistance with thin film preparation. NR 27 TC 0 Z9 0 U1 1 U2 1 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 2016 VL 6 IS 47 BP 40785 EP 40792 DI 10.1039/c6ra01126h PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA DK9SC UT WOS:000375270600020 ER PT J AU Dong, LY Li, YH Devanathan, R Gao, F AF Dong, Liyuan Li, Yuhong Devanathan, Ram Gao, Fei TI Molecular dynamics simulation of the structural, elastic, and thermal properties of pyrochlores SO RSC ADVANCES LA English DT Article ID RADIATION TOLERANCE; HEAT-CAPACITY; BULK MODULUS; GADOLINIUM ZIRCONATE; BARRIER COATINGS; NUCLEAR-WASTE; OXIDES; PLUTONIUM; DISORDER; IMMOBILIZATION AB We present a comprehensive simulation study of the effect of composition on the structural, elastic and thermal properties of 25 different compounds from the pyrochlore family. We joined a repulsive potential to an existing interatomic potential to enable molecular dynamics simulations of conditions away from equilibrium. We systematically varied the chemistry of the pyrochlore by substituting different cations in the A and B sites of the A(2)B(2)O(7) formula unit. The A cations varied from Lu3+ to La3+, and the B cations from Ti4+ to Ce4+. The lattice parameter increased steadily with increasing the radius of A or B cations, but the bulk modulus showed a decreasing trend with increasing cation radius. However, the specific heat capacity and thermal expansion coefficient remained almost unchanged with increasing the radii of A and B cations. It is of interest to note that Ce on the B site significantly reduces the specific heat capacity and thermal expansion coefficient, which could have implications for annealing of radiation damage in cerate pyrochlores. The present results are consistent with the experimental measurements, which suggests that these potentials are appropriate for studying the problem of interest, namely simulation of dynamical processes, radiation damage, and defect migration in pyrochlores. C1 [Dong, Liyuan; Li, Yuhong] Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Gansu, Peoples R China. [Devanathan, Ram] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA. [Gao, Fei] Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA. RP Li, YH (reprint author), Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Gansu, Peoples R China.; Gao, F (reprint author), Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA. EM liyuhong@lzu.edu.cn; gaofeium@umich.edu FU China Scholarship Council; National Natural Science Foundation of China [11475076, 11175076]; US Nuclear Regulatory Commission [NRC-HQ-13-G-38-0007] FX LY Dong wants to thank China Scholarship Council for supporting her study at the Pacific Northwest National Laboratory and University of Michigan. This work was partially supported by the National Natural Science Foundation of China (No. 11475076 and 11175076). F. Gao is supported by the award NRC-HQ-13-G-38-0007 from the US Nuclear Regulatory Commission. The statements, findings, conclusions, and recommendations are those of the authors and do not necessarily reflect the view of the US Nuclear Regulatory Commission. NR 57 TC 1 Z9 1 U1 9 U2 15 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 2016 VL 6 IS 47 BP 41410 EP 41419 DI 10.1039/c6ra04779c PG 10 WC Chemistry, Multidisciplinary SC Chemistry GA DK9SC UT WOS:000375270600098 ER PT J AU Hill, TG Ensor, DD Delmau, LH Moyer, BA AF Hill, Talon G. Ensor, Dale D. Delmau, Laetitia H. Moyer, Bruce A. TI Thermal stability study of a new guanidine suppressor for the next-generation caustic-side solvent extraction process SO SEPARATION SCIENCE AND TECHNOLOGY LA English DT Article ID CESIUM REMOVAL; CSSX PROCESS; WASTES AB Cesium stripping performance of thermally stressed solvent worsens slowly over time in batch tests of the Next-Generation Caustic-Side Solvent Extraction (NG-CSSX) process. NG-CSSX is currently used in full-scale equipment at the Savannah River Site for the selective removal of caesium from high-level salt waste. Recently, a new guanidine, N,N',N-tris(3,7-dimethyloctyl)guanidine (TiDG), was chosen for use as the suppressor, a lipophilic organic base needed for stripping, and the present study was undertaken to address the question of its stability. The NG-CSSX process solvent was evaluated for a period of three months under a variety of temperature and storage conditions. The performance of the solvent was tested at 30-day increments using an extraction, scrub, strip and extraction (ES2S3E) sequence. The results provide insights into the effects of storage and process conditions, the stripping behaviour of TiDG and the stability of the new solvent composition. C1 [Hill, Talon G.; Ensor, Dale D.] Tennessee Technol Univ, Dept Chem, Cookeville, TN 38505 USA. [Delmau, Laetitia H.; Moyer, Bruce A.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN USA. RP Ensor, DD (reprint author), Tennessee Technol Univ, Dept Chem, Cookeville, TN 38505 USA. EM densor@tntech.edu RI Hill, Talon/J-5556-2016; Moyer, Bruce/L-2744-2016 OI Hill, Talon/0000-0002-5813-4883; Moyer, Bruce/0000-0001-7484-6277 FU Office of Technology Innovation and Development, Office of Environmental Management, U.S. Department of Energy FX This research was sponsored by the Office of Technology Innovation and Development, Office of Environmental Management, U.S. Department of Energy. The authors thank the following people: Neil J. Williams of ORNL for providing the solvent and waste simulant used in this work; Earl Brass of Savannah River Remediation, LLC, for helpful information about the deployed process at the SRS; and Sam Fink and Aaron Washington of Savannah River National Laboratory for helpful suggestions on the manuscript. NR 17 TC 0 Z9 0 U1 1 U2 1 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 0149-6395 EI 1520-5754 J9 SEP SCI TECHNOL JI Sep. Sci. Technol. PY 2016 VL 51 IS 7 BP 1133 EP 1140 DI 10.1080/01496395.2016.1143509 PG 8 WC Chemistry, Multidisciplinary; Engineering, Chemical SC Chemistry; Engineering GA DL2HQ UT WOS:000375455100006 ER PT J AU Feng, XB Li, YK Xing, YL AF Feng, Xiaobing Li, Yukun Xing, Yulong TI ANALYSIS OF MIXED INTERIOR PENALTY DISCONTINUOUS GALERKIN METHODS FOR THE CAHN-HILLIARD EQUATION AND THE HELE-SHAW FLOW SO SIAM JOURNAL ON NUMERICAL ANALYSIS LA English DT Article DE Cahn-Hilliard equation; Hele-Shaw problem; phase transition; discontinuous Galerkin method; discrete spectral estimate; convergence of numerical interface ID CONVERGENCE AB This paper proposes and analyzes two fully discrete mixed interior penalty discontinuous Galerkin (DG) methods for the fourth order nonlinear Cahn-Hilliard equation. Both methods use the backward Euler method for time discretization and interior penalty DG methods for spatial discretization. They differ from each other on how the nonlinear term is treated; one of them is based on fully implicit time-stepping and the other uses energy-splitting time-stepping. The primary goal of the paper is to prove the convergence of the numerical interfaces of the DG methods to the interface of the Hele-Shaw flow. This is achieved by establishing error estimates that depend on epsilon(-1) only in some low polynomial orders, instead of exponential orders. Similar to [X. Feng and A. Prohl, Numer. Math., 74 (2004), pp. 47-84], the crux is to prove a discrete spectrum estimate in the discontinuous Galerkin finite element space. However, the validity of such a result is not obvious because the DG space is not a subspace of the (energy) space H-1(Omega) and it is larger than the finite element space. This difficulty is overcome by a delicate perturbation argument which relies on the discrete spectrum estimate in the finite element space proved by Feng and Prohl. Numerical experiment results are also presented to gauge the theoretical results and the performance of the proposed fully discrete mixed DG methods. C1 [Feng, Xiaobing; Li, Yukun; Xing, Yulong] Univ Tennessee, Dept Math, Knoxville, TN 37996 USA. [Li, Yukun] Penn State Univ, Dept Math, State Coll, PA 16801 USA. [Xing, Yulong] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA. [Xing, Yulong] Univ Calif Riverside, Dept Math, Riverside, CA 92521 USA. RP Feng, XB; Li, YK; Xing, YL (reprint author), Univ Tennessee, Dept Math, Knoxville, TN 37996 USA.; Li, YK (reprint author), Penn State Univ, Dept Math, State Coll, PA 16801 USA.; Xing, YL (reprint author), Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA.; Xing, YL (reprint author), Univ Calif Riverside, Dept Math, Riverside, CA 92521 USA. EM xfeng@math.utk.edu; yfl5134@psu.edu; yulong.xing@ucr.edu FU NSF [DMS-1016173, DMS-1318486, DMS-1216454]; Oak Ridge National Laboratory; U.S. Department of Energy [De-AC05-00OR22725] FX The work of the first and second authors was partially supported by NSF grants DMS-1016173 and DMS-1318486.; The work of this author was partially supported by NSF grant DMS-1216454 and by Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of Energy under contract De-AC05-00OR22725. NR 22 TC 1 Z9 1 U1 0 U2 0 PU SIAM PUBLICATIONS PI PHILADELPHIA PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA SN 0036-1429 EI 1095-7170 J9 SIAM J NUMER ANAL JI SIAM J. Numer. Anal. PY 2016 VL 54 IS 2 BP 825 EP 847 DI 10.1137/15M1009962 PG 23 WC Mathematics, Applied SC Mathematics GA DL2TM UT WOS:000375488100013 ER PT J AU Lewis, CS Torres, L Miyauchi, JT Rastegar, C Patete, JM Smith, JM Wong, SS Tsirka, SE AF Lewis, Crystal S. Torres, Luisa Miyauchi, Jeremy T. Rastegar, Cyrus Patete, Jonathan M. Smith, Jacqueline M. Wong, Stanislaus S. Tsirka, Stella E. TI Absence of cytotoxicity towards microglia of iron oxide (alpha-Fe2O3) nanorhombohedra SO TOXICOLOGY RESEARCH LA English DT Article ID CENTRAL-NERVOUS-SYSTEM; SPINAL-CORD-INJURY; NITRIC-OXIDE; ALZHEIMERS-DISEASE; DRUG-DELIVERY; HEMATITE NANOPARTICLES; MAGNETIC NANOPARTICLES; CATALYTIC PERFORMANCE; IN-VITRO; ACTIVATION AB Understanding the nature of interactions between nanomaterials, such as commercially ubiquitous hematite (alpha-Fe2O3) nanorhombohedra (N-Rhomb) and biological systems is of critical importance for gaining insight into the practical applicability of nanomaterials. Microglia represent the first line of defense in the central nervous system (CNS) during severe injury or disease such as Parkinson's and Alzheimer's disease as illustrative examples. Hence, to analyze the potential cytotoxic effect of N-Rhomb exposure in the presence of microglia, we have synthesized Rhodamine B (RhB)-labeled alpha-Fe2O3 N-Rhomb, with lengths of 47 +/- 10 nm and widths of 35 +/- 8 nm. Internalization of RhB-labeled alpha-Fe2O3 N-Rhomb by microglia in the mouse brain was observed, and a dose-dependent increase in the cellular iron content as probed by cellular fluorescence was detected in cultured microglia after nanoparticle exposure. The cells maintained clear functional viability, exhibiting little to no cytotoxic effects after 24 and 48 hours at acceptable, physiological concentrations. Importantly, the nanoparticle exposure did not induce microglial cells to produce either tumor necrosis factor alpha (TNF alpha) or interleukin 1-beta (IL1 beta), two pro-inflammatory cytokines, nor did exposure stimulate the production of nitrites and reactive oxygen species (ROS), which are common indicators for the onset of inflammation. Finally, we propose that under the conditions of our experiments, i. e. in the presence of RhB labeled-alpha-Fe2O3 N-Rhomb maintaining concentrations of up to 100 mu g mL(-1) after 48 hours of incubation, the in vitro and in vivo internalization of RhB-labeled alpha-Fe2O3 N-Rhomb are likely to be clathrin-dependent, which represents a conventional mechanistic uptake route for most cells. Given the crucial role that microglia play in many neurological disorders, understanding the potential cytotoxic effects of these nanostructures is of fundamental importance if they are to be used in a therapeutic setting. C1 [Lewis, Crystal S.; Patete, Jonathan M.; Smith, Jacqueline M.; Wong, Stanislaus S.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Torres, Luisa; Miyauchi, Jeremy T.; Rastegar, Cyrus; Tsirka, Stella E.] SUNY Stony Brook, Dept Pharmacol Sci, Stony Brook, NY 11794 USA. [Wong, Stanislaus S.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Bldg 480, Upton, NY 11973 USA. RP Wong, SS (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA.; Tsirka, SE (reprint author), SUNY Stony Brook, Dept Pharmacol Sci, Stony Brook, NY 11794 USA.; Wong, SS (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Bldg 480, Upton, NY 11973 USA. EM stanislaus.wong@stonybrook.edu; styliani-anna.tsirka@stonybrook.edu FU Turner Dissertation fellowship; Alliance for Graduate Education and Professoriate - Transformation (AGEP-T) - National Science Foundation - Division of Human Resources Development Contract [HRD 1311318]; U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division; NIH [T32GM007518, F30CA196110, R01NS42168]; U.S. Department of Energy [DE-SC-00112704] FX Research (including support for LT and CSL) was provided by the Turner Dissertation fellowship (LT) and the Alliance for Graduate Education and Professoriate - Transformation (AGEP-T), which is funded by National Science Foundation - Division of Human Resources Development Contract No. HRD 1311318. Research funds were provided by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division (JMP and SSW), NIH T32GM007518 as well as NIH F30CA196110 (JTM), and NIH R01NS42168 (SET), respectively. Experiments were performed in part at the Center for Functional Nanomaterials located at Brookhaven National Laboratory, which is supported by the U.S. Department of Energy under contract number DE-SC-00112704. Transmission electron microscopy data acquired for our microglia experiments were collected at the Center Microscopy Imaging Center (C-MIC) at Stony Brook University, Stony Brook, NY 11794 under the direction of Ms. Susan Van Horn. NR 76 TC 0 Z9 0 U1 8 U2 8 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2045-452X EI 2045-4538 J9 TOXICOL RES-UK JI Toxicol. Res. PY 2016 VL 5 IS 3 BP 836 EP 847 DI 10.1039/c5tx00421g PG 12 WC Toxicology SC Toxicology GA DL2TU UT WOS:000375488900010 PM 27274811 ER PT J AU Yu, L Smith, J Laskin, A George, KM Anastasio, C Laskin, J Dillner, AM Zhang, Q AF Yu, Lu Smith, Jeremy Laskin, Alexander George, Katheryn M. Anastasio, Cort Laskin, Julia Dillner, Ann M. Zhang, Qi TI Molecular transformations of phenolic SOA during photochemical aging in the aqueous phase: competition among oligomerization, functionalization, and fragmentation SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID SECONDARY ORGANIC AEROSOL; IONIZATION-MASS-SPECTROMETRY; TRIPLET EXCITED-STATE; PURE COMPONENT PROPERTIES; ATMOSPHERIC BROWN CARBON; PART 1; CHEMISTRY; EVOLUTION; CLOUD; WOOD AB Organic aerosol is formed and transformed in atmospheric aqueous phases (e.g., cloud and fog droplets and deliquesced airborne particles containing small amounts of water) through a multitude of chemical reactions. Understanding these reactions is important for a predictive understanding of atmospheric aging of aerosols and their impacts on climate, air quality, and human health. In this study, we investigate the chemical evolution of aqueous secondary organic aerosol (aqSOA) formed during reactions of phenolic compounds with two oxidants - the triplet excited state of an aromatic carbonyl (C-3(a-)) and hydroxyl radical ((OH)-O-< mo > aEuro cent ). Changes in the molecular composition of aqSOA as a function of aging time are characterized using an offline nanospray desorption electrospray ionization mass spectrometer (nano-DESI MS) whereas the real-time evolution of SOA mass, elemental ratios, and average carbon oxidation state (OSC) are monitored using an online aerosol mass spectrometer (AMS). Our results indicate that oligomerization is an important aqueous reaction pathway for phenols, especially during the initial stage of photooxidation equivalent to similar to aEuro parts per thousand aEuro-2aEuro-h irradiation under midday winter solstice sunlight in Northern California. At later reaction times functionalization (i.e., adding polar oxygenated functional groups to the molecule) and fragmentation (i.e., breaking of covalent bonds) become more important processes, forming a large variety of functionalized aromatic and open-ring products with higher OSC values. Fragmentation reactions eventually dominate the photochemical evolution of phenolic aqSOA, forming a large number of highly oxygenated ring-opening molecules with carbon numbers (n(C)) below 6. The average n(C) of phenolic aqSOA decreases while average OSC increases over the course of photochemical aging. In addition, the saturation vapor pressures (Ca-) of dozens of the most abundant phenolic aqSOA molecules are estimated. A wide range of Ca- values is observed, varying from < aEuro-10(-20)aEuro-A mu gaEuro-m(-3) for functionalized phenolic oligomers to > aEuro-10aEuro-A mu gaEuro-m(-3) for small open-ring species. The detection of abundant extremely low-volatile organic compounds (ELVOC) indicates that aqueous reactions of phenolic compounds are likely an important source of ELVOC in the atmosphere. C1 [Yu, Lu; Zhang, Qi] Univ Calif Davis, Dept Environm Toxicol, 1 Shields Ave, Davis, CA 95616 USA. [Smith, Jeremy; Anastasio, Cort] Univ Calif Davis, Dept Land Air & Water Resources, 1 Shields Ave, Davis, CA 95616 USA. [Laskin, Alexander] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [George, Katheryn M.; Dillner, Ann M.] Univ Calif Davis, Crocker Nucl Lab, 1 Shields Ave, Davis, CA 95616 USA. [Laskin, Julia] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA. RP Zhang, Q (reprint author), Univ Calif Davis, Dept Environm Toxicol, 1 Shields Ave, Davis, CA 95616 USA. EM dkwzhang@ucdavis.edu RI Laskin, Alexander/I-2574-2012; Zhang, Qi/F-9653-2010; Laskin, Julia/H-9974-2012 OI Laskin, Alexander/0000-0002-7836-8417; Laskin, Julia/0000-0002-4533-9644 FU US National Science Foundation [AGS-1036675]; California Agricultural Experiment Station [CA-D-ETX-2102-H, CA-D-LAW-6403-RR]; US DOE BER; US DOE [DEAC06-76RL0 1830]; Jastro-Shields Graduate Research Award; Donald G. Crosby Fellowship at UC Davis FX This work was supported by the US National Science Foundation, grant no. AGS-1036675, and the California Agricultural Experiment Station (projects CA-D-ETX-2102-H and CA-D-LAW-6403-RR). The nano-DESI MS measurements were performed at the W. R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility located at PNNL, and sponsored by the US DOE BER. PNNL is operated for US DOE by Battelle Memorial Institute under contract no. DEAC06-76RL0 1830. Additional funding was provided by a Jastro-Shields Graduate Research Award and a Donald G. Crosby Fellowship at UC Davis to Lu Yu. NR 47 TC 5 Z9 5 U1 17 U2 32 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2016 VL 16 IS 7 BP 4511 EP 4527 DI 10.5194/acp-16-4511-2016 PG 17 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DK1VM UT WOS:000374703000017 ER PT J AU Krotkov, NA McLinden, CA Li, C Lamsal, LN Celarier, EA Marchenko, SV Swartz, WH Bucsela, EJ Joiner, J Duncan, BN Boersma, KF Veefkind, JP Levelt, PF Fioletov, VE Dickerson, RR He, H Lu, ZF Streets, DG AF Krotkov, Nickolay A. McLinden, Chris A. Li, Can Lamsal, Lok N. Celarier, Edward A. Marchenko, Sergey V. Swartz, William H. Bucsela, Eric J. Joiner, Joanna Duncan, Bryan N. Boersma, K. Folkert Veefkind, J. Pepijn Levelt, Pieternel F. Fioletov, Vitali E. Dickerson, Russell R. He, Hao Lu, Zifeng Streets, David G. TI Aura OMI observations of regional SO2 and NO2 pollution changes from 2005 to 2015 SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID OZONE MONITORING INSTRUMENT; TROPOSPHERIC NITROGEN-DIOXIDE; PARTICULATE MATTER POLLUTION; CANADIAN OIL SANDS; SULFUR-DIOXIDE; UNITED-STATES; SATELLITE-OBSERVATIONS; AIR-QUALITY; POWER-PLANTS; SURFACE MEASUREMENTS AB The Ozone Monitoring Instrument (OMI) onboard NASA's Aura satellite has been providing global observations of the ozone layer and key atmospheric pollutant gases, such as nitrogen dioxide (NO2) and sulfur dioxide (SO2), since October 2004. The data products from the same instrument provide consistent spatial and temporal coverage and permit the study of anthropogenic and natural emissions on local-to-global scales. In this paper, we examine changes in SO2 and NO2 over some of the world's most polluted industrialized regions during the first decade of OMI observations. In terms of regional pollution changes, we see both upward and downward trends, sometimes in opposite directions for NO2 and SO2, for different study areas. The trends are, for the most part, associated with economic and/or technological changes in energy use, as well as regional regulatory policies. Over the eastern US, both NO2 and SO2 levels decreased dramatically from 2005 to 2015, by more than 40 and 80aEuro-%, respectively, as a result of both technological improvements and stricter regulations of emissions. OMI confirmed large reductions in SO2 over eastern Europe's largest coal-fired power plants after installation of flue gas desulfurization devices. The North China Plain has the world's most severe SO2 pollution, but a decreasing trend has been observed since 2011, with about a 50aEuro-% reduction in 2012-2015, due to an economic slowdown and government efforts to restrain emissions from the power and industrial sectors. In contrast, India's SO2 and NO2 levels from coal power plants and smelters are growing at a fast pace, increasing by more than 100 and 50aEuro-%, respectively, from 2005 to 2015. Several SO2 hot spots observed over the Persian Gulf are probably related to oil and gas operations and indicate a possible underestimation of emissions from these sources in bottom-up emission inventories. Overall, OMI observations have proved valuable in documenting rapid changes in air quality over different parts of the world during last decade. The baseline established during the first 11 years of OMI is indispensable for the interpretation of air quality measurements from current and future satellite atmospheric composition missions. C1 [Krotkov, Nickolay A.; Li, Can; Lamsal, Lok N.; Celarier, Edward A.; Marchenko, Sergey V.; Swartz, William H.; Joiner, Joanna; Duncan, Bryan N.] NASA, Atmospher Chem & Dynam Lab, Goddard Space Flight Ctr, Greenbelt, MD USA. [McLinden, Chris A.; Fioletov, Vitali E.] Environm Canada, Air Qual Res Div, Toronto, ON, Canada. [Li, Can] Univ Maryland, Earth Syst Sci Interdisciplinary Ctr, College Pk, MD 20742 USA. [Lamsal, Lok N.; Celarier, Edward A.] Univ Space Res Assoc, GESTAR, Columbia, MD USA. [Marchenko, Sergey V.] Sci Syst & Applicat Inc, Lanham, MD USA. [Swartz, William H.] Johns Hopkins Univ, Appl Phys Lab, Laurel, MD USA. [Bucsela, Eric J.] SRI Int, 333 Ravenswood Ave, Menlo Pk, CA 94025 USA. [Boersma, K. Folkert] Wageningen Univ, Meteorol & Air Qual Grp, NL-6700 AP Wageningen, Netherlands. [Boersma, K. Folkert; Veefkind, J. Pepijn; Levelt, Pieternel F.] Royal Netherlands Meteorol Inst, POB 201, NL-3730 AE De Bilt, Netherlands. [Veefkind, J. Pepijn; Levelt, Pieternel F.] Delft Univ Technol, Delft, Netherlands. [Dickerson, Russell R.; He, Hao] Univ Maryland, Dept Atmospher & Ocean Sci, College Pk, MD 20742 USA. [Lu, Zifeng; Streets, David G.] Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Krotkov, NA (reprint author), NASA, Atmospher Chem & Dynam Lab, Goddard Space Flight Ctr, Greenbelt, MD USA. EM nickolay.a.krotkov@nasa.gov RI Boersma, Klaas/H-4559-2012; Dickerson, Russell/F-2857-2010; Swartz, William/A-1965-2010; Krotkov, Nickolay/E-1541-2012; Duncan, Bryan/A-5962-2011; OI Boersma, Klaas/0000-0002-4591-7635; Dickerson, Russell/0000-0003-0206-3083; Swartz, William/0000-0002-9172-7189; Krotkov, Nickolay/0000-0001-6170-6750; Fioletov, Vitali/0000-0002-2731-5956 FU NASA Earth Science Division FX The authors acknowledge the NASA Earth Science Division for funding of OMI SO2 and NO2 product development and analysis. The Dutch-Finnish-built OMI instrument is part of the NASA's EOS Aura satellite payload. We thank systems engineering, instrument calibration, and satellite integration teams for making this mission a success. The OMI project is managed by KNMI and the Netherlands Space Office (NSO). The authors would like to thank the KNMI OMI team for producing L1B radiance and irradiance data and updating the key calibration data, the operational algorithm for the NO2 slant column fitting and performing operations together with the U.S. Aura operations team, as well as OMI SIPS processing team for continuing support. Authors would like to thank two anonymous reviewers for their helpful comments. NR 166 TC 25 Z9 26 U1 26 U2 53 PU COPERNICUS GESELLSCHAFT MBH PI GOTTINGEN PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY SN 1680-7316 EI 1680-7324 J9 ATMOS CHEM PHYS JI Atmos. Chem. Phys. PY 2016 VL 16 IS 7 BP 4605 EP 4629 DI 10.5194/acp-16-4605-2016 PG 25 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA DK1VM UT WOS:000374703000024 ER PT B AU Yellowhair, J Ho, CK AF Yellowhair, Julius Ho, Clifford K. GP ASME TI ASSESSMENT OF PHOTOVOLTAIC SURFACE TEXTURING ON TRANSMITTANCE EFFECTS AND GLINT/GLARE IMPACTS SO PROCEEDINGS OF ASME 9TH INTERNATIONAL CONFERENCE ON ENERGY SUSTAINABILITY, 2015, VOL 2 LA English DT Proceedings Paper CT 9th ASME International Conference on Energy Sustainability CY JUN 28-JUL 02, 2015 CL San Diego, CA SP ASME, Adv Energy Syst Div, ASME, Solar Energy Div AB Standard glass and polymer covers on photovoltaic modules can partially reflect the sunlight causing glint and glare. Glint and glare from large photovoltaic installations can be significant and have the potential to create hazards for motorists, air-traffic controllers and pilots flying near installations. In this work, the reflectance, surface roughness and reflected solar beam spread were measured from various photovoltaic modules acquired from seven different manufacturers. The surface texturing of the PV modules varied from smooth to roughly textured. Correlations between the measured surface texturing (roughness parameters) and beam spread (subtended angle) were determined. These correlations were then used to assess surface texturing effects on transmittance and ocular impacts of glare from photovoltaic module covers. The results can be used to drive the designs for photovoltaic surface texturing to improve transmittance and minimize glint/glare. C1 [Yellowhair, Julius; Ho, Clifford K.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Yellowhair, J (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM jeyello@sandia.gov NR 8 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5685-7 PY 2016 AR V002T11A003 PG 8 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA BE6KT UT WOS:000374279500003 ER PT J AU Zhou, WC List, FA Duty, CE Babu, SS AF Zhou, Wenchao List, Frederick A. Duty, Chad E. Babu, Sudarsanam S. TI Fabrication of conductive paths on a fused deposition modeling substrate using inkjet deposition SO RAPID PROTOTYPING JOURNAL LA English DT Article DE Printing; Nanoparticles; Fused deposition modelling; Suspensions; Particle segregation; Skinning effect ID PRINTING TECHNOLOGY; CIRCUITS; DROPLET; TEMPERATURE; EVAPORATION; SESSILE; SYSTEMS; SOLIDS; TRACKS; LINES AB Purpose - The purpose of this paper is to explore the possibility of integrating inkjet printed circuitry with fused deposition modeling (FDM) structures to produce embedded electronics and smart structures. Several of the challenges of combining these technologies are identified, and potential solutions are developed. Design/methodology/approach - An experimental approach is taken to investigate some of the relevant physical processes for integrating FDM and inkjet deposition, including the printing, drying and sintering processes. Experimental data are collected to assist understanding of the problems, and engineering solutions are proposed and implemented based on the gained understanding of the problems. Findings - Three challenges have been identified, including the discontinuity of the printed lines resulting from the irregular surface of the FDM substrate, the non-conductivity of the printed lines due to the particle segregation during the droplet drying process and the slow drying process caused by the "skinning effect". Two engineering solutions are developed for the discontinuity problem. The non-conductivity issue and the slow drying process are attributed to the motion of the nanoparticles caused by the evaporation flow. The thermally activated drying process for the Cabot ink suggests that the proposed solution is effective. Timescale analysis and experimental data show that the printing conditions do not have a clear influence on the conductivity of the printed lines, and drying and sintering processes are more important. Research limitations/implications - No quantitative model has yet been developed for simulating the printing, drying and sintering processes associated with inkjet printing on FDM substrates. Quantitative models can be extremely valuable for improvement in understanding the problems, optimizing the proposed solutions and coming up with better solutions. Practical implications - The research findings in this work have great implications in implementing a hybrid FDM-inkjet deposition machine for fabricating embedded electronics and smart structures. All the proposed engineering solutions for the identified problems can be potentially integrated into one machine. Social implications - The success of the integration of the FDM and inkjet deposition process will enable the design of compact electro-mechanical structures to replace the large heavy electro-mechanical systems. Originality/value - This work represents one of the first attempts for integrating inkjet deposition of silver nanoparticle inks with the FDM process for making compact electro-mechanical structures. Three critical challenges are identified, and corresponding engineering solutions are proposed and implemented based on analysis of the relevant physical processes, including the printing, drying and sintering processes, which has laid the foundation for integrating the FDM and inkjet deposition processes. C1 [Zhou, Wenchao; Duty, Chad E.; Babu, Sudarsanam S.] Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN USA. [List, Frederick A.; Duty, Chad E.; Babu, Sudarsanam S.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN USA. RP Zhou, WC (reprint author), Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN USA. EM zhouw@uark.edu FU UT-Battelle, LLC [DE-AC05-00OR22725] FX This manuscript has been authored by 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. NR 52 TC 2 Z9 2 U1 13 U2 18 PU EMERALD GROUP PUBLISHING LTD PI BINGLEY PA HOWARD HOUSE, WAGON LANE, BINGLEY BD16 1WA, W YORKSHIRE, ENGLAND SN 1355-2546 EI 1758-7670 J9 RAPID PROTOTYPING J JI Rapid Prototyping J. PY 2016 VL 22 IS 1 BP 77 EP 86 DI 10.1108/RPJ-05-2014-0070 PG 10 WC Engineering, Mechanical; Materials Science, Multidisciplinary SC Engineering; Materials Science GA DK9DY UT WOS:000375232100007 ER PT J AU Bao, WL Krishnamoorthy, S Pouchet, LN Sadayappan, P AF Bao, Wenlei Krishnamoorthy, Sriram Pouchet, Louis-Noel Sadayappan, P. TI PolyCheck: Dynamic Verification of Iteration Space Transformations on Affine Programs SO ACM SIGPLAN NOTICES LA English DT Article; Proceedings Paper CT 43rd Annual ACM SIGPLAN-SIGACT Symposium on Principles of Programming Languages (POPL) CY JAN 20-22, 2016 CL St Petersburg, FL SP Assoc Comp Machinery, ACM SIGPLAN, ACM SIGACT DE Algorithms; verification; Dynamic verification; iteration space transformation; static analysis ID EQUIVALENCE; LOOP AB High-level compiler transformations, especially loop transformations, are widely recognized as critical optimizations to restructure programs to improve data locality and expose parallelism. Guaranteeing the correctness of program transformations is essential, and to date three main approaches have been developed: proof of equivalence of affine programs, matching the execution traces of programs, and checking bit-by-bit equivalence of program outputs. Each technique suffers from limitations in the kind of transformations supported, space complexity, or the sensitivity to the testing dataset. In this paper, we take a novel approach that addresses all three limitations to provide an automatic bug checker to verify any iteration reordering transformations on affine programs, including non-affine transformations, with space consumption proportional to the original program data and robust to arbitrary datasets of a given size. We achieve this by exploiting the structure of affine program control- and data-flow to generate at compile-time lightweight checker code to be executed within the transformed program. Experimental results assess the correctness and effectiveness of our method and its increased coverage over previous approaches. C1 [Bao, Wenlei; Pouchet, Louis-Noel; Sadayappan, P.] Ohio State Univ, Columbus, OH 43210 USA. [Krishnamoorthy, Sriram] Pacific NW Natl Lab, Richland, WA 99352 USA. INRIA, Rennes, France. RP Bao, WL (reprint author), Ohio State Univ, Columbus, OH 43210 USA. EM bao.79@osu.edu; sriram@pnnl.gov; pouchet@cse.ohio-state.edu FU U.S. Department of Energy's (DOE) Office of Science, Office of Advanced Scientific Computing Research [63823, 66905, DE-SC0014135]; U.S. National Science Foundation [1321147]; DOE [DE-AC05-76RL01830] FX We thank the anonymous referees for the feedback and many suggestions that helped us significantly in improving the presentation of the work. This work was supported in part by the U.S. Department of Energy's (DOE) Office of Science, Office of Advanced Scientific Computing Research, under awards 63823, 66905, and DE-SC0014135, and the U.S. National Science Foundation through award 1321147. Pacific Northwest National Laboratory is operated by Battelle for DOE under Contract DE-AC05-76RL01830. NR 46 TC 0 Z9 0 U1 1 U2 1 PU ASSOC COMPUTING MACHINERY PI NEW YORK PA 2 PENN PLAZA, STE 701, NEW YORK, NY 10121-0701 USA SN 0362-1340 EI 1558-1160 J9 ACM SIGPLAN NOTICES JI ACM Sigplan Not. PD JAN PY 2016 VL 51 IS 1 BP 539 EP 554 DI 10.1145/2837614.2837656 PG 16 WC Computer Science, Software Engineering SC Computer Science GA DJ2RU UT WOS:000374053600043 ER PT J AU Chou, YC Panciera, F Reuter, MC Stach, EA Ross, FM AF Chou, Yi-Chia Panciera, Federico Reuter, Mark C. Stach, Eric A. Ross, Frances M. TI Nanowire growth kinetics in aberration corrected environmental transmission electron microscopy SO CHEMICAL COMMUNICATIONS LA English DT Article ID SILICON NANOWIRES; SI NANOWIRES; LEDGE-FLOW; VAPOR; INTERFACE; HETEROJUNCTIONS; NANOSTRUCTURES; CATALYSTS; GAAS; GOLD AB We visualize atomic level dynamics during Si nanowire growth using aberration corrected environmental transmission electron microscopy, and compare with lower pressure results from ultra-high vacuum microscopy. We discuss the importance of higher pressure observations for understanding growth mechanisms and describe protocols tominimize effects of the higher pressure background gas. C1 [Chou, Yi-Chia; Stach, Eric A.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Chou, Yi-Chia] Natl Chiao Tung Univ, Dept Electrophys, Coll Sci, Hsinchu, Taiwan. [Chou, Yi-Chia; Panciera, Federico; Reuter, Mark C.; Ross, Frances M.] IBM TJ Watson Res Ctr, Yorktown Hts, NY USA. [Panciera, Federico] Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England. RP Chou, YC (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.; Chou, YC (reprint author), Natl Chiao Tung Univ, Dept Electrophys, Coll Sci, Hsinchu, Taiwan.; Chou, YC; Ross, FM (reprint author), IBM TJ Watson Res Ctr, Yorktown Hts, NY USA. EM ycchou@nctu.edu.tw; fmross@us.ibm.com RI Stach, Eric/D-8545-2011 OI Stach, Eric/0000-0002-3366-2153 FU National Science Foundation [DMR-0606395, 0907483]; Ministry of Science and Technology R. O. C. [NSC-101-2112-M-009-021-MY3, MOST-104-2112-M-009-015-MY3]; Center for Interdisciplinary Science under the MOE-ATU project; ERC [279342: InSituNANO]; Center for Functional Nanomaterials, Brookhaven National Laboratory; US Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX This work was supported by the National Science Foundation under Grants No. DMR-0606395 and 0907483, the Ministry of Science and Technology R. O. C. under Grant No. NSC-101-2112-M-009-021-MY3 and MOST-104-2112-M-009-015-MY3, the Center for Interdisciplinary Science under the MOE-ATU project for NCTU, ERC Grant 279342: InSituNANO, and the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the US Department of Energy, Office of Basic Energy Sciences, under contract DE-AC02-98CH10886. NR 34 TC 1 Z9 1 U1 6 U2 20 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 2016 VL 52 IS 33 BP 5686 EP 5689 DI 10.1039/c6cc00303f PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA DJ6UY UT WOS:000374349900007 PM 27041654 ER PT J AU Zhang, BK Zheng, JX Li, XN Fang, YY Wang, LW Lin, Y Pan, F AF Zhang, Bingkai Zheng, Jiaxin Li, Xiaoning Fang, Yanyan Wang, Lin-Wang Lin, Yuan Pan, Feng TI Tuning band alignment by CdS layers using a SILAR method to enhance TiO2/CdS/CdSe quantum-dot solar-cell performance SO CHEMICAL COMMUNICATIONS LA English DT Article ID TIO2 NANOROD ARRAYS; SENSITIZED TIO2; CDS/CDSE; INTERFACE AB We report tuning band alignment by optimized CdS layers using a SILAR method to achieve the recorded best performance with about 6% PCE in TiO2/CdS/CdSe QDSSCs. Combining experimental and theoretical studies, we find that a better lattices match between CdS and TiO2 assists the growth of CdSe, and the combined effect of charge transfer and surface dipole moment at the TiO2/CdS/CdSe interface shifts the energy levels of TiO2 upward and increases V-oc of the solar cells. More importantly, the band gap of CdS buffer layers is sensitive to the distortion induced by lattice mismatch and numbers of CdS layers. For example, the barrier for charge transfer disappears when there are more than 4 layers of CdS, facilitating the charge injection from CdSe to TiO2. C1 [Zhang, Bingkai; Zheng, Jiaxin; Wang, Lin-Wang; Lin, Yuan; Pan, Feng] Peking Univ, Shenzhen Grad Sch, Sch Adv Mat, Shenzhen 518055, Peoples R China. [Li, Xiaoning; Fang, Yanyan; Lin, Yuan] Chinese Acad Sci, Inst Chem, Key Lab Photochem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China. [Wang, Lin-Wang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Lin, Y; Pan, F (reprint author), Peking Univ, Shenzhen Grad Sch, Sch Adv Mat, Shenzhen 518055, Peoples R China.; Lin, Y (reprint author), Chinese Acad Sci, Inst Chem, Key Lab Photochem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China. EM linyuan@iccas.ac.cn; panfeng@pkusz.edu.cn RI lin, yuan/G-9390-2013 OI lin, yuan/0000-0003-3410-3588 FU Guangdong Innovation Team Project [2013N080]; National Research Fund for Fundamental Key Project [2012CB932903]; Shenzhen Science and Technology Research Grant [KYPT20141016105435850] FX This work was supported by the Guangdong Innovation Team Project (No. 2013N080), National Research Fund for Fundamental Key Project (2012CB932903) and the Shenzhen Science and Technology Research Grant (peacock plan KYPT20141016105435850). NR 27 TC 5 Z9 5 U1 12 U2 33 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 2016 VL 52 IS 33 BP 5706 EP 5709 DI 10.1039/c6cc01664b PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA DJ6UY UT WOS:000374349900012 PM 27040601 ER PT J AU Dub, PA Gordon, JC AF Dub, Pavel A. Gordon, John C. TI The mechanism of enantioselective ketone reduction with Noyori and Noyori-Ikariya bifunctional catalysts SO DALTON TRANSACTIONS LA English DT Article ID ASYMMETRIC TRANSFER HYDROGENATION; ALCOHOL)-CATALYZED TRANSFER HYDROGENATION; RUTHENIUM HYDRIDE COMPLEXES; TRANSITION-METAL CATALYSTS; CARBONIC-ACID DERIVATIVES; POTENTIAL-ENERGY SURFACE; HALF-SANDWICH COMPLEXES; AROMATIC KETONES; PROTON-TRANSFER; HOMOGENEOUS HYDROGENATION AB The catalytic hydrogenation of prochiral ketones with second and third-row transition metal complexes bearing chelating chiral ligands containing at least one N-H functionality has achieved unparalleled performance, delivering, in the best cases, chiral alcohols with up to 99.9% ee using extremely small catalyst loadings (similar to 10(-5) mol%). Hence the efficacy of this reaction has closely approached that of natural enzymatic systems and the reaction itself has become one of the most efficient artificial catalytic reactions developed to date. This article describes the current level of understanding of the mechanism of enantio-selective hydrogenation and transfer hydrogenation of aromatic ketones with pioneering prototypes of bifunctional catalysts, the Noyori and Noyori-Ikariya complexes. Analysis presented herein expands the concept of "metal-ligand cooperation", redefines the term "cooperative ligand" and introduces "H-/H+ outer-sphere hydrogenation" as a novel paradigm in outer-sphere hydrogenation. C1 [Dub, Pavel A.; Gordon, John C.] Los Alamos Natl Lab, Div Chem, POB 1663, Los Alamos, NM 87545 USA. RP Dub, PA (reprint author), Los Alamos Natl Lab, Div Chem, POB 1663, Los Alamos, NM 87545 USA. EM pdub@lanl.gov; jgordon@lanl.gov FU J. Robert Oppenheimer (JRO) Distinguished Postdoctoral Fellowship at Los Alamos National Laboratory FX PAD is a recipient of a J. Robert Oppenheimer (JRO) Distinguished Postdoctoral Fellowship at Los Alamos National Laboratory. NR 303 TC 10 Z9 10 U1 16 U2 38 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 2016 VL 45 IS 16 BP 6756 EP 6781 DI 10.1039/c6dt00476h PG 26 WC Chemistry, Inorganic & Nuclear SC Chemistry GA DJ9QX UT WOS:000374549100001 PM 26998962 ER PT J AU Sarobol, P Chandross, M Carroll, JD Mook, WM Bufford, DC Boyce, BL Hattar, K Kotula, PG Hall, AC AF Sarobol, Pylin Chandross, Michael Carroll, Jay D. Mook, William M. Bufford, Daniel C. Boyce, Brad L. Hattar, Khalid Kotula, Paul G. Hall, Aaron C. TI Room Temperature Deformation Mechanisms of Alumina Particles Observed from In Situ Micro-compression and Atomistic Simulations SO JOURNAL OF THERMAL SPRAY TECHNOLOGY LA English DT Article; Proceedings Paper CT International Thermal Spray Conference CY MAY 11-14, 2015 CL Long Beach, CA SP ASM Int Thermal Spray Soc, German Welding Soc, Int Inst Welding DE alumina; modeling; nanoindentation ID AEROSOL DEPOSITION METHOD; CONTACT-INDUCED PLASTICITY; THICK-FILMS; MICROPILLAR COMPRESSION; MOLECULAR-DYNAMICS; INITIAL-STAGES; SAPPHIRE; CRYSTAL; FRACTURE; POWDER AB Aerosol deposition (AD) is a solid-state deposition technology that has been developed to fabricate ceramic coatings nominally at room temperature. Sub-micron ceramic particles accelerated by pressurized gas impact, deform, and consolidate on substrates under vacuum. Ceramic particle consolidation in AD coatings is highly dependent on particle deformation and bonding; these behaviors are not well understood. In this work, atomistic simulations and in situ micro-compressions in the scanning electron microscope, and the transmission electron microscope (TEM) were utilized to investigate fundamental mechanisms responsible for plastic deformation/fracture of particles under applied compression. Results showed that highly defective micron-sized alumina particles, initially containing numerous dislocations or a grain boundary, exhibited no observable shape change before fracture/fragmentation. Simulations and experimental results indicated that particles containing a grain boundary only accommodate low strain energy per unit volume before crack nucleation and propagation. In contrast, nearly defect-free, sub-micron, single crystal alumina particles exhibited plastic deformation and fracture without fragmentation. Dislocation nucleation/motion, significant plastic deformation, and shape change were observed. Simulation and TEM in situ micro-compression results indicated that nearly defect-free particles accommodate high strain energy per unit volume associated with dislocation plasticity before fracture. The identified deformation mechanisms provide insight into feedstock design for AD. C1 [Sarobol, Pylin; Chandross, Michael; Carroll, Jay D.; Mook, William M.; Bufford, Daniel C.; Boyce, Brad L.; Hattar, Khalid; Kotula, Paul G.; Hall, Aaron C.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Sarobol, P (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM Psarobo@Sandia.Gov RI Kotula, Paul/A-7657-2011 OI Kotula, Paul/0000-0002-7521-2759 NR 38 TC 2 Z9 2 U1 4 U2 13 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1059-9630 EI 1544-1016 J9 J THERM SPRAY TECHN JI J. Therm. Spray Technol. PD JAN PY 2016 VL 25 IS 1-2 BP 82 EP 93 DI 10.1007/s11666-015-0295-2 PG 12 WC Materials Science, Coatings & Films SC Materials Science GA DJ5RP UT WOS:000374268000010 ER PT J AU Sarwar, ATMG May, BJ Chisholm, MF Duscher, GJ Myers, RC AF Sarwar, A. T. M. Golam May, Brelon J. Chisholm, Matthew F. Duscher, Gerd J. Myers, Roberto C. TI Ultrathin GaN quantum disk nanowire LEDs with sub-250 nm electroluminescence SO NANOSCALE LA English DT Article ID LIGHT-EMITTING-DIODES; HETEROSTRUCTURES; ALLOYS; GROWTH AB By quantum confining GaN at monolayer thickness with AlN barriers inside of a nanowire, deep ultraviolet LEDs are demonstrated. Full three-dimensional strain dependent energy band simulations are carried out within multiple quantum disk (MQD) GaN/AlN nanowire superlattice heterostructures. It is found that, even within the same nanowire MQD, the emission energy of the ultrathin GaN QDs varies from disk to disk due to the changing strain distribution and polarization charge induced energy band bending along the axial nanowire direction. MQD heterostructures are grown by plasma-assisted molecular beam epitaxy to form self-assembled catalyst-free nanowires with 1 to 2 monolayer thick GaN insertions within an AlN matrix. Photoluminescence peaks are observed at 295 nm and 283 nm from the 2 ML and 1 ML thick MQD samples, respectively. Polarization-doped nanowire LEDs are grown incorporating 1 ML thick GaN MQD active regions from which we observe deep ultraviolet electroluminescence. The shortest LED wavelength peak observed is 240 nm and attributed to electron hole recombination within 1 ML thick GaN QDs. C1 [Sarwar, A. T. M. Golam; Myers, Roberto C.] Ohio State Univ, Dept Elect & Comp Engn, Columbus, OH 43210 USA. [May, Brelon J.; Myers, Roberto C.] Ohio State Univ, Dept Mat Sci & Engn, Columbus, OH 43210 USA. [Chisholm, Matthew F.; Duscher, Gerd J.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Duscher, Gerd J.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. RP Myers, RC (reprint author), Ohio State Univ, Dept Elect & Comp Engn, Columbus, OH 43210 USA.; Myers, RC (reprint author), Ohio State Univ, Dept Mat Sci & Engn, Columbus, OH 43210 USA. EM myers.1079@osu.edu RI Duscher, Gerd/G-1730-2014 OI Duscher, Gerd/0000-0002-2039-548X FU Army Research Office [W911NF-13-1-0329]; National Science Foundation CAREER [DMR-1055164]; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division FX This work was supported by the Army Research Office (W911NF-13-1-0329) and by the National Science Foundation CAREER award (DMR-1055164). The electron microscopy studies performed at ORNL were supported by U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. NR 38 TC 3 Z9 3 U1 10 U2 17 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 2016 VL 8 IS 15 BP 8024 EP 8032 DI 10.1039/c6nr00132g PG 9 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DJ4FA UT WOS:000374159600028 PM 27019949 ER PT J AU Suwardi, A Prasad, B Lee, S Choi, EM Lu, P Zhang, WR Li, LG Blamire, M Jia, QX Wang, HY Yao, K MacManus-Driscoll, JL AF Suwardi, Ady Prasad, Bhagwati Lee, Shinbuhm Choi, Eun-Mi Lu, Ping Zhang, Wenrui Li, Leigang Blamire, Mark Jia, Quanxi Wang, Haiyan Yao, Kui MacManus-Driscoll, Judith L. TI Turning antiferromagnetic Sm0.34Sr0.66MnO3 into a 140 K ferromagnet using a nanocomposite strain tuning approach SO NANOSCALE LA English DT Article ID FILTER TUNNEL-JUNCTIONS; THIN-FILMS; SPIN POLARIZATION; ROOM-TEMPERATURE; CMR MANGANITES; MAGNETORESISTANCE; BARRIERS; INTERFACES; MAGNETISM; DEVICES AB Ferromagnetic insulating thin films of Sm0.34Sr0.66MnO3 (SSMO) on (001) SrTiO3 substrates with a T-C of 140 K were formed in self-assembled epitaxial nanocomposite thin films. High T-C ferromagnetism was enabled through vertical epitaxy of the SSMO matrix with embedded, stiff, similar to 40 nm Sm2O3 nanopillars giving a c/a ratio close to 1 in the SSMO. In contrast, bulk and single phase SSMO films of the same composition have much stronger tetragonal distortion, the bulk having c/a > 1 and the films having c/a < 1, both of which give rise to antiferromagnetic coupling. The work demonstrates a unique and simple route to creating ferromagnetic insulators for spintronics applications where currently available ferromagnetic insulators are either hard to grow and/or have very low T-C. C1 [Suwardi, Ady; Prasad, Bhagwati; Lee, Shinbuhm; Choi, Eun-Mi; Blamire, Mark; MacManus-Driscoll, Judith L.] Univ Cambridge, Dept Mat Sci & Met, 27 Charles Babbage Rd, Cambridge CB3 0FS, England. [Lu, Ping] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Zhang, Wenrui; Li, Leigang; Wang, Haiyan] Texas A&M Univ, Dept Elect & Comp Engn, College Stn, TX 77843 USA. [Jia, Quanxi] Los Alamos Natl Lab, Ctr Integrated Nanotechnol CINT, POB 1663, Los Alamos, NM 87545 USA. [Yao, Kui] ASTAR, Inst Mat Res & Engn, 2 Fusionopolis Way,Innovis 08-03, Singapore 138634, Singapore. RP MacManus-Driscoll, JL (reprint author), Univ Cambridge, Dept Mat Sci & Met, 27 Charles Babbage Rd, Cambridge CB3 0FS, England. EM jld35@cam.ac.uk RI Zhang, Wenrui/D-1892-2015; Yao, Kui/K-7804-2012; LEE, SHINBUHM/A-9494-2011 OI Zhang, Wenrui/0000-0002-0223-1924; LEE, SHINBUHM/0000-0002-4907-7362 FU European Research Council (ERC) [ERC-2009-AdG-247276-NOVOX]; Agency for Science, Technology and Research (A*STAR), Singapore FX This work was supported by the European Research Council (ERC) (Advanced Investigator grant ERC-2009-AdG-247276-NOVOX). A. Suwardi would also like to acknowledge the Agency for Science, Technology and Research (A*STAR), Singapore for funding his graduate studies. M. E. Vickers is thanked for her help with the X-ray characterization work and A. Sangle for helping with the initial experimental work. NR 50 TC 1 Z9 1 U1 4 U2 10 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 2016 VL 8 IS 15 BP 8083 EP 8090 DI 10.1039/c6nr01037g PG 8 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DJ4FA UT WOS:000374159600035 PM 27020599 ER PT J AU Ghosh, P Mudring, AV AF Ghosh, Pushpal Mudring, Anja-Verena TI Phase selective synthesis of quantum cutting nanophosphors and the observation of a spontaneous room temperature phase transition SO NANOSCALE LA English DT Article ID UP-CONVERSION NANOCRYSTALS; RARE-EARTH IONS; LUMINESCENT PROPERTIES; TIO2 NANOPARTICLES; ASSISTED SYNTHESIS; ENERGY-TRANSFER; LIQUIDS; NANOSTRUCTURES; SYSTEM; DOWNCONVERSION AB Oxygen-free Eu3+-doped NaGdF4 nanocrystals with high quantum cutting efficiency are accessible at low temperatures (room temperature to 80 degrees C) using task-specific ionic liquids (ILs) as structure directing agents and only water as solvent. Selective tuning of the shape, morphology and, most importantly, the crystal phase of the host lattice is achieved by changing the alkyl side length, the H-bonding capabilities and the concentration of 1-alkyl-3-methylimidazolium bromide ILs, [C(n)mim]Br. When using [C(2)mim]Br, hexagonal NaGdF4 nanoparticles are obtained. In the case of methylimidazolium bromides with longer pendant alkyl chains such as butyl (C-4), octyl (C-8) or decyl (C-10), extremely small nanoparticles of the cubic polymorph form, which then convert even at room temperature (RT) to the thermodynamically favored hexagonal modification. To the best of our knowledge, this kind of spontaneous phase transition is not yet reported. The hexagonal nanomaterial shows a substantial quantum cutting efficiency (154%) whilst in the cubic material, the effect is negligible (107%). The easy yet highly phase selective green synthesis of the materials promises large scale industrial application in environmentally benign energy efficient lighting. C1 [Ghosh, Pushpal] A Cent Univ, Dr HS Gour Univ, Dept Chem, Sch Chem Sci & Technol, Sagar 470003, Madhya Pradesh, India. [Mudring, Anja-Verena] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50014 USA. [Mudring, Anja-Verena] Ames Lab, Crit Mat Inst, Ames, IA 50011 USA. RP Ghosh, P (reprint author), A Cent Univ, Dr HS Gour Univ, Dept Chem, Sch Chem Sci & Technol, Sagar 470003, Madhya Pradesh, India.; Mudring, AV (reprint author), Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50014 USA.; Mudring, AV (reprint author), Ames Lab, Crit Mat Inst, Ames, IA 50011 USA. EM pushpalghosh27@gmail.com; mudring@iastate.edu OI Ghosh, Pushpal/0000-0002-7596-5056 FU European Research Council through an ERC Starting grant ("EMIL") [200475]; HASYLAB (project) [II-20090181]; DFG cluster of excellence RESOLV; Fonds der ChemischenIndustrie; Alexander von Humboldt (AvH) Foundation; Department of Science and Technology; UGC Start Up Grant, India FX The authors would like to acknowledge support from the European Research Council through an ERC Starting grant ("EMIL", contract no. 200475), HASYLAB (project: proposal no. II-20090181) and the DFG cluster of excellence RESOLV. AVM acknowledges the Fonds der ChemischenIndustrie for a Dozentenstipendium, P. G. the Alexander von Humboldt (AvH) Foundation for granting a research fellowship and support from the Department of Science and Technology (Start Up Research Grant for Young Scientist) and UGC Start Up Grant, India. Authors acknowledge Dr P. S. Campbell for his valuable suggestions. NR 67 TC 2 Z9 2 U1 12 U2 25 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 2016 VL 8 IS 15 BP 8160 EP 8169 DI 10.1039/c6nr00172f PG 10 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA DJ4FA UT WOS:000374159600043 PM 27029780 ER PT B AU Ambrosini, A Lambert, TN Boubault, A Hunt, A Davis, DJ Adams, D Hall, AC AF Ambrosini, Andrea Lambert, Timothy N. Boubault, Antoine Hunt, Andrew Davis, Danae J. Adams, David Hall, Aaron C. GP ASME TI THERMAL STABILITY OF OXIDE-BASED SOLAR SELECTIVE COATINGS FOR CSP CENTRAL RECEIVERS SO PROCEEDINGS OF THE ASME 9TH INTERNATIONAL CONFERENCE ON ENERGY SUSTAINABILITY, 2015, VOL 1 LA English DT Proceedings Paper CT 9th ASME International Conference on Energy Sustainability CY JUN 28-JUL 02, 2015 CL San Diego, CA SP ASME, Adv Energy Syst Div, ASME, Solar Energy Div ID OPTICAL-PROPERTIES; ABSORBERS; SPINELS AB Efforts at Sandia National Laboratories are addressing more efficient solar selective coatings for tower applications, based on oxide materials deposited by a variety of methods. Over the course of this investigation, several compositions with optical properties competitive to Pyromark have been identified. These promising coatings were deposited on Inconel 625 and Haynes 230 Ni alloys and isothermally aged in air at temperatures between 600 - 800 degrees C for up to 480 hours, concurrently with Pyromark (R), which was used as a reference standard. At various heating times, the samples were removed from the furnace and their optical properties (solar-weighted absorptance and emittance) were measured. In addition, x-ray diffraction and scanning electron microscopy were utilized to investigate any structural or morphological changes that occurred over time with heating, in an attempt to correlate with changes in optical properties. At 600 and 700 degrees C, several of the coatings maintained an absorptivity > 90%. While the chemical makeup of the coating material greatly influences its optical properties, the morphology of the surface also plays in important part. A thermal sprayed coating modified using a novel laser treatment showed improved properties versus the untreated coating, on par with Pyromark (TM) at 600 degrees C, with little degradation after 480 hours. The results of aging on the optical, structural, and morphological properties of these novel coatings will be discussed. C1 [Ambrosini, Andrea; Lambert, Timothy N.; Boubault, Antoine; Hunt, Andrew; Davis, Danae J.; Adams, David; Hall, Aaron C.] Sandia Natl Labs, POB 5800,MS-0734, Albuquerque, NM 87185 USA. RP Ambrosini, A (reprint author), Sandia Natl Labs, POB 5800,MS-0734, Albuquerque, NM 87185 USA. EM aambros@sandia.gov NR 20 TC 0 Z9 0 U1 4 U2 8 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5684-0 PY 2016 AR V001T05A022 PG 10 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA BE6KS UT WOS:000374279400046 ER PT B AU Boubault, A Yellowhair, J Ho, CK AF Boubault, Antoine Yellowhair, Julius Ho, Clifford K. GP ASME TI DESIGN AND CHARACTERIZATION OF A 7.2 KW SOLAR SIMULATOR SO PROCEEDINGS OF THE ASME 9TH INTERNATIONAL CONFERENCE ON ENERGY SUSTAINABILITY, 2015, VOL 1 LA English DT Proceedings Paper CT 9th ASME International Conference on Energy Sustainability CY JUN 28-JUL 02, 2015 CL San Diego, CA SP ASME, Adv Energy Syst Div, ASME, Solar Energy Div AB A 7.2 kW radiative solar simulator was designed in order to perform accelerated testing on absorber materials for concentrating solar power (CSP) technologies. Computer-aided design (CAD) software integrating a ray-tracing tool was used to select appropriate components and optimize their positioning in order to achieve the desired concentration. The simulator comprises four identical units, each made out of an ellipsoidal reflector, a metal halide lamp and an adjustable holding system. A single unit was characterized and shows an experimental average irradiance of 257 kW m(-2) on a 25.4 mm (1 inch) diameter spot. Shape, spot size and average irradiance are in good agreement with the model predictions. The innovative four-lamp solar simulator potentially demonstrates peak irradiance of 1140 kW m(-2) and average irradiance of 878 kW m(-2) over a 25.4 mm diameter spot. The costs per radiative and electric watt are calculated at $2.31 W-1 and $1.99 W-1, respectively. C1 [Boubault, Antoine; Yellowhair, Julius; Ho, Clifford K.] Sandia Natl Labs, POB 5800,MS-1127, Albuquerque, NM 87185 USA. RP Boubault, A (reprint author), Sandia Natl Labs, POB 5800,MS-1127, Albuquerque, NM 87185 USA. EM anbouba@sandia.gov NR 12 TC 0 Z9 0 U1 2 U2 2 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5684-0 PY 2016 AR V001T05A017 PG 9 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA BE6KS UT WOS:000374279400041 ER PT B AU Christian, JM Ortega, JD Ho, CK AF Christian, Joshua M. Ortega, Jesus D. Ho, Clifford K. GP ASME TI NOVEL TUBULAR RECEIVER PANEL CONFIGURATIONS FOR INCREASED EFFICIENCY OF HIGH-TEMPERATURE SOLAR RECEIVERS SO PROCEEDINGS OF THE ASME 9TH INTERNATIONAL CONFERENCE ON ENERGY SUSTAINABILITY, 2015, VOL 1 LA English DT Proceedings Paper CT 9th ASME International Conference on Energy Sustainability CY JUN 28-JUL 02, 2015 CL San Diego, CA SP ASME, Adv Energy Syst Div, ASME, Solar Energy Div AB Typical Concentrated Solar Power (CSP) central receiver power plants require the use of either an external or cavity receiver. Previous and current external receivers consist of a series of tubes connected to manifolds that form a cylindrical or rectangular shape such as in the cases of Solar One, Solar Two, and most recently the Ivanpah solar plant. These receivers operate at high surface temperatures (>600 degrees C) at which point thermal re-radiation is significant. However, the geometric arrangement of these heat transfer tubes results in heat losses directly to the environment. This work focused on how to fundamentally reduce this heat loss through the manipulation of heat transfer tube configurations. Four receiver configurations are studied: flat receiver (base case study), a radial receiver with finned structures (fins arranged in a circular pattern on a cylinder), a louvered finned structure (horizontal and angled fins on a flat plate), and a vertical finned structure (fins oriented vertically along a flat plate). The thermal efficiency, convective heat loss patterns, and air flow around each receiver design is found using the computational fluid dynamics (CH)) code ANSYS FLUENT. Results presented in this paper show that alternative tubular configurations increase thermal efficiency by increasing the effective solar absorptance of these high temperature receivers by increasing the light trapping effects of the receiver, reducing thermal emittance to the environment, and reducing the overall size of the receiver. Each receiver configuration has finned structures that take advantage of the directional dependence of the heliostat field resulting in a light trapping effect on the receiver. The finned configurations tend to lead to "hot" regions on the receiver, but the new configurations can take advantage of high local view factors (each surface can "see" another receiver surface) in these regions through the use of heat transfer fluid (HTF) flow patterns. The HTF reduces the temperatures in these regions increasing the efficiency of heat transfer to the fluid. Finally, the new receiver configurations have a lower overall optical intercept region resulting in a higher geometric concentration ratio for the receiver. Compared to the base case analysis (flat plate receiver), the novel tubular geometries results showed an increase in thermal efficiency. C1 [Christian, Joshua M.; Ortega, Jesus D.; Ho, Clifford K.] Sandia Natl Labs, Concentrating Solar Technol Dept, POB 5800, Albuquerque, NM 87185 USA. RP Christian, JM (reprint author), Sandia Natl Labs, Concentrating Solar Technol Dept, POB 5800, Albuquerque, NM 87185 USA. NR 6 TC 0 Z9 0 U1 3 U2 3 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5684-0 PY 2016 AR V001T05A014 PG 10 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA BE6KS UT WOS:000374279400038 ER PT B AU Fleming, A Ma, ZW Wendelin, T Ban, H Folsom, C AF Fleming, Austin Ma, Zhiwen Wendelin, Tim Ban, Heng Folsom, Charlie GP ASME TI THERMAL MODELING OF A MULTI-CAVITY ARRAY RECEIVER PERFORMANCE FOR CONCENTRATING SOLAR POWER GENERATION SO PROCEEDINGS OF THE ASME 9TH INTERNATIONAL CONFERENCE ON ENERGY SUSTAINABILITY, 2015, VOL 1 LA English DT Proceedings Paper CT 9th ASME International Conference on Energy Sustainability CY JUN 28-JUL 02, 2015 CL San Diego, CA SP ASME, Adv Energy Syst Div, ASME, Solar Energy Div AB Concentrating solar power (CSP) plants can provide dispatchable power with the thermal energy storage (TES) capability for greater renewable-energy grid penetration. To increase the market competitiveness, CSP technology needs to increase the solar-to-electric efficiency and reduce costs in the areas of solar collection from the heliostat field to the receiver, energy conversion systems, and TES. The current state-of-the-art molten-salt systems have limitations regarding both the potential for cost reduction and improvements in performance. Even with significant improvements in operating performance, these systems face major challenges to satisfy the performance targets, which include high-temperature stability (>650 degrees C), low freezing point (<0 degrees C), and material compatibility with high temperature metals (>650 degrees C) at a reduced cost. The fluidized bed CSP (FB-CSP) plant being developed by the National Renewable Energy Laboratory (NREL) has the potential to overcome the above issues with substantially lower cost. The particle receiver is a critical component to enable the FB-CSP system. This paper introduces the development of an innovative receiver design using the blackbody design mechanism by collecting solar heat with absorber tubes that transfer the radiant heat to flowing particles. The particle and receiver materials can withstand temperatures of >1000 degrees C because the receiver can use low-cost materials, such as ceramics and stainless steel, and the solid particles can be any low-cost, stable materials such as sand or ash for particle containment and TES. The heated particles can be stored in containers for TES or supply heat for power generation. This study investigated the performance of convection, reflection, and infrared (IR) re-radiation losses on the absorber solar receiving side. We developed a flux model to predict the reflection losses from the absorber tubes based on the NREL SolTrace program, and conducted thermal modeling by using the Fluent Software. This paper presents the thermal modeling and results on the receiver performance. The receiver configuration may have broad applications for different heat transfer fluids (HTFs), including gas, liquid, or the solid particle-based system in our receiver development. C1 [Fleming, Austin; Ban, Heng; Folsom, Charlie] Utah State Univ, Dept Mech & Aerosp Engn, 4130 Old Main Hill, Logan, UT 84322 USA. [Ma, Zhiwen; Wendelin, Tim] Natl Renewable Energy Lab, Bldg & Thermal Syst Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. RP Ma, ZW (reprint author), Natl Renewable Energy Lab, Bldg & Thermal Syst Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM Zhiwen.ma@nrel.gov NR 11 TC 0 Z9 0 U1 2 U2 6 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5684-0 PY 2016 AR V001T05A003 PG 8 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA BE6KS UT WOS:000374279400027 ER PT B AU Gorman, BT Johnson, NG Miller, JE Stechel, EB AF Gorman, Brandon T. Johnson, Nathan G. Miller, James E. Stechel, Ellen B. GP ASME TI THERMODYNAMIC INVESTIGATION OF CONCENTRATING SOLAR POWER WITH THERMOCHEMICAL STORAGE SO PROCEEDINGS OF THE ASME 9TH INTERNATIONAL CONFERENCE ON ENERGY SUSTAINABILITY, 2015, VOL 1 LA English DT Proceedings Paper CT 9th ASME International Conference on Energy Sustainability CY JUN 28-JUL 02, 2015 CL San Diego, CA SP ASME, Adv Energy Syst Div, ASME, Solar Energy Div ID ENERGY-STORAGE AB Concentrating solar power systems coupled to energy storage schemes, e.g. storage of sensible energy in a heat transfer fluid, are attractive options to reduce the transient effects of clouding on solar power output and to provide power after sunset and before sunrise. Common heat transfer fluids used to capture heat in a solar receiver include steam, oil, molten salt, and air. These high temperature fluids can be stored so that electric power can be produced on demand, limited primarily by the size of the capacity and the energy density of the storage mechanism. Phase changing fluids can increase the amount of stored energy relative to non-phase changing fluids due to the heat of vaporization or the heat of fusion. Reversible chemical reactions can also store heat; an endothermic reaction captures the heat, the chemical products are stored, and an exothermic reaction later releases the heat and returns the chemical compound to its initial state. Ongoing research is investigating the scientific and commercial potential of such reaction cycles with, for example, reduction (endothermic) and re-oxidation (exothermic) of metal oxide particles. This study includes thermodynamic analyses and considerations for component sizing of concentrating solar power towers with redox active metal oxide based thermochemical storage to reach target electrical output capacities of 0.1 MW to 100 MW. System-wide analyses here use one-dimensional energy and mass balances for the solar field, solar receiver reduction reactor, hot reduced particle storage, re-oxidizer reactor, power block, cold particle storage, and other components pertinent to the design. This work is part of a US Department of Energy (DOE) SunShot project entitled High Performance Reduction Oxidation of Metal Oxides for Thermochemical Energy Storage (PROMOTES). C1 [Gorman, Brandon T.; Stechel, Ellen B.] Arizona State Univ, Tempe, AZ USA. [Johnson, Nathan G.] Arizona State Univ, Mesa, AZ USA. [Miller, James E.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Johnson, NG (reprint author), Arizona State Univ, Mesa, AZ USA. EM nathanjohnson@asu.edu NR 25 TC 0 Z9 0 U1 1 U2 2 PU AMER SOC MECHANICAL ENGINEERS PI NEW YORK PA THREE PARK AVENUE, NEW YORK, NY 10016-5990 USA BN 978-0-7918-5684-0 PY 2016 AR V001T05A026 PG 10 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA BE6KS UT WOS:000374279400050 ER EF