FN Thomson Reuters Web of Science™ VR 1.0 PT J AU Cai, S Schaffer, JE Ren, Y AF Cai, S. Schaffer, J. E. Ren, Y. TI Stress-induced phase transformation and room temperature aging in Ti-Nb-Fe alloys SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING LA English DT Article DE Beta Ti alloy; Synchrotron X-ray; Stress-induced phase transformation; Room temperature aging; Super-elasticity; Omega phase ID ELASTIC-DEFORMATION-BEHAVIOR; SHAPE-MEMORY BEHAVIOR; SUPERELASTIC ALLOYS; TEXTURE; STENTS AB Room temperature deformation behavior of Ti-17Nb-1Fe and Ti-17Nb-2Fe alloys was studied by synchrotron X-ray diffraction and tensile testing. It was found that, after proper heat treatment, both alloys were able to recover a deformation strain of above 3.5% due to the Stress-induced Martensite (SIM) phase transformation. Higher Fe content increased the beta phase stability and onset stress for SIM transformation. A strong {110}(beta) texture was produced in Ti-17Nb-2Fe compared to the {210}(beta) texture that was observed in Ti-17Nb-1Fe. Room temperature aging was observed in both alloys, where the formation of the omega phase increased the yield strength (also SIM onset stress), and decreased the ductility and strain recovery. Other metastable beta Ti alloys may show a similar aging response and this should draw the attention of materials design engineers. C1 [Cai, S.; Schaffer, J. E.] Ft Wayne Met Res Prod Corp, 9609 Ardmore Ave, Ft Wayne, IN 46809 USA. [Ren, Y.] Argonne Natl Lab, Adv Photon Source, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Cai, S (reprint author), Ft Wayne Met Res Prod Corp, 9609 Ardmore Ave, Ft Wayne, IN 46809 USA. FU Fort Wayne Metals Research Products Corp.; U.S. Department of Energy, USA Office of Science [DEAC02-06CH11357] FX This study was funded by Fort Wayne Metals Research Products Corp. Use of the synchrotron X-ray at APS was granted by the U.S. Department of Energy, USA Office of Science, under Contract No. DEAC02-06CH11357. Data were analyzed by using FIT2D, Maud and GSAS software. NR 23 TC 0 Z9 0 U1 6 U2 6 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0921-5093 EI 1873-4936 J9 MAT SCI ENG A-STRUCT JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. PD JAN 5 PY 2017 VL 680 BP 13 EP 20 DI 10.1016/j.msea.2016.10.060 PG 8 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA EF7FN UT WOS:000390495600002 ER PT J AU Yang, H Yu, D Chen, Y Mu, J Wang, YD An, K AF Yang, H. Yu, D. Chen, Y. Mu, J. Wang, Y. D. An, K. TI In-situ TOF neutron diffraction studies of cyclic softening in superelasticity of a NiFeGaCo shape memory alloy SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING LA English DT Article DE Ferromagnetic shape memory alloy; Ni-Fe-Ga-Co; Superelasticity; Neutron diffraction; Stress-induced martensitic transformation ID INDUCED MARTENSITIC-TRANSFORMATION; SINGLE-CRYSTALS; MAGNETIC-FIELD; STRESS; NITI; DEFORMATION; COMPRESSION; STRAINS; TENSION; SIZE AB Real-time in-situ neutron diffraction was conducted during uniaxial cycling compression of a Ni(49.)3Fe(13)Ga(27)C(05.7) shape memory alloy to explore the mechanism on its superelasticity at room temperature, which was manifested by the almost recoverable large strains and the apparent cyclic softening. Based on the Rietveld refinements, the real-time evolution of volume fraction of martensite was in-situ monitored, indicating the incremental amount of residual martensite with increasing load cycles. Real-time changes in intensities and lattice strains of {hkl} reflections for individual phase were obtained through fitting individual peaks, which reveal the quantitative information on phase transformation kinetics as a function of grain orientation and stress/strain partitioning. Moreover, a large compressive residual stress was evidenced in the parent phase, which should be balanced by the residual martensite after the second unloading cycle. The large compressive residual stress found in the parent austenite phase may account for the cyclic effect on critical stress required for triggering the martensitic transformation in the subsequent loading. C1 [Yang, H.; Mu, J.; Wang, Y. D.] Northeastern Univ, Key Lab Anisotropy & Texture Mat, Shenyang 110819, Peoples R China. [Yang, H.; Yu, D.; Chen, Y.; An, K.] Oak Ridge Natl Lab, Chem Engn Mat Div, Oak Ridge, TN 37831 USA. [Yang, H.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Yu, D.] Tianjin Univ, Sch Chem Engn & Technol, Tianjin 300072, Peoples R China. [Wang, Y. D.] Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China. RP Wang, YD (reprint author), Northeastern Univ, Key Lab Anisotropy & Texture Mat, Shenyang 110819, Peoples R China.; An, K (reprint author), Oak Ridge Natl Lab, Chem Engn Mat Div, Oak Ridge, TN 37831 USA.; Wang, YD (reprint author), Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China. EM ydwang@mail.neu.edu.cn; kean@ornl.gov RI An, Ke/G-5226-2011; wang, yandong/G-9404-2013 OI An, Ke/0000-0002-6093-429X; FU National Science Foundation of China (NSFC) [51471032, 51527801]; National Basic Research Program of China (973 Program) [2012CB619405]; China Scholarship Council; Scientific User Facilities Division, Office of Basic Energy Sciences (BES), U.S. Department of Energy FX This work was supported by National Science Foundation of China (NSFC) (Grant No.s 51471032 and 51527801), the National Basic Research Program of China (973 Program) under Contract No. 2012CB619405. H. Y. would like to thank the China Scholarship Council for the financial support during the visit to University of Tennessee, TN and SNS, ORNL. Neutron scattering experiment was carried out at Spallation Neutron Source (SNS) which is national user facilities sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences (BES), U.S. Department of Energy. NR 28 TC 1 Z9 1 U1 12 U2 12 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0921-5093 EI 1873-4936 J9 MAT SCI ENG A-STRUCT JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. PD JAN 5 PY 2017 VL 680 BP 324 EP 328 DI 10.1016/j.msea.2016.10.078 PG 5 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA EF7FN UT WOS:000390495600038 ER PT J AU Kirka, MM Medina, F Dehoff, R Okello, A AF Kirka, Michael M. Medina, Frank Dehoff, Ryan Okello, Alfred TI Mechanical behavior of post-processed Inconel 718 manufactured through the electron beam melting process SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING LA English DT Article DE Ni-base superalloy; Electron beam melting; Post-processing; Hot isostatic pressing; Additive manufacuring ID HEAT-TREATMENT; CAST ALLOY-718; DELTA-PHASE; MICROSTRUCTURE; SUPERALLOY; PRECIPITATION; HETEROGENEITY AB The electron beam melting (EBM) process was used to fabricate Inconel 718. The microstructure and tensile properties were characterized in both the as-fabricated and post-processed state transverse (T-orientation) and longitudinal (L-orientation) to the build direction. Post-processing involved both a hot isostatic pressing (HIP) and solution treatment and aging (STA) to homogenize the microstructure. In the as-fabricated state, EBM Inconel 718 exhibits a spatially dependent microstructure that is a function of build height. Spanning the last few layers is a cored dendritic structure comprised of the products (carbides and Laves phase) predicted under equilibrium solidification conditions. With increasing distance from the build's top surface, the cored dendritic structure becomes increasingly homogeneous with complete dissolution of the secondary dendrite arms. Further, temporal phase kinetics are observed to lead to the dissolution of the strengthening gamma '' and precipitation of networks of fine delta needles that span the grains. Microstructurally, post-processing resulted in dissolution of the delta networks and homogeneous precipitation of gamma '' throughout the height of the build. In the as-fabricated state, the monotonic tensile behavior exhibits a height sensitivity within the T-orientation at both 20 and 650 degrees C. Along the L-orientation, the tensile behavior exhibits strength values comparable to the reference wrought material in the fully heat-treated state. After post-processing, the yield strength, ultimate strength, and elongation at failure for the EBM Inconel 718 were observed to have beneficially increased compared to the as fabricated material. Further, as a result of post-processing the spatial variance of the ultimate yield strength and elongation at failure within the transverse direction decreased by 4 and 3x respectively. C1 [Kirka, Michael M.; Dehoff, Ryan; Okello, Alfred] Oak Ridge Natl Lab, Mfg Demonstrat Facil, Knoxville, TN 37831 USA. [Kirka, Michael M.; Dehoff, Ryan; Okello, Alfred] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN USA. [Medina, Frank] Arcam AB, Molndal, Sweden. RP Kirka, MM (reprint author), Oak Ridge Natl Lab, Mfg Demonstrat Facil, Knoxville, TN 37831 USA. EM kirkamm@ornl.gov RI Dehoff, Ryan/I-6735-2016; Okello, Alfred/E-8367-2017 OI Dehoff, Ryan/0000-0001-9456-9633; Okello, Alfred/0000-0002-2085-0905 FU US Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office under UT-Battelle, LLC [DE-AC05-00OR22725] FX This research sponsored by the US Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office, under contract DE-AC05-00OR22725 with UT-Battelle, LLC. NR 49 TC 1 Z9 1 U1 26 U2 26 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0921-5093 EI 1873-4936 J9 MAT SCI ENG A-STRUCT JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. PD JAN 5 PY 2017 VL 680 BP 338 EP 346 DI 10.1016/j.msea.2016.10.069 PG 9 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA EF7FN UT WOS:000390495600040 ER PT J AU Schwarm, SC Kolli, RP Aydogan, E Mburu, S Ankem, S AF Schwarm, Samuel C. Kolli, R. Prakash Aydogan, Eda Mburu, Sarah Ankem, Sreeramamurthy TI Characterization of phase properties and deformation in ferritic-austenitic duplex stainless steels by nanoindentation and finite element method SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING LA English DT Article DE Steel; Micromechanics; EBSD; Nanoindentation; Finite element method ID MICROPILLAR COMPRESSION; MECHANICAL-PROPERTIES; PLASTIC PROPERTIES; FAILURE MODES; INDENTATION; PREDICTION; BEHAVIOR; EVOLUTION; DUCTILITY; HARDNESS AB The phase properties and deformation behavior of the delta-ferrite and gamma-austenite phases of CF-3 and CF-8 cast duplex stainless steels were characterized by nanoindentation and microstructure-based finite element method (FEM) models. The elastic modulus of each phase was evaluated and the results indicate that the mean elastic modulus of the delta-ferrite phase is greater than that of the gamma-austenite phase, and the mean nanoindentation hardness values of each phase are approximately the same. The elastic FEM model results illustrate that greater von Mises stresses are located within the delta-ferrite phase, while greater von Mises strains are located in the gamma-austenite phase in response to elastic deformation. The elastic moduli calculated by FEM agree closely with those measured by tensile testing. The plastically deformed specimens exhibit an increase in misorientation, deformed grains, and subgrain structure formation as measured by electron backscatter diffraction (EBSD). C1 [Schwarm, Samuel C.; Kolli, R. Prakash; Mburu, Sarah; Ankem, Sreeramamurthy] Univ Maryland, Dept Mat Sci & Engn, 2144 Chem & Nucl Engn Bldg,090, College Pk, MD 20742 USA. [Aydogan, Eda] Los Alamos Natl Lab, Div Mat Sci, MST 8, Los Alamos, NM 87545 USA. RP Schwarm, SC (reprint author), Univ Maryland, Dept Mat Sci & Engn, 2144 Chem & Nucl Engn Bldg,090, College Pk, MD 20742 USA. EM sschwarm@umd.edu OI Kolli, Prakash/0000-0003-1345-1735 FU U.S. Department of Energy Nuclear Energy University Program (DOE-NEUP); Department of Energy: Office of Nuclear Energy (DOE-NE) Integrated University Program (IUP) fellowship program; National Science Foundation (NSF) Louis Stokes Alliances for Minority Participation (LSAMP) [0833018] FX This work is funded by the U.S. Department of Energy Nuclear Energy University Program (DOE-NEUP); technical monitor Dr. Jeremy T. Busby, Oak Ridge National Laboratory; contract number DOE-NE0000724. Mr. Schwarm would like to acknowledge the Department of Energy: Office of Nuclear Energy (DOE-NE) Integrated University Program (IUP) fellowship program for support. Ms. Sarah Mburu is partially supported by the National Science Foundation (NSF) Louis Stokes Alliances for Minority Participation (LSAMP) under Grant No. 0833018. The authors would like to thank Dr. Daniel E. Perea at Pacific Northwest National Laboratory (PNNL) and Dr. Stuart A. Maloy at Los Alamos National Laboratory (LANL) for assistance and discussions. We would also like to thank Dr. Robert Bonenberger and Dr. Aldo Ponce of the Modern Engineering Materials Instructional Laboratory (MEMIL) at the University of Maryland for access and assistance with the nanoindenter instrument and sample preparation equipment. NR 41 TC 0 Z9 0 U1 15 U2 15 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0921-5093 EI 1873-4936 J9 MAT SCI ENG A-STRUCT JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. PD JAN 5 PY 2017 VL 680 BP 359 EP 367 DI 10.1016/j.msea.2016.10.116 PG 9 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA EF7FN UT WOS:000390495600043 ER PT J AU Paul, TC Morshed, AKMM Fox, EB Khan, JA AF Paul, Titan C. Morshed, A. K. M. M. Fox, Elise B. Khan, Jamil A. TI Enhanced thermophysical properties of NEILs as heat transfer fluids for solar thermal applications SO APPLIED THERMAL ENGINEERING LA English DT Article DE Ionic liquids; Nanoparticle enhanced ionic liquids (NEILs); Rheological behavior; Thermal conductivity; Heat capacity; Heat transfer fluid ID IONIC LIQUIDS NEILS; NANOFLUIDS; CONDUCTIVITY; VISCOSITY; IMIDAZOLIUM; SUSPENSIONS; COLLECTOR; CAPACITY; BEHAVIOR; DRIVEN AB Thermophysical properties of base ionic liquids (ILs) and nanoparticle enhanced ionic liquids (NEILs) were measured experimentally. NEILs are formed by dispersing different wt% (0.5, 1.0, and 2.5) of Al2O3 nanoparticles in four base ILs. NEILs show enhanced thermal conductivity, viscosity, and heat capacity compared to the base ILs. NEILs show shear thinning behavior at all the measured temperatures and the enhancement of viscosity was predicted by the aggregation model with high aggregation factor. Maximum thermal conductivity enhancement was observed by similar to 11% for 2.5 wt% NEILs. The experimental effective thermal conductivity could not predicted by the aggregation model with the same aggregation factor. However, the theoretical model considering interfacial layer of the particle/liquid interface (with interfacial layer thickness 2 nm and interfacial layer thermal conductivity, k(lr) = 3k(BL)) could predict the effective thermal conductivity of NEILs. Heat capacity of NEILs shows much higher value compared to the base ILs and the theoretical model could not predict that enhancement. The strong interaction between the nanoparticles surface to ions of the ionic liquids was considered as the potential factor for those enhancements of thermophysical properties. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Paul, Titan C.; Khan, Jamil A.] Univ South Carolina, Dept Mech Engn, Columbia, SC 29208 USA. [Morshed, A. K. M. M.] Bangladesh Univ Engn & Technol, Dept Mech Engn, Dhaka, Bangladesh. [Fox, Elise B.] Savannah River Natl Lab, Aiken, SC USA. RP Khan, JA (reprint author), Univ South Carolina, Dept Mech Engn, Columbia, SC 29208 USA. EM khan@cec.sc.edu FU Department of Energy (DOE) Solar Energy Technology Program; U.S. Department of Energy [DEAC09-08SR22470] FX The financial support for this research is from the Department of Energy (DOE) Solar Energy Technology Program. The Savannah River National Laboratory is operated by Savannah River Nuclear Solutions. This document was prepared in conjunction with work accomplished under Contract No. DEAC09-08SR22470 with the U.S. Department of Energy. The author would like to thank Dr. Nirupam Aich of Dr. Navid Saleh group for helping in DLS measurements and Dr. Fang Yang from Dr. Guiren Wang group for helping in optical image. NR 43 TC 1 Z9 1 U1 34 U2 34 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-4311 J9 APPL THERM ENG JI Appl. Therm. Eng. PD JAN 5 PY 2017 VL 110 BP 1 EP 9 DI 10.1016/j.applthermaleng.2016.08.004 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Mechanical; Mechanics SC Thermodynamics; Energy & Fuels; Engineering; Mechanics GA ED3VC UT WOS:000388775600001 ER PT J AU Wang, ZQ Denlinger, E Michaleris, P Stoica, AD Ma, D Beese, AM AF Wang, Zhuqing Denlinger, Erik Michaleris, Panagiotis Stoica, Alexandru D. Ma, Dong Beese, Allison M. TI Residual stress mapping in Inconel 625 fabricated through additive manufacturing: Method for neutron diffraction measurements to validate thermomechanical model predictions SO MATERIALS & DESIGN LA English DT Article DE Additive manufacturing; Inconel 625; Residual stress; Neutron diffraction; Thermomechanical modeling ID STAINLESS-STEEL; MECHANICAL-PROPERTIES; TI-6AL-4V COMPONENTS; METAL-DEPOSITION; CONTOUR METHOD; TRANSFORMATION; TEMPERATURE; PARAMETERS; EVOLUTION; BEHAVIOR AB The rapid solidification and subsequent thermal cycles that material is subjected to during additive manufacturing (AM) of a component result in a buildup of residual stresses, which lead to part distortion, and negatively impact the component's mechanical properties. We present a method for using neutron diffraction to validate thermomechanical models developed to predict the residual stresses in Inconel 625 walls fabricated by laserbased directed energy deposition. Residual stress calculations from neutron diffraction measurements depend strongly on the determination of stress-free lattice spacings. After measurement of stressed lattice spacings in Inconel 625 walls, reference samples were obtained by extracting thin slices from the walls and cutting combtype slits into these slices. Reference lattice spacings were measured in these slices, as well as equivalent slices that were also subjected to stress-relieving heat treatment. These heat treatments changed the reference lattice spacings, and therefore affected residual strain measurements. Further, this study shows the importance of using location-dependent reference lattice spacing, as during AM, the thermal history, and therefore elemental composition and stress-free lattice spacing, vary with position. Residual stresses measured by neutron diffraction along the build direction using comb-type reference samples without heat treatment were in good agreement with thermomechanical modeling predictions. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Wang, Zhuqing; Beese, Allison M.] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA. [Denlinger, Erik; Michaleris, Panagiotis] Autodesk Inc, State Coll, PA 16803 USA. [Stoica, Alexandru D.; Ma, Dong] Oak Ridge Natl Lab, Neutron Sci Directorate, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. RP Beese, AM (reprint author), Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA. EM beese@matse.psu.edu RI Ma, Dong/G-5198-2011 OI Ma, Dong/0000-0003-3154-2454 FU National Science Foundation [CMMI-1402978]; Oak Ridge Associated Universities Ralph E. Powe Junior Faculty Enhancement Award; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX The authors gratefully acknowledge the financial support of the National Science Foundation through award number CMMI-1402978. 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. In addition, AMB acknowledges funding from the Oak Ridge Associated Universities Ralph E. Powe Junior Faculty Enhancement Award. The IN625 samples made by AM were fabricated at the Center for Innovative Materials Processing through Direct Digital Deposition (CIMP-3D). 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. We thank Matthew Frost and Harley Skorpenske of ORNL for their technical support at the VULCAN beamline. NR 44 TC 0 Z9 0 U1 38 U2 38 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0264-1275 EI 1873-4197 J9 MATER DESIGN JI Mater. Des. PD JAN 5 PY 2017 VL 113 BP 169 EP 177 DI 10.1016/j.matdes.2016.10.003 PG 9 WC Materials Science, Multidisciplinary SC Materials Science GA ED8TC UT WOS:000389142800020 ER PT J AU Bertoli, US Wolfer, AJ Matthews, MJ Delplanque, JPR Schoenung, JM AF Bertoli, Umberto Scipioni Wolfer, Alexander J. Matthews, Manyalibo J. Delplanque, Jean-Pierre R. Schoenung, Julie M. TI On the limitations of Volumetric Energy Density as a design parameter for Selective Laser Melting SO MATERIALS & DESIGN LA English DT Article DE 316L stainless steel; Powder-bed fusion; Selective Laser Melting; Energy density; Keyhole-mode laser melting ID POWDER-BED FUSION; STAINLESS-STEEL PARTS; MECHANICAL-PROPERTIES; SINGLE-TRACK; DENUDATION; QUALITY AB Energy density is often used as a metric to compare components manufactured with Selective Laser Melting (SLM) under different sets of deposition parameters (e.g., laser power, scan speed, layer thickness, etc.). We present a brief review of the current literature on additive manufacturing of 316L stainless steel (SS) related to input parameter scaling relations. From previously published work we identified a range of Volumetric Energy Density (VED) values that should lead to deposition of fully dense parts. In order to corroborate these data, we designed a series of experiments to investigate the reliability of VED as a design parameter by comparing single tracks of 316L SS deposited with variable deposition parameters. Our results show the suitability of VED as a design parameter to describe SLM to be limited to a narrow band of applicability, which is attributed to the inability of this parameter to capture the complex physics of the melt pool. Caution should be exercised when using VED as a design parameter for SLM. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Bertoli, Umberto Scipioni; Schoenung, Julie M.] Univ Calif Irvine, Dept Chem Engn & Mat Sci, Irvine, CA 92697 USA. [Wolfer, Alexander J.; Delplanque, Jean-Pierre R.] Univ Calif Davis, Dept Mech & Aerosp Engn, Davis, CA 95616 USA. [Matthews, Manyalibo J.] Lawrence Livermore Natl Lab, Div Mat Sci, 7000 East Ave, Livermore, CA 94550 USA. RP Schoenung, JM (reprint author), Univ Calif Irvine, Dept Chem Engn & Mat Sci, Irvine, CA 92697 USA. EM Julie.Schoenung@UCI.edu OI Delplanque, Jean-Pierre/0000-0003-1774-1641 FU Early Stage Innovations grant from NASA's Space Technology Research Grants Program; LLNL LDRD [15-ERD-037]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work is supported by an Early Stage Innovations grant from NASA's Space Technology Research Grants Program and by LLNL LDRD grant 15-ERD-037, and performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344. NR 31 TC 0 Z9 0 U1 38 U2 38 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0264-1275 EI 1873-4197 J9 MATER DESIGN JI Mater. Des. PD JAN 5 PY 2017 VL 113 BP 331 EP 340 DI 10.1016/j.matdes.2016.10.037 PG 10 WC Materials Science, Multidisciplinary SC Materials Science GA ED8TC UT WOS:000389142800039 ER PT J AU Gonis, A AF Gonis, A. TI Generalization of the variational principle and the Hohenberg and Kohn theorems for excited states of Fermion systems SO PHYSICS LETTERS A LA English DT Article DE Excited states; Density functional theory; Variational theorem; Hohenberg and Kohn theorems ID DENSITY-FUNCTIONAL THEORY; FRACTIONALLY OCCUPIED STATES; V-REPRESENTABILITY PROBLEM; POTENTIAL METHOD; SPIN-ORBITALS; ENSEMBLES; ENERGY; APPROXIMATION; FORMULATION; EXTENSION AB Through the entanglement of a collection of K non-interacting replicas of a system of N interacting Fermions, and making use of the properties of reduced density matrices the variational principle and the theorems of Hohenberg and Kohn are generalized to excited states. The generalization of the variational principle makes use of the natural orbitals of an N-particle density matrix describing the state of lowest energy of the entangled state. The extension of the theorems of Hohenberg and Kohn is based on the ground-state formulation of density functional theory but with a new interpretation of the concept of a ground state: It is the state of lowest energy of a system of KN Fermions that is described in terms of the excited states of the N-particle interacting system. This straightforward implementation of the line of reasoning of ground-state density functional theory to a new domain leads to a unique and logically valid extension of the theory to excited states that allows the systematic treatment of all states in the spectrum of the Hamiltonian of an interacting system. (C) 2016 Elsevier B.V. All rights reserved. C1 [Gonis, A.] Lawrence Livermore Natl Lab, Phys & Life Sci, POB 808,L-45, Livermore, CA 94551 USA. RP Gonis, A (reprint author), Lawrence Livermore Natl Lab, Phys & Life Sci, POB 808,L-45, Livermore, CA 94551 USA. EM gonis@comcast.net FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX I am grateful to X.-G. Zhang, G.M. Stocks, M. Dane, Patrice Turchi and D.M. Nicholson for many fruitful discussions. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 41 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0375-9601 EI 1873-2429 J9 PHYS LETT A JI Phys. Lett. A PD JAN 5 PY 2017 VL 381 IS 1 BP 48 EP 52 DI 10.1016/j.physleta.2016.08.041 PG 5 WC Physics, Multidisciplinary SC Physics GA ED8EB UT WOS:000389103700008 ER PT J AU Landa, A Soderlind, P AF Landa, A. Soderlind, P. TI First-principles phase stability at high temperatures and pressure in Nb90Zr10 alloy SO JOURNAL OF ALLOYS AND COMPOUNDS LA English DT Article DE Transition metals; Phase stability; Alloys; Phonons; Density-functional theory ID ZR-NB ALLOYS; ELASTIC-CONSTANTS; MELTING-POINT; ZERO-TEMPERATURE; ZIRCONIUM ALLOYS; BCC PHASE; NIOBIUM; METALS AB The phase stability of Nb90Zr10 alloy at high temperatures and compression is explored by means of first principles electronic-structure calculations. Utilizing the self-consistent ab initio lattice dynamics (SCAILD) approach in conjunction with density-functional theory, we show that pressure-induced mechanical instability of the body-centered cubic phase, which results in formation of a rhombohedral phase at around 50 GPa, will prevail significant heating. The body-centered cubic structure will recover before melting at similar to 1800 K. (C) 2016 Elsevier B.V. All rights reserved. C1 [Landa, A.; Soderlind, P.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Div Phys, Livermore, CA 94551 USA. RP Landa, A (reprint author), Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Div Phys, Livermore, CA 94551 USA. EM landa1@llnl.gov FU U.S. DOE by LLNL [DE-AC52-07NA27344] FX This work performed under the auspices of the U.S. DOE by LLNL under Contract DE-AC52-07NA27344. NR 30 TC 0 Z9 0 U1 20 U2 20 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0925-8388 EI 1873-4669 J9 J ALLOY COMPD JI J. Alloy. Compd. PD JAN 5 PY 2017 VL 690 BP 647 EP 651 DI 10.1016/j.jallcom.2016.08.134 PG 5 WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering GA DZ5KP UT WOS:000385901300085 ER PT J AU Carbon, S Dietze, H Lewis, SE Mungall, CJ Munoz-Torres, MC Basu, S Chisholm, RL Dodson, RJ Fey, P Thomas, PD Mi, H Muruganujan, A Huang, X Poudel, S Hu, JC Aleksander, SA McIntosh, BK Renfro, DP Siegele, DA Antonazzo, G Attrill, H Brown, NH Marygold, SJ McQuilton, P Ponting, L Millburn, GH Rey, AJ Stefancsik, R Tweedie, S Falls, K Schroeder, AJ Courtot, M Osumi-Sutherland, D Parkinson, H Roncaglia, P Lovering, RC Foulger, RE Huntley, RP Denny, P Campbell, NH Kramarz, B Patel, S Buxton, JL Umrao, Z Deng, AT Alrohaif, H Mitchell, K Ratnaraj, F Omer, W Rodriguez-Lopez, M Chibucos, MC Giglio, M Nadendla, S Duesbury, MJ Koch, M Meldal, BHM Melidoni, A Porras, P Orchard, S Shrivastava, A Chang, HY Finn, RD Fraser, M Mitchell, AL Nuka, G Potter, S Rawlings, ND Richardson, L Sangrador-Vegas, A Young, SY Blake, JA Christie, KR Dolan, ME Drabkin, HJ Hill, DP Ni, L Sitnikov, D Harris, MA Hayles, J Oliver, SG Rutherford, K Wood, V Bahler, J Lock, A De Pons, J Dwinell, M Shimoyama, M Laulederkind, S Hayman, GT Tutaj, M Wang, SJ D'Eustachio, P Matthews, L Balhoff, JP Balakrishnan, R Binkley, G Cherry, JM Costanzo, MC Engel, SR Miyasato, SR Nash, RS Simison, M Skrzypek, MS Weng, S Wong, ED Feuermann, M Gaudet, P Berardini, TZ Li, D Muller, B Reiser, L Huala, E Argasinska, J Arighi, C Auchincloss, A Axelsen, K Argoud-Puy, G Bateman, A Bely, B Blatter, MC Bonilla, C Bougueleret, L Boutet, E Breuza, L Bridge, A Britto, R Hye-A-Bye, H Casals, C Cibrian-Uhalte, E Coudert, E Cusin, I Duek-Roggli, P Estreicher, A Famiglietti, L Gane, P Garmiri, P Georghiou, G Gos, A Gruaz-Gumowski, N Hatton-Ellis, E Hinz, U Holmes, A Hulo, C Jungo, F Keller, G Laiho, K Lemercier, P Lieberherr, D MacDougall, A Magrane, M Martin, MJ Masson, P Natale, DA O'DonovanV, C Pedruzzi, I Pichler, K Poggioli, D Poux, S Rivoire, C Roechert, B Sawford, T Schneider, M Speretta, E Shypitsyna, A Stutz, A Sundaram, S Tognolli, M Wu, C Xenarios, I Yeh, LS Chan, J Gao, S Howe, K Kishore, R Lee, R Li, Y Lomax, J Muller, HM Raciti, D Van Auken, K Berriman, M Stein, L Kersey, P Sternberg, PW Howe, D Westerfield, M AF Carbon, S. Dietze, H. Lewis, S. E. Mungall, C. J. Munoz-Torres, M. C. Basu, S. Chisholm, R. L. Dodson, R. J. Fey, P. Thomas, P. D. Mi, H. Muruganujan, A. Huang, X. Poudel, S. Hu, J. C. Aleksander, S. A. McIntosh, B. K. Renfro, D. P. Siegele, D. A. Antonazzo, G. Attrill, H. Brown, N. H. Marygold, S. J. McQuilton, P. Ponting, L. Millburn, G. H. Rey, A. J. Stefancsik, R. Tweedie, S. Falls, K. Schroeder, A. J. Courtot, M. Osumi-Sutherland, D. Parkinson, H. Roncaglia, P. Lovering, R. C. Foulger, R. E. Huntley, R. P. Denny, P. Campbell, N. H. Kramarz, B. Patel, S. Buxton, J. L. Umrao, Z. Deng, A. T. Alrohaif, H. Mitchell, K. Ratnaraj, F. Omer, W. Rodriguez-Lopez, M. Chibucos, M. C. Giglio, M. Nadendla, S. Duesbury, M. J. Koch, M. Meldal, B. H. M. Melidoni, A. Porras, P. Orchard, S. Shrivastava, A. Chang, H. Y. Finn, R. D. Fraser, M. Mitchell, A. L. Nuka, G. Potter, S. Rawlings, N. D. Richardson, L. Sangrador-Vegas, A. Young, S. Y. Blake, J. A. Christie, K. R. Dolan, M. E. Drabkin, H. J. Hill, D. P. Ni, L. Sitnikov, D. Harris, M. A. Hayles, J. Oliver, S. G. Rutherford, K. Wood, V. Bahler, J. Lock, A. De Pons, J. Dwinell, M. Shimoyama, M. Laulederkind, S. Hayman, G. T. Tutaj, M. Wang, S. -J. D'Eustachio, P. Matthews, L. Balhoff, J. P. Balakrishnan, R. Binkley, G. Cherry, J. M. Costanzo, M. C. Engel, S. R. Miyasato, S. R. Nash, R. S. Simison, M. Skrzypek, M. S. Weng, S. Wong, E. D. Feuermann, M. Gaudet, P. Berardini, T. Z. Li, D. Muller, B. Reiser, L. Huala, E. Argasinska, J. Arighi, C. Auchincloss, A. Axelsen, K. Argoud-Puy, G. Bateman, A. Bely, B. Blatter, M. -C. Bonilla, C. Bougueleret, L. Boutet, E. Breuza, L. Bridge, A. Britto, R. Hye-A-Bye, H. Casals, C. Cibrian-Uhalte, E. Coudert, E. Cusin, I. Duek-Roggli, P. Estreicher, A. Famiglietti, L. Gane, P. Garmiri, P. Georghiou, G. Gos, A. Gruaz-Gumowski, N. Hatton-Ellis, E. Hinz, U. Holmes, A. Hulo, C. Jungo, F. Keller, G. Laiho, K. Lemercier, P. Lieberherr, D. MacDougall, A. Magrane, M. Martin, M. J. Masson, P. Natale, D. A. O'Donovan, C., V Pedruzzi, I. Pichler, K. Poggioli, D. Poux, S. Rivoire, C. Roechert, B. Sawford, T. Schneider, M. Speretta, E. Shypitsyna, A. Stutz, A. Sundaram, S. Tognolli, M. Wu, C. Xenarios, I. Yeh, L. -S. Chan, J. Gao, S. Howe, K. Kishore, R. Lee, R. Li, Y. Lomax, J. Muller, H. -M. Raciti, D. Van Auken, K. Berriman, M. Stein, L. Kersey, Paul Sternberg, P. W. Howe, D. Westerfield, M. CA Gene Ontology Consortium TI Expansion of the Gene Ontology knowledgebase and resources SO NUCLEIC ACIDS RESEARCH LA English DT Article ID ANNOTATIONS; ORTHOLOGS; DATABASE; COMPLEX; QUEST AB The Gene Ontology (GO) is a comprehensive resource of computable knowledge regarding the functions of genes and gene products. As such, it is extensively used by the biomedical research community for the analysis of -omics and related data. Our continued focus is on improving the quality and utility of the GO resources, and we welcome and encourage input from researchers in all areas of biology. In this update, we summarize the current contents of the GO knowledgebase, and present several new features and improvements that have been made to the ontology, the annotations and the tools. Among the highlights are 1) developments that facilitate access to, and application of, the GO knowledgebase, and 2) extensions to the resource as well as increasing support for descriptions of causal models of biological systems and network biology. To learn more, visit http://geneontology.org/. C1 [Carbon, S.; Dietze, H.; Lewis, S. E.; Mungall, C. J.; Munoz-Torres, M. C.] Lawrence Berkeley Natl Lab, Environm Genom & Syst Biol Div, Berkeley BioinformaticsOpen Source Projects BBOP, Berkeley, CA USA. [Basu, S.; Chisholm, R. L.; Dodson, R. J.; Fey, P.] Northwestern Univ, dictyBase, Chicago, IL 60611 USA. [Thomas, P. D.; Mi, H.; Muruganujan, A.; Huang, X.; Poudel, S.] Univ Southern Calif, Dept Prevent Med, Div Bioinformat, Los Angeles, CA 90089 USA. [Hu, J. C.; Aleksander, S. A.; McIntosh, B. K.; Renfro, D. P.; Siegele, D. A.] Texas A&M Univ, Dept Biol, EcoliWiki, College Stn, TX 77843 USA. [Carbon, S.; Thomas, P. D.; Mi, H.; Muruganujan, A.; Huang, X.; Poudel, S.; Hu, J. C.; Aleksander, S. A.; McIntosh, B. K.; Renfro, D. P.; Siegele, D. A.] Texas A&M Univ, Dept Biochem & Biophys, EcoliWiki, College Stn, TX 77843 USA. [Antonazzo, G.; Attrill, H.; Brown, N. H.; Marygold, S. J.; McQuilton, P.; Ponting, L.; Millburn, G. H.; Rey, A. J.; Stefancsik, R.; Tweedie, S.] Univ Cambridge, Dept Physiol Dev & Neurosci, FlyBase, Cambridge, England. [Falls, K.; Schroeder, A. J.] Harvard Univ, Biol Labs, FlyBase, Cambridge, MA 02138 USA. [Courtot, M.; Osumi-Sutherland, D.; Parkinson, H.; Roncaglia, P.] GO EMBL EBI, Hinxton, England. [Lovering, R. C.; Foulger, R. E.; Huntley, R. P.; Denny, P.; Campbell, N. H.; Kramarz, B.; Patel, S.; Buxton, J. L.; Umrao, Z.; Deng, A. T.; Alrohaif, H.; Mitchell, K.; Ratnaraj, F.; Omer, W.; Rodriguez-Lopez, M.] UCL, Ctr Cardiovasc Genet, London, England. [Chibucos, M. C.; Giglio, M.; Nadendla, S.] Univ Maryland, Sch Med, Inst Genome Sci, Baltimore, MD 21201 USA. [Duesbury, M. J.; Koch, M.; Meldal, B. H. M.; Melidoni, A.; Porras, P.; Orchard, S.; Shrivastava, A.] EMBL EBI, IntAct Complex Portal, Hinxton, England. [Chang, H. Y.; Finn, R. D.; Fraser, M.; Mitchell, A. L.; Nuka, G.; Potter, S.; Rawlings, N. D.; Richardson, L.; Sangrador-Vegas, A.; Young, S. Y.] EMBL EBI, InterPro, Hinxton, England. [Blake, J. A.; Christie, K. R.; Dolan, M. E.; Drabkin, H. J.; Hill, D. P.; Ni, L.; Sitnikov, D.] Jackson Lab, MGI, 600 Main St, Bar Harbor, ME 04609 USA. [Harris, M. A.; Hayles, J.; Oliver, S. G.; Rutherford, K.; Wood, V.] Univ Cambridge, PomBase, Cambridge, England. [Bahler, J.; Lock, A.] UCL, PomBase, London, England. [De Pons, J.; Dwinell, M.; Shimoyama, M.; Laulederkind, S.; Hayman, G. T.; Tutaj, M.; Wang, S. -J.] Med Coll Wisconsin, RGD, Milwaukee, WI 53226 USA. [D'Eustachio, P.; Matthews, L.] NYU Sch Med, Dept Biochem & Mol Pharmacol, Reactome, New York, NY USA. [Balhoff, J. P.] RTI Int, Res Triangle Pk, NC USA. [Sangrador-Vegas, A.; Balakrishnan, R.; Binkley, G.; Cherry, J. M.; Costanzo, M. C.; Engel, S. R.; Miyasato, S. R.; Nash, R. S.; Simison, M.; Skrzypek, M. S.; Weng, S.; Wong, E. D.] Stanford Univ, Dept Genet, SGD, Stanford, CA 94305 USA. [Feuermann, M.; Gaudet, P.] SIB Swiss Inst Bioinformat, Geneva, Switzerland. [Berardini, T. Z.; Li, D.; Muller, B.; Reiser, L.; Huala, E.] Phoenix Bioinformat, TAIR, Redwood City, CA USA. [Argasinska, J.; Arighi, C.; Auchincloss, A.; Axelsen, K.; Argoud-Puy, G.; Bateman, A.; Bely, B.; Blatter, M. -C.; Bonilla, C.; Bougueleret, L.; Boutet, E.; Breuza, L.; Bridge, A.; Britto, R.; Hye-A-Bye, H.; Casals, C.; Cibrian-Uhalte, E.; Coudert, E.; Cusin, I.; Duek-Roggli, P.; Estreicher, A.; Famiglietti, L.; Gane, P.; Garmiri, P.; Georghiou, G.; Gos, A.; Gruaz-Gumowski, N.; Hatton-Ellis, E.; Hinz, U.; Holmes, A.; Hulo, C.; Jungo, F.; Keller, G.; Laiho, K.; Lemercier, P.; Lieberherr, D.; MacDougall, A.; Magrane, M.; Martin, M. J.; Masson, P.; Natale, D. A.; O'Donovan, C., V; Pedruzzi, I.; Pichler, K.; Poggioli, D.; Poux, S.; Rivoire, C.; Roechert, B.; Sawford, T.; Schneider, M.; Speretta, E.; Shypitsyna, A.; Stutz, A.; Sundaram, S.; Tognolli, M.; Wu, C.; Xenarios, I.; Yeh, L. -S.] UniProt EMBL EBI, Hinxton, England. [Argasinska, J.; Arighi, C.; Auchincloss, A.; Axelsen, K.; Argoud-Puy, G.; Bateman, A.; Bely, B.; Blatter, M. -C.; Bonilla, C.; Bougueleret, L.; Boutet, E.; Breuza, L.; Bridge, A.; Britto, R.; Hye-A-Bye, H.; Casals, C.; Cibrian-Uhalte, E.; Coudert, E.; Cusin, I.; Duek-Roggli, P.; Estreicher, A.; Famiglietti, L.; Gane, P.; Garmiri, P.; Georghiou, G.; Gos, A.; Gruaz-Gumowski, N.; Hatton-Ellis, E.; Hinz, U.; Holmes, A.; Hulo, C.; Jungo, F.; Keller, G.; Laiho, K.; Lemercier, P.; Lieberherr, D.; MacDougall, A.; Magrane, M.; Martin, M. J.; Masson, P.; Natale, D. A.; O'Donovan, C., V; Pedruzzi, I.; Pichler, K.; Poggioli, D.; Poux, S.; Rivoire, C.; Roechert, B.; Sawford, T.; Schneider, M.; Speretta, E.; Shypitsyna, A.; Stutz, A.; Sundaram, S.; Tognolli, M.; Wu, C.; Xenarios, I.; Yeh, L. -S.] SIB Swiss Inst Bioinformat SIB, Geneva, Switzerland. [Argasinska, J.; Arighi, C.; Auchincloss, A.; Axelsen, K.; Argoud-Puy, G.; Bateman, A.; Bely, B.; Blatter, M. -C.; Bonilla, C.; Bougueleret, L.; Boutet, E.; Breuza, L.; Bridge, A.; Britto, R.; Hye-A-Bye, H.; Casals, C.; Cibrian-Uhalte, E.; Coudert, E.; Cusin, I.; Duek-Roggli, P.; Estreicher, A.; Famiglietti, L.; Gane, P.; Garmiri, P.; Georghiou, G.; Gos, A.; Gruaz-Gumowski, N.; Hatton-Ellis, E.; Hinz, U.; Holmes, A.; Hulo, C.; Jungo, F.; Keller, G.; Laiho, K.; Lemercier, P.; Lieberherr, D.; MacDougall, A.; Magrane, M.; Martin, M. J.; Masson, P.; Natale, D. A.; O'Donovan, C., V; Pedruzzi, I.; Pichler, K.; Poggioli, D.; Poux, S.; Rivoire, C.; Roechert, B.; Sawford, T.; Schneider, M.; Speretta, E.; Shypitsyna, A.; Stutz, A.; Sundaram, S.; Tognolli, M.; Wu, C.; Xenarios, I.; Yeh, L. -S.] Prot Informat Resource, Washington, DC USA. [Argasinska, J.; Arighi, C.; Auchincloss, A.; Axelsen, K.; Argoud-Puy, G.; Bateman, A.; Bely, B.; Blatter, M. -C.; Bonilla, C.; Bougueleret, L.; Boutet, E.; Breuza, L.; Bridge, A.; Britto, R.; Hye-A-Bye, H.; Casals, C.; Cibrian-Uhalte, E.; Coudert, E.; Cusin, I.; Duek-Roggli, P.; Estreicher, A.; Famiglietti, L.; Gane, P.; Garmiri, P.; Georghiou, G.; Gos, A.; Gruaz-Gumowski, N.; Hatton-Ellis, E.; Hinz, U.; Holmes, A.; Hulo, C.; Jungo, F.; Keller, G.; Laiho, K.; Lemercier, P.; Lieberherr, D.; MacDougall, A.; Magrane, M.; Martin, M. J.; Masson, P.; Natale, D. A.; O'Donovan, C., V; Pedruzzi, I.; Pichler, K.; Poggioli, D.; Poux, S.; Rivoire, C.; Roechert, B.; Sawford, T.; Schneider, M.; Speretta, E.; Shypitsyna, A.; Stutz, A.; Sundaram, S.; Tognolli, M.; Wu, C.; Xenarios, I.; Yeh, L. -S.] Prot Informat Resource, Newark, DE USA. [Chan, J.; Gao, S.; Howe, K.; Kishore, R.; Lee, R.; Li, Y.; Lomax, J.; Muller, H. -M.; Raciti, D.; Van Auken, K.; Berriman, M.; Stein, L.; Kersey, Paul; Sternberg, P. W.] CALTECH, WormBase, Pasadena, CA 91125 USA. [Chan, J.; Gao, S.; Howe, K.; Kishore, R.; Lee, R.; Li, Y.; Lomax, J.; Muller, H. -M.; Raciti, D.; Van Auken, K.; Berriman, M.; Stein, L.; Kersey, Paul; Sternberg, P. W.] Wellcome Trust Sanger Inst, Hinxton, England. [Chan, J.; Gao, S.; Howe, K.; Kishore, R.; Lee, R.; Li, Y.; Lomax, J.; Muller, H. -M.; Raciti, D.; Van Auken, K.; Berriman, M.; Stein, L.; Kersey, Paul; Sternberg, P. W.] Ontario Inst Canc Res, Toronto, ON, Canada. [Howe, D.; Westerfield, M.] Univ Oregon, ZFIN, Eugene, OR 97403 USA. RP Thomas, PD (reprint author), Univ Southern Calif, Dept Prevent Med, Div Bioinformat, Los Angeles, CA 90089 USA. EM pdthomas@usc.edu OI Balhoff, James/0000-0002-8688-6599; Chibucos, Marcus/0000-0001-9586-0780 FU National Institutes of Health/National Human Genome Research Institute [HG002273] FX National Institutes of Health/National Human Genome Research Institute [HG002273] awarded to the PI group formed by (alphabetically) Judith A. Blake, J. Michael Cherry, Suzanna E. Lewis, Paul W. Sternberg and Paul D. Thomas, as well as additional funding awarded to each participating institution. For more details please visit: http://geneontology.org/page/go-consortium-contributors-list. Funding for open access charge: National Institutes of Health/National Human Genome Research Institute [HG002273]. NR 21 TC 0 Z9 0 U1 0 U2 0 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN 4 PY 2017 VL 45 IS D1 BP D331 EP D338 DI 10.1093/nar/gkw1108 PG 8 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO3DQ UT WOS:000396575500049 ER PT J AU Chen, IMA Markowitz, VM Chu, K Palaniappan, K Szeto, E Pillay, M Ratner, A Huang, JH Andersen, E Huntemann, M Varghese, N Hadjithomas, M Tennessen, K Nielsen, T Ivanova, NN Kyrpides, NC AF Chen, I-Min A. Markowitz, Victor M. Chu, Ken Palaniappan, Krishna Szeto, Ernest Pillay, Manoj Ratner, Anna Huang, Jinghua Andersen, Evan Huntemann, Marcel Varghese, Neha Hadjithomas, Michalis Tennessen, Kristin Nielsen, Torben Ivanova, Natalia N. Kyrpides, Nikos C. TI IMG/M: integrated genome and metagenome comparative data analysis system SO NUCLEIC ACIDS RESEARCH LA English DT Article ID ANNOTATION; GENE; RECOGNITION AB The Integrated Microbial Genomes with Microbiome Samples (IMG/M: https://img.jgi.doe.gov/m/) system contains annotated DNA and RNA sequence data of (i) archaeal, bacterial, eukaryotic and viral genomes from cultured organisms, (ii) single cell genomes (SCG) and genomes from metagenomes (GFM) from uncultured archaea, bacteria and viruses and (iii) metagenomes from environmental, host associated and engineered microbiome samples. Sequence data are generated by DOE's Joint Genome Institute (JGI), submitted by individual scientists, or collected from public sequence data archives. Structural and functional annotation is carried out by JGI's genome and metagenome annotation pipelines. A variety of analytical and visualization tools provide support for examining and comparing IMG/M's datasets. IMG/M allows open access interactive analysis of publicly available datasets, while manual curation, submission and access to private datasets and computationally intensive workspace-based analysis require login/password access to its expert review(ER) companion system (IMG/M ER: https://img.jgi.doe.gov/mer/). Since the last report published in the 2014 NAR Database Issue, IMG/M's dataset content has tripled in terms of number of datasets and overall protein coding genes, while its analysis tools have been extended to cope with the rapid growth in the number and size of datasets handled by the system. C1 [Chen, I-Min A.; Markowitz, Victor M.; Chu, Ken; Palaniappan, Krishna; Szeto, Ernest; Pillay, Manoj; Ratner, Anna; Huang, Jinghua; Andersen, Evan] Lawrence Berkeley Natl Lab, Dept Computat Sci, Biosci Comp Grp, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Huntemann, Marcel; Varghese, Neha; Hadjithomas, Michalis; Tennessen, Kristin; Nielsen, Torben; Ivanova, Natalia N.; Kyrpides, Nikos C.] Dept Energy Joint Genome Inst, Microbial Genome & Metagenome Program, 2800 Mitchell Dr, Walnut Creek, CA 94598 USA. RP Chen, IMA (reprint author), Lawrence Berkeley Natl Lab, Dept Computat Sci, Biosci Comp Grp, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM IMAChen@lbl.gov; nckyrpides@lbl.gov FU US Department of Energy [DE-AC02-05CH11231]; National Energy Research Scientific Computing Center-Office of Science of the US Department of Energy; US National Institutes of Health Data Analysis and Coordination Center [U01-HG004866]; Joint Genome Institute; Lawrence Berkeley National Laboratory FX Director, Office of Science, Office of Biological and Environmental Research, Life Sciences Division, US Department of Energy [DE-AC02-05CH11231]; National Energy Research Scientific Computing Center, which is supported by the Office of Science of the US Department of Energy [DE-AC02-05CH11231]; US National Institutes of Health Data Analysis and Coordination Center [U01-HG004866 to IMG/M-HMP]. Funding for open access charge: Joint Genome Institute and Lawrence Berkeley National Laboratory. NR 40 TC 0 Z9 0 U1 1 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN 4 PY 2017 VL 45 IS D1 BP D507 EP D516 DI 10.1093/nar/gkw929 PG 10 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO3DQ UT WOS:000396575500072 PM 27738135 ER PT J AU Hadjithomas, M Chen, IMA Chu, K Huang, J Ratner, A Palaniappan, K Andersen, E Markowitz, V Kyrpides, NC Ivanova, NN AF Hadjithomas, Michalis Chen, I-Min A. Chu, Ken Huang, Jinghua Ratner, Anna Palaniappan, Krishna Andersen, Evan Markowitz, Victor Kyrpides, Nikos C. Ivanova, Natalia N. TI IMG-ABC: new features for bacterial secondary metabolism analysis and targeted biosynthetic gene cluster discovery in thousands of microbial genomes SO NUCLEIC ACIDS RESEARCH LA English DT Article ID PSEUDOMONAS-FLUORESCENS; 2,4-DIACETYLPHLOROGLUCINOL; DATABASE AB Secondary metabolites produced by microbes have diverse biological functions, which makes them a great potential source of biotechnologically relevant compounds with antimicrobial, anti-cancer and other activities. The proteins needed to synthesize these natural products are often encoded by clusters of co-located genes called biosynthetic gene clusters (BCs). In order to advance the exploration of microbial secondary metabolism, we developed the largest publically available database of experimentally verified and predicted BCs, the Integrated Microbial Genomes Atlas of Biosynthetic gene Clusters (IMG-ABC) (https://img.jgi.doe.gov/abc/). Here, we describe an update of IMG-ABC, which includes ClusterScout, a tool for targeted identification of custom biosynthetic gene clusters across 40 000 isolate microbial genomes, and a new search capability to query more than 700 000 BCs from isolate genomes for clusters with similar Pfam composition. Additional features enable fast exploration and analysis of BCs through two new interactive visualization features, a BC function heatmap and a BC similarity network graph. These new tools and features add to the value of IMG-ABC's vast body of BC data, facilitating their in-depth analysis and accelerating secondary metabolite discovery. C1 [Hadjithomas, Michalis; Kyrpides, Nikos C.; Ivanova, Natalia N.] Joint Genome Inst, Microbial Genome & Metagenome Program, Dept Energy, Walnut Creek, CA 94598 USA. [Chen, I-Min A.; Chu, Ken; Huang, Jinghua; Ratner, Anna; Palaniappan, Krishna; Andersen, Evan; Markowitz, Victor] Lawrence Berkeley Natl Lab, Computat Res Div, Biosci Comp, Berkeley, CA 94720 USA. RP Hadjithomas, M; Ivanova, NN (reprint author), Joint Genome Inst, Microbial Genome & Metagenome Program, Dept Energy, Walnut Creek, CA 94598 USA. EM michalis@lbl.gov; nnivanova@lbl.gov FU Office of Science, Office of Biological and Environmental Research, Life Sciences Division, U.S. Department of Energy [DE- AC02-05CH11231]; National Energy Research Scientific Computing Center-Office of Science of the U. S. Department of Energy [DE-AC02-05CH11231]; University of California FX The Director, Office of Science, Office of Biological and Environmental Research, Life Sciences Division, U.S. Department of Energy [DE- AC02-05CH11231]; National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U. S. Department of Energy [DE-AC02-05CH11231]. Funding for open access charge: University of California. NR 25 TC 1 Z9 1 U1 1 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN 4 PY 2017 VL 45 IS D1 BP D560 EP D565 DI 10.1093/nar/gkw1103 PG 6 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO3DQ UT WOS:000396575500079 PM 27903896 ER PT J AU Kohler, S Vasilevsky, NA Engelstad, M Foster, E McMurry, J Ayme, S Baynam, G Bello, SM Boerkoel, CF Boycott, KM Brudno, M Buske, OJ Chinnery, PF Cipriani, V Connell, LE Dawkins, HJS DeMare, LE Devereau, AD de Vries, BBA Firth, HV Freson, K Greene, D Hamosh, A Helbig, I Hum, C Jahn, JA James, R Krause, R Laulederkind, SJF Lochmuller, H Lyon, GJ Ogishima, S Olry, A Ouwehand, WH Pontikos, N Rath, A Schaefer, F Scott, RH Segal, M Sergouniotis, PI Sever, R Smith, CL Straub, V Thompson, R Turner, C Turro, E Veltman, MWM Vulliamy, T Yu, J von Ziegenweidt, J Zankl, A Zuchner, S Zemojtel, T Jacobsen, JOB Groza, T Smedley, D Mungall, CJ Haendel, M Robinson, PN AF Koehler, Sebastian Vasilevsky, Nicole A. Engelstad, Mark Foster, Erin McMurry, Julie Ayme, Segolene Baynam, Gareth Bello, Susan M. Boerkoel, Cornelius F. Boycott, Kym M. Brudno, Michael Buske, Orion J. Chinnery, Patrick F. Cipriani, Valentina Connell, Laureen E. Dawkins, Hugh J. S. DeMare, Laura E. Devereau, Andrew D. de Vries, Bert B. A. Firth, Helen V. Freson, Kathleen Greene, Daniel Hamosh, Ada Helbig, Ingo Hum, Courtney Jahn, Johaenna A. James, Roger Krause, Roland Laulederkind, Stanley J. F. Lochmuller, Hanns Lyon, Gholson J. Ogishima, Soichi Olry, Annie Ouwehand, Willem H. Pontikos, Nikolas Rath, Ana Schaefer, Franz Scott, Richard H. Segal, Michael Sergouniotis, Panagiotis I. Sever, Richard Smith, Cynthia L. Straub, Volker Thompson, Rachel Turner, Catherine Turro, Ernest Veltman, Marijcke W. M. Vulliamy, Tom Yu, Jing von Ziegenweidt, Julie Zankl, Andreas Zuchner, Stephan Zemojtel, Tomasz Jacobsen, Julius O. B. Groza, Tudor Smedley, Damian Mungall, Christopher J. Haendel, Melissa Robinson, Peter N. TI The Human Phenotype Ontology in 2017 SO NUCLEIC ACIDS RESEARCH LA English DT Article ID DISEASE-GENE-DISCOVERY; GENOME-WIDE ASSOCIATION; RARE-DISEASE; DEVELOPMENTAL DISORDERS; PLATELET DISORDERS; MODEL ORGANISM; EPILEPTIC ENCEPHALOPATHY; VARIANT PRIORITIZATION; MATCHMAKER EXCHANGE; CANDIDATE GENES AB Deep phenotyping has been defined as the precise and comprehensive analysis of phenotypic abnormalities in which the individual components of the phenotype are observed and described. The three components of the Human Phenotype Ontology (HPO; www.human-phenotype-ontology.org) project are the phenotype vocabulary, disease-phenotype annotations and the algorithms that operate on these. These components are being used for computational deep phenotyping and precision medicine as well as integration of clinical data into translational research. The HPO is being increasingly adopted as a standard for phenotypic abnormalities by diverse groups such as international rare disease organizations, registries, clinical labs, biomedical resources, and clinical software tools and will thereby contribute toward nascent efforts at global data exchange for identifying disease etiologies. This update article reviews the progress of the HPO project since the debut Nucleic Acids Research database article in 2014, including specific areas of expansion such as common (complex) disease, new algorithms for phenotype driven genomic discovery and diagnostics, integration of cross-species mapping efforts with the Mammalian Phenotype Ontology, an improved quality control pipeline, and the addition of patient-friendly terminology. C1 [Koehler, Sebastian; Zemojtel, Tomasz] Charite, Inst Med Genet & Human Genet, Augustenburger Pl 1, D-13353 Berlin, Germany. [Vasilevsky, Nicole A.; Engelstad, Mark; Foster, Erin; McMurry, Julie; Haendel, Melissa] Oregon Hlth & Sci Univ, Library & Dept Med Informat & Clin Epidemiol, Portland, OR 97239 USA. [Ayme, Segolene] CNRS, Inst Cerveau & Moelle Epiniere ICM, UMR 7225,Inserm U1127,UPMC P6 UMR S 1127, Hop La Pitie Salpetriere, 47 Bd Hop, F-75013 Paris, France. [Baynam, Gareth] Govt Western Australia, King Edward Mem Hosp Dept Hlth, Western Australian Register Dev Anomalies & Genet, Perth, WA 6008, Australia. [Baynam, Gareth] Univ Western Australia, Sch Paediat & Child Hlth, Perth, WA 6008, Australia. [Bello, Susan M.; Smith, Cynthia L.] Jackson Lab, 600 Main St, Bar Harbor, ME 04609 USA. [Boerkoel, Cornelius F.] Sanford Hlth, Imagenet Res, POB 5039,Route 5001, Sioux Falls, SD 57117 USA. [Boycott, Kym M.] Univ Ottawa, Childrens Hosp Eastern Ontario Res Inst, Ottawa, ON, Canada. [Brudno, Michael; Buske, Orion J.] Univ Toronto, Dept Comp Sci, Toronto, ON M5S 2E4, Canada. [Brudno, Michael; Buske, Orion J.] Hosp Sick Children, Ctr Computat Med, Toronto, ON M5G 1L7, Canada. [Chinnery, Patrick F.] Univ Cambridge, Sch Clin Med, Dept Clin Neurosci, Cambridge CB2 0QQ, England. [Chinnery, Patrick F.; James, Roger; Veltman, Marijcke W. M.] NIHR Rare Dis Translat Res Collaborat, Cambridge Biomed Campus, Cambridge CB2 0QQ, England. [Cipriani, Valentina; Pontikos, Nikolas] UCL Inst Ophthalmol, Dept Ocular Biol & Therapeut, 11-43 Bath St, London EC1V 9EL, England. [Cipriani, Valentina; Pontikos, Nikolas] UCL, UCL Genet Inst, London WC1E 6BT, England. [Connell, Laureen E.; DeMare, Laura E.; Sever, Richard] Cold Spring Harbor Lab Press, Cold Spring Harbor, NY USA. [Dawkins, Hugh J. S.] Hlth Dept Western Australia, Off Populat Hlth Genom, Publ Hlth Div, 189 Royal St, Perth, WA 6004, Australia. [Devereau, Andrew D.; Scott, Richard H.; Jacobsen, Julius O. B.; Smedley, Damian] Queen Mary Univ London, Genom England, Dawson Hall,Charterhouse Sq, London EC1M 6BQ, England. [de Vries, Bert B. A.] Radboud Univ Nijmegen, Univ Med Ctr, Dept Human Genet, Nijmegen, Netherlands. [Firth, Helen V.] Wellcome Trust Sanger Inst, Wellcome Genome Campus, Cambridge CB10 1SA, England. [Freson, Kathleen] Univ Leuven, Ctr Mol & Vasc Biol, Dept Cardiovasc Sci, Leuven, Belgium. [Greene, Daniel; Ouwehand, Willem H.; Turro, Ernest; von Ziegenweidt, Julie] Univ Cambridge, Dept Haematol, NHS Blood & Transplant Ctr, Long Rd, Cambridge CB2 0PT, England. [Greene, Daniel; James, Roger; Turro, Ernest] Cambridge Inst Publ Hlth, Med Res Council Biostat Unit, Cambridge Biomed Campus, Cambridge, England. [Hamosh, Ada] Johns Hopkins Univ, Sch Med, Dept Pediat, McKusick Nathans Inst Genet Med, Baltimore, MD 21205 USA. [Helbig, Ingo] Childrens Hosp Philadelphia, Div Neurol, 3501 Civ Ctr Blvd, Philadelphia, PA 19104 USA. [Helbig, Ingo; Jahn, Johaenna A.] Univ Med Ctr Schleswig Holstein, Dept Neuropediat, Kiel, Germany. [Hum, Courtney] Hosp Sick Children, Ctr Computat Med, Toronto, ON M5G 1H3, Canada. [Krause, Roland] Univ Luxembourg, LuxembourgCtr Syst Biomed, Ave Hauts Fourneaux, L-4362 Luxembourg, Luxembourg. [Laulederkind, Stanley J. F.] Med Coll Wisconsin, Human & Mol Genet Ctr, Milwaukee, WI 53226 USA. [Lochmuller, Hanns; Straub, Volker; Thompson, Rachel; Turner, Catherine] Univ Newcastle, Inst Med Genet, MRC Ctr Neuromuscular Dis, John Walton Muscular Dystrophy Res Ctr, Newcastle Upon Tyne, Tyne & Wear, England. [Lyon, Gholson J.] Cold Spring Harbor Lab, Stanley Inst Cognit Genom, New York, NY 11797 USA. [Ogishima, Soichi] Tohoku Univ, Tohoku Med Megabank Org, Dept Bioclin Informat, Aoba Ku, Tohoku Med Megabank Org Bldg 7F Room 741,736,Seir, Sendai, Miyagi 9808573, Japan. [Olry, Annie; Rath, Ana] Orphanet INSERM, US14, Plateforme Malad Rares, 96 Rue Didot, F-75014 Paris, France. [Schaefer, Franz] Ctr Pediat & Adolescent Med, Div Pediat Nephrol, D-69120 Heidelberg, Germany. [Schaefer, Franz] Ctr Pediat & Adolescent Med, KFH Childrens Kidney Ctr, D-69120 Heidelberg, Germany. [Segal, Michael] SimulConsult Inc, 27 Crafts Rd, Chestnut Hill, MA 02467 USA. [Sergouniotis, Panagiotis I.] Manchester Royal Eye Hosp, Manchester M13 9WL, Lancs, England. [Sergouniotis, Panagiotis I.] Univ Manchester, Manchester M13 9WL, Lancs, England. [Vulliamy, Tom] Queen Mary Univ London, Barts & London Sch Med & Dent, Blizard Inst, London E1 2AT, England. [Yu, Jing] Univ Oxford, John Radcliffe Hosp, Nuffield Dept Clin Neurosci, Level 6,West Wing, Oxford OX3 9DU, England. [Zankl, Andreas] Univ Sydney, Sydney Med Sch, Discipline Genet Med, Sydney, NSW, Australia. [Zankl, Andreas] Sydney Childrens Hosp Network, Acad Dept Med Genet, Westmead, NSW, Australia. [Zuchner, Stephan] Univ Miami, JD McDonald Dept Human Genet, Miami, FL 33136 USA. [Zuchner, Stephan] Univ Miami, Hussman Inst Human Gen, Miami, FL 33136 USA. [Groza, Tudor] Garvan Inst Med Res, Sydney, NSW 2010, Australia. [Groza, Tudor] UNSW Australia, Fac Med, St Vincents Clin Sch, Sydney, NSW, Australia. [Mungall, Christopher J.] Lawrence Berkeley Natl Lab, Environm Genom & Syst Biol Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Robinson, Peter N.] Jackson Lab Genom Med, 10 Discovery Dr, Farmington, CT 06032 USA. [Robinson, Peter N.] Univ Connecticut, Inst Syst Genom, Farmington, CT 06032 USA. RP Kohler, S (reprint author), Charite, Inst Med Genet & Human Genet, Augustenburger Pl 1, D-13353 Berlin, Germany.; Robinson, PN (reprint author), Jackson Lab Genom Med, 10 Discovery Dr, Farmington, CT 06032 USA.; Robinson, PN (reprint author), Univ Connecticut, Inst Syst Genom, Farmington, CT 06032 USA. EM dr.sebastian.koehler@gmail.com; peter.robinson@jax.org RI Cipriani, Valentina/A-8549-2012; OI Cipriani, Valentina/0000-0002-0839-9955; McMurry, Julie/0000-0002-9353-5498; Vasilevsky, Nicole/0000-0001-5208-3432 FU National Institutes of Health (NIH) Monarch Initiative [5R24OD011883]; U.S. Department of Energy [DE-AC02-05CH11231]; Bundesministerium fur Bildung und Forschung (BMBF) [0313911]; Raine Clinician Research Fellowship; European Union Seventh Framework Programme [FP7/2007-2013]; RD-Connect [305444]; National Institute for Health Research Biomedical Research Centre at Moorfields Eye Hospital National Health Service Foundation Trust; UCL Institute of Ophthalmology; German Research Foundation [HE5415/3-1, HE5415/5-1, HE5415/6-1]; EuroEPINOMICS framework of the European Science Foundation; German Ministry for Education and Research [01DH12033]; National Library of Medicine [R44LM011585-02]; Dutch Organisation for Health Research and Development [912-12-109]; NIH [R24OD011883]; E-RARE 2015 program, Hipbi-RD; Stanley Institute for Cognitive Genomics at Cold Spring Harbor Laboratory; EURenOmics [2012-305608]; NeurOmics [2012-305121] FX National Institutes of Health (NIH) Monarch Initiative [NIH OD #5R24OD011883]; E-RARE 2015 program, Hipbi-RD (harmonizing phenomics information for a better interoperability in the RD field); Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under [DE-AC02-05CH11231]; Bundesministerium fur Bildung und Forschung (BMBF) [0313911]; Raine Clinician Research Fellowship (to G.B.); Stanley Institute for Cognitive Genomics at Cold Spring Harbor Laboratory (CSHL to G.J.L.); European Union Seventh Framework Programme [FP7/2007-2013] supported RD-Connect [305444], EURenOmics [2012-305608] and NeurOmics [2012-305121]; Fight for Sight and Retinitis Pigmentosa Fighting Blindness (to N.P.); National Institute for Health Research Biomedical Research Centre at Moorfields Eye Hospital National Health Service Foundation Trust and UCL Institute of Ophthalmology (UK) (to V.C.); University of Kiel, by a grant from the German Research Foundation [HE5415/3-1 to I.H.] within the EuroEPINOMICS framework of the European Science Foundation and grants of the German Research Foundation [DFG, HE5415/5-1, HE5415/6-1], German Ministry for Education and Research [01DH12033, MAR 10/012] and by the German chapter of the International League against Epilepsy (DGfE); International League Against Epilepsy (ILAE to I.H.) within the Epilepsiome initiative of the ILAE Genetics Commission (www.channelopathist.net); National Library of Medicine [R44 LM011585-02 to M.S.]. BBAdV is funded by the Dutch Organisation for Health Research and Development (ZON-MW grants 912-12-109). Funding for open access charge: NIH [R24OD011883]. NR 103 TC 2 Z9 2 U1 1 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN 4 PY 2017 VL 45 IS D1 BP D865 EP D876 DI 10.1093/nar/gkw1039 PG 12 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO3DQ UT WOS:000396575500121 PM 27899602 ER PT J AU Lizio, M Harshbarger, J Abugessaisa, I Noguchi, S Kondo, A Severin, J Mungall, C Arenillas, D Mathelier, A Medvedeva, YA Lennartsson, A Drablos, F Ramilowski, JA Rackham, O Gough, J Andersson, R Sandelin, A Ienasescu, H Ono, H Bono, H Hayashizaki, Y Carninci, P Forrest, ARR Kasukawa, T Kawaji, H AF Lizio, Marina Harshbarger, Jayson Abugessaisa, Imad Noguchi, Shuei Kondo, Atsushi Severin, Jessica Mungall, Chris Arenillas, David Mathelier, Anthony Medvedeva, Yulia A. Lennartsson, Andreas Drablos, Finn Ramilowski, Jordan A. Rackham, Owen Gough, Julian Andersson, Robin Sandelin, Albin Ienasescu, Hans Ono, Hiromasa Bono, Hidemasa Hayashizaki, Yoshihide Carninci, Piero Forrest, Alistair R. R. Kasukawa, Takeya Kawaji, Hideya TI Update of the FANTOM web resource: high resolution transcriptome of diverse cell types in mammals SO NUCLEIC ACIDS RESEARCH LA English DT Article ID UCSC GENOME BROWSER; FUNCTIONAL ANNOTATION; EXPRESSION ATLAS; DATABASE 2016; VISUALIZATION; ENHANCERS; NETWORK AB Upon the first publication of the fifth iteration of the Functional Annotation of Mammalian Genomes collaborative project, FANTOM5, we gathered a series of primary data and database systems into the FANTOM web resource (http://fantom.gsc.riken.jp) to facilitate researchers to explore transcriptional regulation and cellular states. In the course of the collaboration, primary data and analysis results have been expanded, and functionalities of the database systems enhanced. We believe that our data and web systems are invaluable resources, and we think the scientific community will benefit for this recent update to deepen their understanding of mammalian cellular organization. We introduce the contents of FANTOM5 here, report recent updates in the web resource and provide future perspectives. C1 [Lizio, Marina; Harshbarger, Jayson; Abugessaisa, Imad; Noguchi, Shuei; Kondo, Atsushi; Severin, Jessica; Ramilowski, Jordan A.; Carninci, Piero; Kasukawa, Takeya; Kawaji, Hideya] RIKEN, Ctr Life Sci Technol, DGT, Tsurumi Ku, 1-7-22 Suehiro Cho, Yokohama, Kanagawa 2300045, Japan. [Mungall, Chris] Lawrence Berkeley Natl Lab, Genom Div, 84R01 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Arenillas, David] Univ British Columbia, BC Childrens Hosp Res, Ctr Mol Med & Therapeut, Dept Med Genet, 950 W 28th Ave, Vancouver, BC V5Z 4H4, Canada. [Mathelier, Anthony] Univ Oslo, Ctr Mol Med Norway NCMM, Nord EMBL Partnership, N-0318 Oslo, Norway. [Mathelier, Anthony] Oslo Univ Hosp, Inst Canc Res, Dept Canc Genet, N-0372 Oslo, Norway. [Medvedeva, Yulia A.] Russian Acad Sci, Biotechnol Res Ctr, Inst Bioengn, Leninsky Prospect 33,Build 2, Moscow 119071, Russia. [Medvedeva, Yulia A.] Russian Acad Sci, Vavilov Inst Gen Genet, Gubkina Str 3, Moscow 119991, Russia. [Lennartsson, Andreas] Karolinska Inst, Dept Biosci & Nutr, Halsovagen 7-9, S-14183 Huddinge, Sweden. [Drablos, Finn] Norwegian Univ Sci & Technol, Dept Canc Res & Mol Med, POB 8905, N-7491 Trondheim, Norway. [Rackham, Owen] Dukes Natl Univ Singapore, Sch Med, Program Cardiovasc & Metab Disorders, 8 Coll Rd, Singapore 169857, Singapore. [Gough, Julian] Univ Bristol, Dept Comp Sci, Merchant Venturers Bldg,Woodland Rd, Bristol BS8 1UB, Avon, England. [Andersson, Robin] Univ Copenhagen, Bioinformat Ctr, Dept Biol, Sect Computat & RNA Biol, Ole Maaloes Vej 5, DK-2200 Copenhagen, Denmark. [Sandelin, Albin; Ienasescu, Hans] Univ Copenhagen, Dept Biol, Sect Computat & RNA Biol, Ole Maaloes Vej 5, DK-2200 Copenhagen, Denmark. [Sandelin, Albin; Ienasescu, Hans] Univ Copenhagen, Biotech Res & Innovat Ctr, Ole Maaloes Vej 5, DK-2200 Copenhagen, Denmark. [Ono, Hiromasa; Bono, Hidemasa] Res Org Informat & Syst, Joint Support Ctr Data Sci Res, Database Ctr Life Sci DBCLS, 1111 Yata, Mishima, Shizuoka 4118540, Japan. [Hayashizaki, Yoshihide; Kawaji, Hideya] RIKEN, Prevent Med & Diag Innovat Program, 2-1 Hirosawa, Wako, Saitama 3510198, Japan. [Hayashizaki, Yoshihide; Kawaji, Hideya] RIKEN, Adv Ctr Comp & Commun, Prevent Med & Appl Genom Unit, Tsurumi Ku, Yokohama, Kanagawa 2300045, Japan. [Forrest, Alistair R. R.] Harry Perkins Inst Med Res, Syst Biol & Genom, POB 7214,6 Verdun St, Perth, WA 6008, Australia. RP Kasukawa, T; Kawaji, H (reprint author), RIKEN, Ctr Life Sci Technol, DGT, Tsurumi Ku, 1-7-22 Suehiro Cho, Yokohama, Kanagawa 2300045, Japan.; Kawaji, H (reprint author), RIKEN, Prevent Med & Diag Innovat Program, 2-1 Hirosawa, Wako, Saitama 3510198, Japan.; Kawaji, H (reprint author), RIKEN, Adv Ctr Comp & Commun, Prevent Med & Appl Genom Unit, Tsurumi Ku, Yokohama, Kanagawa 2300045, Japan. EM takeya.kasukawa@riken.jp; kawaji@gsc.riken.jp RI Andersson, Robin/B-5311-2009; OI Andersson, Robin/0000-0003-1516-879X; Mathelier, Anthony/0000-0001-5127-5459; Forrest, Alistair/0000-0003-4543-1675; Bono, Hidemasa/0000-0003-4413-0651 FU RIKEN Omics Science Center from MEXT; MEXT, Japan; JSPS KAKENHI [16H02902, 16K12529]; RFBR [14-04-00180]; RSF [14-15-30002]; Lundbeck Foundation; Novo Nordisk Foundation; Elixir Denmark; MEXT FX FANTOM5 was supported by the following grants: RIKEN Omics Science Center from MEXT [to Y.H.]; Innovative Cell Biology by Innovative Technology (Cell Innovation Program) from the MEXT, Japan [to YH]; MEXT to the RIKEN Center for Life Science Technologies; RIKEN Preventive Medicine and Diagnosis Innovation Program from MEXT [to Y.H.]; JSPS KAKENHI Grants [16H02902, 16K12529 to H.K.]; the original version of EpiFactors was developed with the support from RFBR [14-04-00180 to Y.A.M.]; updates and current developments are supported by RSF [14-15-30002 to Y.A.M.]; Lundbeck Foundation and the Novo Nordisk Foundation, as well as Elixir Denmark [to A.S.]. Funding for open access charge: MEXT to the RIKEN Center for Life Science Technologies. NR 31 TC 1 Z9 1 U1 1 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN 4 PY 2017 VL 45 IS D1 BP D737 EP D743 DI 10.1093/nar/gkw995 PG 7 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO3DQ UT WOS:000396575500103 PM 27794045 ER PT J AU Mansueto, L Fuentes, RR Borja, FN Detras, J Abriol-Santos, JM Chebotarov, D Sanciangco, M Palis, K Copetti, D Poliakov, A Dubchak, I Solovyev, V Wing, RA Hamilton, RS Mauleon, R McNally, KL Alexandrov, N AF Mansueto, Locedie Rommel Fuentes, Roven Nikki Borja, Frances Detras, Jeffery Miguel Abriol-Santos, Juan Chebotarov, Dmytro Sanciangco, Millicent Palis, Kevin Copetti, Dario Poliakov, Alexandre Dubchak, Inna Solovyev, Victor Wing, Rod A. Sackville Hamilton, Ruaraidh Mauleon, Ramil McNally, Kenneth L. Alexandrov, Nickolai TI Rice SNP-seek database update: new SNPs, indels, and queries SO NUCLEIC ACIDS RESEARCH LA English DT Article ID ORYZA-SATIVA; GENOME; RESOURCES; SEQUENCE; GENES; ANNOTATION; NETWORK; INDICA; AUS AB We describe updates to the Rice SNP-Seek Database since its first release. We ran a new SNP-calling pipeline followed by filtering that resulted in complete, base, filtered and core SNP datasets. Besides the Nipponbare reference genome, the pipeline was run on genome assemblies of IR 64, 93-11, DJ 123 and Kasalath. New genotype query and display features are added for reference assemblies, SNP datasets and indels. JBrowse now displays BAM, VCF and other annotation tracks, the additional genome assemblies and an embedded VISTA genome comparison viewer. Middleware is redesigned for improved performance by using a hybrid of HDF5 and RDMS for genotype storage. Query modules for genotypes, varieties and genes are improved to handle various constraints. An integrated list manager allows the user to pass query parameters for further analysis. The SNP Annotator adds traits, ontology terms, effects and interactions to markers in a list. Web-service calls were implemented to access most data. These features enable seamless querying of SNP-Seek across various biological entities, a step toward semi-automated gene-trait association discovery. C1 [Mansueto, Locedie; Rommel Fuentes, Roven; Nikki Borja, Frances; Detras, Jeffery; Miguel Abriol-Santos, Juan; Chebotarov, Dmytro; Sanciangco, Millicent; Palis, Kevin; Wing, Rod A.; Sackville Hamilton, Ruaraidh; Mauleon, Ramil; McNally, Kenneth L.; Alexandrov, Nickolai] Int Rice Res Inst, Coll, Los Banos 4031, Laguna, Philippines. [Palis, Kevin] Boyce Thompson Inst Plant Res, Ithaca, NY 14853 USA. [Copetti, Dario; Wing, Rod A.] Univ Arizona, Sch Plant Sci, Arizona Genom Inst, Tucson, AZ 85750 USA. [Poliakov, Alexandre; Dubchak, Inna] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Poliakov, Alexandre; Dubchak, Inna] DOE Joint Genome Inst, Walnut Creek, CA 94598 USA. [Solovyev, Victor] Softberry Inc, Mt Kisco, NY 10549 USA. RP Alexandrov, N (reprint author), Int Rice Res Inst, Coll, Los Banos 4031, Laguna, Philippines. EM n.alexandrov@irri.org OI Solovyev, Victor/0000-0001-8885-493X FU Global Rice Science Partnership (GRiSP); International Rice Informatics Consortium; Cirad, Bayer Crop Sciences and Syngenta; Taiwan Government Grant; IRRI; CGIAR Research Program CRP 3.3 (Global Rice Science Partnership) FX Global Rice Science Partnership (GRiSP); International Rice Informatics Consortium (http:// iric. irri. org); Cirad, Bayer Crop Sciences and Syngenta (to IRIC); Taiwan Government Grant (to IRRI). Funding for open access charge: IRRI and the CGIAR Research Program CRP 3.3 (Global Rice Science Partnership). NR 27 TC 0 Z9 0 U1 1 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN 4 PY 2017 VL 45 IS D1 BP D1075 EP D1081 DI 10.1093/nar/gkw1135 PG 7 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO3DQ UT WOS:000396575500148 PM 27899667 ER PT J AU Mukherjee, S Stamatis, D Bertsch, J Ovchinnikova, G Verezemska, O Isbandi, M Thomas, AD Ali, R Sharma, K Kyrpides, NC Reddy, TBK AF Mukherjee, Supratim Stamatis, Dimitri Bertsch, Jon Ovchinnikova, Galina Verezemska, Olena Isbandi, Michelle Thomas, Alex D. Ali, Rida Sharma, Kaushal Kyrpides, Nikos C. Reddy, T. B. K. TI Genomes OnLine Database (GOLD) v.6: data updates and feature enhancements SO NUCLEIC ACIDS RESEARCH LA English DT Article ID STANDARD OPERATING PROCEDURE; COMPARATIVE-ANALYSIS SYSTEM; MICROBIAL DARK-MATTER; SINGLE-CELL GENOMICS; PROJECTS WORLD-WIDE; METAGENOMIC PROJECTS; 4 VERSION; METADATA; BACTERIA; MONITOR AB The Genomes Online Database (GOLD) (https://gold.jgi.doe.gov) is a manually curated data management system that catalogs sequencing projects with associated metadata from around the world. In the current version of GOLD (v.6), all projects are organized based on a four level classification system in the form of a Study, Organism (for isolates) or Biosample (for environmental samples), Sequencing Project and Analysis Project. Currently, GOLD provides information for 26 117 Studies, 239 100 Organisms, 15 887 Biosamples, 97 212 Sequencing Projects and 78 579 Analysis Projects. These are integrated with over 312 metadata fields from which 58 are controlled vocabularies with 2067 terms. The web interface facilitates submission of a diverse range of Sequencing Projects (such as isolate genome, single-cell genome, metagenome, metatranscriptome) and complex Analysis Projects (such as genome from metagenome, or combined assembly from multiple Sequencing Projects). GOLD provides a seamless interface with the Integrated Microbial Genomes (IMG) system and supports and promotes the Genomic Standards Consortium (GSC) Minimum Information standards. This paper describes the data updates and additional features added during the last two years. C1 [Mukherjee, Supratim; Stamatis, Dimitri; Bertsch, Jon; Ovchinnikova, Galina; Verezemska, Olena; Isbandi, Michelle; Thomas, Alex D.; Ali, Rida; Sharma, Kaushal; Kyrpides, Nikos C.; Reddy, T. B. K.] DOE Joint Genome Inst, Prokaryot Super Program, Walnut Creek, CA 94598 USA. [Kyrpides, Nikos C.] King Abdulaziz Univ, Dept Biol Sci, Fac Sci, Jeddah, Saudi Arabia. [Thomas, Alex D.] Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA. RP Kyrpides, NC; Reddy, TBK (reprint author), DOE Joint Genome Inst, Prokaryot Super Program, Walnut Creek, CA 94598 USA.; Kyrpides, NC (reprint author), King Abdulaziz Univ, Dept Biol Sci, Fac Sci, Jeddah, Saudi Arabia. EM nckyrpides@lbl.gov; tbreddy@lbl.gov FU US Department of Energy Joint Genome Institute, a DOE Office of Science User Facility [DE-AC02-05CH11231]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was conducted by the US Department of Energy Joint Genome Institute, a DOE Office of Science User Facility, under contract number DE-AC02-05CH11231. Funding for open access charge: Office of Science of the U.S. Department of Energy [contract DE-AC02-05CH11231]. NR 48 TC 0 Z9 0 U1 1 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN 4 PY 2017 VL 45 IS D1 BP D446 EP D456 DI 10.1093/nar/gkw992 PG 11 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO3DQ UT WOS:000396575500065 PM 27794040 ER PT J AU Mungall, CJ McMurry, JA Kohler, S Balhoff, JP Borromeo, C Brush, M Carbon, S Conlin, T Dunn, N Engelstad, M Foster, E Gourdine, JP Jacobsen, JOB Keith, D Laraway, B Lewis, SE NguyenXuan, J Shefchek, K Vasilevsky, N Yuan, Z Washington, N Hochheiser, H Groza, T Smedley, D Robinson, PN Haendel, MA AF Mungall, Christopher J. McMurry, Julie A. Koehler, Sebastian Balhoff, James P. Borromeo, Charles Brush, Matthew Carbon, Seth Conlin, Tom Dunn, Nathan Engelstad, Mark Foster, Erin Gourdine, J. P. Jacobsen, Julius O. B. Keith, Dan Laraway, Bryan Lewis, Suzanna E. NguyenXuan, Jeremy Shefchek, Kent Vasilevsky, Nicole Yuan, Zhou Washington, Nicole Hochheiser, Harry Groza, Tudor Smedley, Damian Robinson, Peter N. Haendel, Melissa A. TI The Monarch Initiative: an integrative data and analytic platform connecting phenotypes to genotypes across species SO NUCLEIC ACIDS RESEARCH LA English DT Article ID ANATOMY ONTOLOGIES; BIOMEDICAL DATA; MODEL ORGANISM; WEB SERVICES; DISEASE; GENE; RESOURCE; BIOLOGY; ASSOCIATIONS; INFORMATION AB The correlation of phenotypic outcomes with genetic variation and environmental factors is a core pursuit in biology and biomedicine. Numerous challenges impede our progress: patient phenotypes may not match known diseases, candidate variants may be in genes that have not been characterized, model organisms may not recapitulate human or veterinary diseases, filling evolutionary gaps is difficult, and many resources must be queried to find potentially significant genotype-phenotype associations. Non-human organisms have proven instrumental in revealing biological mechanisms. Advanced informatics tools can identify phenotypically relevant disease models in research and diagnostic contexts. Large-scale integration of model organism and clinical research data can provide a breadth of knowledge not available from individual sources and can provide contextualization of data back to these sources. The Monarch Initiative (monarchinitiative.org) is a collaborative, open science effort that aims to semantically integrate genotype-phenotype data from many species and sources in order to support precision medicine, disease modeling, and mechanistic exploration. Our integrated knowledge graph, analytic tools, and web services enable diverse users to explore relationships between phenotypes and genotypes across species. C1 [Mungall, Christopher J.; Carbon, Seth; Dunn, Nathan; Lewis, Suzanna E.; NguyenXuan, Jeremy; Washington, Nicole] Lawrence Berkeley Natl Lab, Environm Genom & Syst Biol, Berkeley, CA 94720 USA. [McMurry, Julie A.; Brush, Matthew; Conlin, Tom; Engelstad, Mark; Foster, Erin; Gourdine, J. P.; Keith, Dan; Laraway, Bryan; Shefchek, Kent; Vasilevsky, Nicole; Haendel, Melissa A.] Oregon Hlth & Sci Univ, Dept Med Informat & Clin Epidemiol, Portland, OR 97239 USA. [McMurry, Julie A.; Brush, Matthew; Conlin, Tom; Engelstad, Mark; Foster, Erin; Gourdine, J. P.; Keith, Dan; Laraway, Bryan; Shefchek, Kent; Vasilevsky, Nicole; Haendel, Melissa A.] Oregon Hlth & Sci Univ, OHSU Lib, Portland, OR 97239 USA. [Koehler, Sebastian; Robinson, Peter N.] Charite, Inst Med Genet & Human Genet, Augustenburger Pl 1, D-13353 Berlin, Germany. [Balhoff, James P.] RTI Int, Res Triangle Pk, NC 27709 USA. [Borromeo, Charles; Yuan, Zhou; Hochheiser, Harry] Univ Pittsburgh, Dept Biomed Informat, Pittsburgh, PA 15260 USA. [Jacobsen, Julius O. B.; Smedley, Damian] Queen Mary Univ London, William Harvey Res Inst, Barts & London Sch Med & Dent, Charterhouse Sq, London EC1M 6BQ, England. [Groza, Tudor] Garvan Inst Med Res, Kinghorn Ctr Clin Genom, Darlinghurst, NSW 2010, Australia. [Robinson, Peter N.] Jackson Lab Genom Med, Farmington, CT 06032 USA. RP Haendel, MA (reprint author), Oregon Hlth & Sci Univ, Dept Med Informat & Clin Epidemiol, Portland, OR 97239 USA.; Haendel, MA (reprint author), Oregon Hlth & Sci Univ, OHSU Lib, Portland, OR 97239 USA. EM Haendel@ohsu.edu OI Balhoff, James/0000-0002-8688-6599; McMurry, Julie/0000-0002-9353-5498; Vasilevsky, Nicole/0000-0001-5208-3432 FU National Institutes of Health (NIH) [1R24OD011883]; Wellcome Trust [098051]; NIH Undiagnosed Disease Program [HHSN268201300036C, HHSN268201400093P]; Phenotype RCN [NSF-DEB-0956049]; NCI/Leidos [GA4GH, 15x143, BD2K U54HG007990-S2, BD2K PA-15-144-U01]; Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231]; NIH [1R24OD011883] FX National Institutes of Health (NIH) [1R24OD011883]; Wellcome Trust [098051]; NIH Undiagnosed Disease Program [HHSN268201300036C, HHSN268201400093P]; Phenotype RCN [NSF-DEB-0956049]; NCI/Leidos [15x143, BD2K U54HG007990-S2 (Haussler; GA4GH), BD2K PA-15-144-U01 (Kesselman; FaceBase)]; Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231 to J.N.Y., S.C., S.E.L. and C.J.M.]. Funding for open access charge: NIH [1R24OD011883]. NR 62 TC 0 Z9 0 U1 0 U2 0 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN 4 PY 2017 VL 45 IS D1 BP D712 EP D722 DI 10.1093/nar/gkw1128 PG 11 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO3DQ UT WOS:000396575500100 PM 27899636 ER PT J AU Ong, E Xiang, ZS Zhao, B Liu, Y Lin, Y Zheng, J Mungall, C Courtot, M Ruttenberg, A He, YQ AF Ong, Edison Xiang, Zuoshuang Zhao, Bin Liu, Yue Lin, Yu Zheng, Jie Mungall, Chris Courtot, Melanie Ruttenberg, Alan He, Yongqun TI Ontobee: A linked ontology data server to support ontology term dereferencing, linkage, query and integration SO NUCLEIC ACIDS RESEARCH LA English DT Article ID BIOLOGY; TOOL AB Linked Data (LD) aims to achieve interconnected data by representing entities using Unified Resource Identifiers (URIs), and sharing information using Resource Description Frameworks (RDFs) and HTTP. Ontologies, which logically represent entities and relations in specific domains, are the basis of LD. Ontobee (http://www.ontobee.org/) is a linked ontology data server that stores ontology information using RDF triple store technology and supports query, visualization and linkage of ontology terms. Ontobee is also the default linked data server for publishing and browsing biomedical ontologies in the Open Biological Ontology (OBO) Foundry (http://obofoundry.org) library. Ontobee currently hosts more than 180 ontologies (including 131 OBO Foundry Library ontologies) with over four million terms. Ontobee provides a user-friendly web interface for querying and visualizing the details and hierarchy of a specific ontology term. Using the eXtensible Stylesheet Language Transformation (XSLT) technology, Ontobee is able to dereference a single ontology term URI, and then output RDF/eXtensible Markup Language (XML) for computer processing or display the HTML information on a web browser for human users. Statistics and detailed information are generated and displayed for each ontology listed in Ontobee. In addition, a SPARQL web interface is provided for custom advanced SPARQL queries of one or multiple ontologies. C1 [Ong, Edison; Xiang, Zuoshuang; Zhao, Bin; Liu, Yue; Lin, Yu; He, Yongqun] Univ Michigan, Sch Med, Ann Arbor, MI 48109 USA. [Zheng, Jie] Univ Penn, Perelman Sch Med, Philadelphia, PA 19104 USA. [Mungall, Chris] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Courtot, Melanie] European Mol Biol Lab, European Bioinformat Inst, Cambridge CB10 1SD, England. [Ruttenberg, Alan] Univ Buffalo, Buffalo, NY 14203 USA. RP He, YQ (reprint author), Univ Michigan, Sch Med, Ann Arbor, MI 48109 USA. EM yongqunh@umich.edu FU USA National Institute of Allergy and Infectious Diseases (NIAID) [R01AI081062] FX USA National Institute of Allergy and Infectious Diseases (NIAID) [R01AI081062]. Funding for open access charge: the discretionary fund from Dr. Robert Dysko, the director of the Unit for Laboratory Animal Medicine (ULAM) in the University of Michigan Medical School. NR 12 TC 0 Z9 0 U1 1 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN 4 PY 2017 VL 45 IS D1 BP D347 EP D352 DI 10.1093/nar/gkw918 PG 6 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO3DQ UT WOS:000396575500051 PM 27733503 ER PT J AU Paez-Espino, D Chen, IMA Palaniappan, K Ratner, A Chu, K Szeto, E Pillay, M Huang, JH Markowitz, VM Nielsen, T Huntemann, M Reddy, TBK Pavlopoulos, GA Sullivan, MB Campbell, BJ Chen, F McMahon, K Hallam, SJ Denef, V Cavicchioli, R Caffrey, SM Streit, WR Webster, J Handley, KM Salekdeh, GH Tsesmetzis, N Setubal, JC Pope, PB Liu, WT Rivers, AR Ivanova, NN Kyrpides, NC AF Paez-Espino, David Chen, I. -Min A. Palaniappan, Krishna Ratner, Anna Chu, Ken Szeto, Ernest Pillay, Manoj Huang, Jinghua Markowitz, Victor M. Nielsen, Torben Huntemann, Marcel Reddy, T. B. K. Pavlopoulos, Georgios A. Sullivan, Matthew B. Campbell, Barbara J. Chen, Feng McMahon, Katherine Hallam, Steve J. Denef, Vincent Cavicchioli, Ricardo Caffrey, Sean M. Streit, Wolfgang R. Webster, John Handley, Kim M. Salekdeh, Ghasem H. Tsesmetzis, Nicolas Setubal, Joao C. Pope, Phillip B. Liu, Wen-Tso Rivers, Adam R. Ivanova, Natalia N. Kyrpides, Nikos C. TI IMG/VR: a database of cultured and uncultured DNA Viruses and retroviruses SO NUCLEIC ACIDS RESEARCH LA English DT Article ID MARINE VIRUSES; PHAGE; CLASSIFICATION; COEVOLUTION; PROKARYOTES; METADATA; PROJECTS; SYSTEM AB Viruses represent the most abundant life forms on the planet. Recent experimental and computational improvements have led to a dramatic increase in the number of viral genome sequences identified primarily from metagenomic samples. As a result of the expanding catalog of metagenomic viral sequences, there exists a need for a comprehensive computational platform integrating all these sequences with associated metadata and analytical tools. Here we present IMG/VR (https://img.jgi.doe.gov/vr/), the largest publicly available database of 3908 isolate reference DNA viruses with 264 413 computationally identified viral contigs from >6000 ecologically diverse metagenomic samples. Approximately half of the viral contigs are grouped into genetically distinct quasi-species clusters. Microbial hosts are predicted for 20 000 viral sequences, revealing nine microbial phyla previously unreported to be infected by viruses. Viral sequences can be queried using a variety of associated metadata, including habitat type and geographic location of the samples, or taxonomic classification according to hallmark viral genes. IMG/VR has a user-friendly interface that allows users to interrogate all integrated data and interact by comparing with external sequences, thus serving as an essential resource in the viral genomics community. C1 [Paez-Espino, David; Nielsen, Torben; Huntemann, Marcel; Reddy, T. B. K.; Pavlopoulos, Georgios A.; Rivers, Adam R.; Ivanova, Natalia N.; Kyrpides, Nikos C.] Joint Genome Inst, Dept Energy, Walnut Creek, CA 94598 USA. [Chen, I. -Min A.; Palaniappan, Krishna; Ratner, Anna; Chu, Ken; Szeto, Ernest; Pillay, Manoj; Huang, Jinghua; Markowitz, Victor M.] Lawrence Berkeley Natl Lab, Biol Data Management & Technol Ctr, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Sullivan, Matthew B.] Ohio State Univ, Dept Microbiol, Columbus, OH 43210 USA. [Sullivan, Matthew B.] Ohio State Univ, Dept Civil Environm & Geodet Engn, Columbus, OH 43210 USA. [Campbell, Barbara J.] Clemson Univ, Dept Biol Sci, Clemson, SC 29634 USA. [Chen, Feng] Univ Maryland, Inst Marine & Environm Technol, Ctr Environm Sci, Baltimore, MD 21202 USA. [McMahon, Katherine] Univ Wisconsin, Dept Bacteriol, Dept Civil & Environm Engn, Madison, WI 53706 USA. [Hallam, Steve J.] Univ British Columbia, Dept Microbiol & Immunol, Vancouver, BC V6T 1Z3, Canada. [Hallam, Steve J.] Univ British Columbia, Genome Sci Technol & Program Bioinformat, Vancouver, BC V6T 1Z4, Canada. [Hallam, Steve J.] Univ British Columbia, Peter Wall Inst Adv Studies, Vancouver, BC V6T 1Z2, Canada. [Hallam, Steve J.] Univ British Columbia, ECOSCOPE Training Program, Vancouver, BC V6T 0A1, Canada. [Denef, Vincent] Univ Michigan, Dept Ecol & Evolutionary Biol, Ann Arbor, MI 48109 USA. [Cavicchioli, Ricardo; Webster, John] Univ New South Wales, Sch Biotechnol & Biomol Sci, Sydney, NSW 2052, Australia. [Caffrey, Sean M.] Univ Calgary, Dept Biol Sci, Calgary, AB T2N 4V8, Canada. [Streit, Wolfgang R.] Univ Hamburg, Dept Microbiol & Biotechnol, Bioctr Klein Flottbek, D-22609 Hamburg, Germany. [Handley, Kim M.] Univ Auckland, Sch Biol Sci, Auckland 1010, New Zealand. [Salekdeh, Ghasem H.] Agr Res Educ & Extens Org, Agr Biotechnol Res Inst Iran, Dept Syst Biol, Karaj 315351897, Iran. [Tsesmetzis, Nicolas] Shell Int Explorat & Prod Inc, Houston, TX 77082 USA. [Setubal, Joao C.] Univ Sao Paulo, Inst Chem, Dept Biochem, BR-05508000 Sao Paulo, SP, Brazil. [Pope, Phillip B.] Norwegian Univ Life Sci, Dept Chem Biotechnol & Food Sci, N-1432 As, Norway. [Liu, Wen-Tso] Univ Illinois, Dept Civil & Environm Engn, Urbana, IL 61801 USA. RP Kyrpides, NC (reprint author), Joint Genome Inst, Dept Energy, Walnut Creek, CA 94598 USA. EM nckyrpides@lbl.gov FU US Department of Energy Joint Genome Institute, a DOE Office of Science User Facility [DE-AC02-05CH11231]; National Energy Research Scientific Computing Center; Office of Science of the US Department of Energy FX This work was supported by the US Department of Energy Joint Genome Institute, a DOE Office of Science User Facility, under contract number DE-AC02-05CH11231 and used resources of the National Energy Research Scientific Computing Center, supported by the Office of Science of the US Department of Energy. NR 32 TC 0 Z9 0 U1 3 U2 3 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN 4 PY 2017 VL 45 IS D1 BP D457 EP D465 DI 10.1093/nar/gkw1030 PG 9 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO3DQ UT WOS:000396575500066 PM 27799466 ER PT J AU Petrov, AI Kay, SJE Kalvari, I Howe, KL Gray, KA Bruford, EA Kersey, PJ Cochrane, G Finn, RD Bateman, A Kozomara, A Griffiths-Jones, S Frankish, A Zwieb, CW Lau, BY Williams, KP Chan, PP Lowe, TM Cannone, JJ Gutell, RR Machnicka, MA Bujnicki, JM Yoshihama, M Kenmochi, N Chai, BL Cole, JR Szymanski, M Karlowski, WM Wood, V Huala, E Berardini, TZ Zhao, Y Chen, RS Zhu, WM Paraskevopoulou, MD Vlachos, IS Hatzigeorgiou, AG Ma, LN Zhang, Z Puetz, J Stadler, PF McDonald, D Basu, S Fey, P Engel, SR Cherry, JM Volders, PJ Mestdagh, P Wower, J Clark, M Quek, XC Dinger, ME AF Petrov, Anton I. Kay, Simon J. E. Kalvari, Ioanna Howe, Kevin L. Gray, Kristian A. Bruford, Elspeth A. Kersey, Paul J. Cochrane, Guy Finn, Robert D. Bateman, Alex Kozomara, Ana Griffiths-Jones, Sam Frankish, Adam Zwieb, Christian W. Lau, Britney Y. Williams, Kelly P. Chan, Patricia P. Lowe, Todd M. Cannone, Jamie J. Gutell, Robin R. Machnicka, Magdalena A. Bujnicki, Janusz M. Yoshihama, Maki Kenmochi, Naoya Chai, Benli Cole, James R. Szymanski, Maciej Karlowski, Wojciech M. Wood, Valerie Huala, Eva Berardini, Tanya Z. Zhao, Yi Chen, Runsheng Zhu, Weimin Paraskevopoulou, Maria D. Vlachos, Ioannis S. Hatzigeorgiou, Artemis G. Ma, Lina Zhang, Zhang Puetz, Joern Stadler, Peter F. McDonald, Daniel Basu, Siddhartha Fey, Petra Engel, Stacia R. Cherry, J. Michael Volders, Pieter-Jan Mestdagh, Pieter Wower, Jacek Clark, Michael Quek, Xiu Cheng Dinger, Marcel E. CA RNAcentral Consortium SILVA Team TI RNAcentral: a comprehensive database of non-coding RNA sequences SO NUCLEIC ACIDS RESEARCH LA English DT Article ID GENOME DATABASE; GENE DATABASE; MICRORNAS; RESOURCE; REVEALS; UPDATE; TRANSCRIPTS; EXPRESSION; LANDSCAPE; TARGETS AB RNAcentral is a database of non-coding RNA (ncRNA) sequences that aggregates data from specialised ncRNA resources and provides a single entry point for accessing ncRNA sequences of all ncRNA types from all organisms. Since its launch in 2014, RNAcentral has integrated twelve new resources, taking the total number of collaborating database to 22, and began importing new types of data, such as modified nucleotides from MODOMICS and PDB. We created new species-specific identifiers that refer to unique RNA sequences within a context of single species. The website has been subject to continuous improvements focusing on text and sequence similarity searches as well as genome browsing functionality. All RNAcentral data is provided for free and is available for browsing, bulk downloads, and programmatic access at http://rnacentral.org/. C1 [Petrov, Anton I.; Kay, Simon J. E.; Kalvari, Ioanna; Howe, Kevin L.; Gray, Kristian A.; Bruford, Elspeth A.; Kersey, Paul J.; Cochrane, Guy; Finn, Robert D.; Bateman, Alex] EBI, EMBL, Wellcome Trust Genome Campus, Cambridge CB10 1SD, England. [Kozomara, Ana; Griffiths-Jones, Sam] Univ Manchester, Fac Biol Med & Hlth, Oxford Rd, Manchester M13 9PT, Lancs, England. [Frankish, Adam] Wellcome Trust Sanger Inst, Wellcome Trust Genome Campus, Hinxton CB10 1HH, Cambs, England. [Zwieb, Christian W.] Univ Texas Hlth Sci Ctr San Antonio, Dept Biochem, 7703 Floyd Curl Dr, San Antonio, TX 78229 USA. [Lau, Britney Y.; Williams, Kelly P.] Sandia Natl Labs, Livermore, CA 94551 USA. [Chan, Patricia P.; Lowe, Todd M.] Univ Calif Santa Cruz, Dept Biomol Engn, Santa Cruz, CA 95064 USA. [Cannone, Jamie J.; Gutell, Robin R.] Univ Texas Austin, Ctr Computat Biol & Bioinformat, Austin, TX 78712 USA. [Machnicka, Magdalena A.; Bujnicki, Janusz M.] Int Inst Mol & Cell Biol, Lab Bioinformat & Prot Engn, Trojdena 4, PL-02109 Warsaw, Poland. [Machnicka, Magdalena A.; Bujnicki, Janusz M.] Adam Mickiewicz Univ, Inst Mol Biol & Biotechnol, Fac Biol, Umultowska 89, PL-61614 Poznan, Poland. [Yoshihama, Maki; Kenmochi, Naoya] Miyazaki Univ, Frontier Sci Res Ctr, Miyazaki, Japan. [Chai, Benli; Cole, James R.] Michigan State Univ, E Lansing, MI 48824 USA. [Szymanski, Maciej; Karlowski, Wojciech M.] Adam Mickiewicz Univ, Dept Computat Biol, Poznan, Poland. [Wood, Valerie] Univ Cambridge, Cambridge Syst Biol Ctr, Sanger Bldg,80 Tennis Court Rd, Cambridge CB2 1GA, England. [Wood, Valerie] Univ Cambridge, Dept Biochem, Sanger Bldg,80 Tennis Court Rd, Cambridge CB2 1GA, England. [Huala, Eva; Berardini, Tanya Z.] Arabidopsis Informat Resource & Phoenix Bioinform, 643 Bair Isl Rd Suite 403, Redwood City, CA 94063 USA. [Zhao, Yi; Chen, Runsheng] Chinese Acad Sci, Inst Comp Technol, Beijing 100190, Peoples R China. [Zhao, Yi; Chen, Runsheng] Chinese Acad Sci, Inst Biophys, Beijing 100101, Peoples R China. [Zhu, Weimin] Natl Ctr Prot Sci, Data Sci, Beijing, Peoples R China. [Paraskevopoulou, Maria D.; Vlachos, Ioannis S.; Hatzigeorgiou, Artemis G.] Univ Thessaly, Dept Elect & Comp Engn, DIANA Lab, Volos 38221, Greece. [Paraskevopoulou, Maria D.; Vlachos, Ioannis S.; Hatzigeorgiou, Artemis G.] Hellenic Pasteur Inst, 127 Vasilissis Sofias Ave, Athens 11521, Greece. [Ma, Lina; Zhang, Zhang] Chinese Acad Sci, Beijing Inst Genom, BIG Data Ctr, Beijing 100101, Peoples R China. [Ma, Lina; Zhang, Zhang] Chinese Acad Sci, Beijing Inst Genom, CAS Key Lab Genome Sci & Informat, Beijing 100101, Peoples R China. [Puetz, Joern] Univ Strasbourg, 15 Rue R Descartes, F-67084 Strasbourg, France. [Stadler, Peter F.] Univ Leipzig, Dept Comp Sci, Bioinformat Grp, D-04107 Leipzig, Germany. [Stadler, Peter F.] Univ Leipzig, Interdisciplinary Ctr Bioinformat, D-04107 Leipzig, Germany. [McDonald, Daniel] Univ Calif San Diego, Dept Pediat, La Jolla, CA 92093 USA. [Basu, Siddhartha] Northwestern Univ, DictyBase, Chicago, IL 60611 USA. [Engel, Stacia R.; Cherry, J. Michael] Stanford Univ, Dept Genet, Stanford, CA 94305 USA. [Volders, Pieter-Jan; Mestdagh, Pieter] Univ Ghent, Ctr Med Genet, Ghent, Belgium. [Volders, Pieter-Jan; Mestdagh, Pieter] Univ Ghent, Canc Res Inst Ghent, Ghent, Belgium. [Wower, Jacek] Auburn Univ, Dept Anim Sci, Auburn, AL 36849 USA. [Clark, Michael; Quek, Xiu Cheng; Dinger, Marcel E.] Garvan Inst Med Res, Sydney, NSW 2010, Australia. [Clark, Michael] Univ Oxford, Dept Physiol Anat & Genet, MRC Funct Genom Unit, Oxford OX1 3PT, England. [Machnicka, Magdalena A.] Univ Warsaw, Fac Math Informat & Mech MIM, Banacha 2, PL-02097 Warsaw, Poland. RP Petrov, AI (reprint author), EBI, EMBL, Wellcome Trust Genome Campus, Cambridge CB10 1SD, England. EM apetrov@ebi.ac.uk FU Biotechnology and Biological Sciences Research Council (BBSRC) [BB/J019232/1]; Research Councils UK (RCUK) FX Biotechnology and Biological Sciences Research Council (BBSRC) [BB/J019232/1]. Funding for open access charge: Research Councils UK (RCUK). NR 46 TC 0 Z9 0 U1 2 U2 2 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN 4 PY 2017 VL 45 IS D1 BP D128 EP D134 DI 10.1093/nar/gkw1008 PG 7 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO3DQ UT WOS:000396575500020 ER PT J AU Wattam, AR Davis, JJ Assaf, R Boisvert, S Brettin, T Bun, C Conrad, N Dietrich, EM Disz, T Gabbard, JL Gerdes, S Henry, CS Kenyon, RW Machi, D Mao, C Nordberg, EK Olsen, GJ Murphy-Olson, DE Olson, R Overbeek, R Parrello, B Pusch, GD Shukla, M Vonstein, V Warren, A Xia, FF Yoo, H Stevens, RL AF Wattam, Alice R. Davis, James J. Assaf, Rida Boisvert, Sebastien Brettin, Thomas Bun, Christopher Conrad, Neal Dietrich, Emily M. Disz, Terry Gabbard, Joseph L. Gerdes, Svetlana Henry, Christopher S. Kenyon, Ronald W. Machi, Dustin Mao, Chunhong Nordberg, Eric K. Olsen, Gary J. Murphy-Olson, Daniel E. Olson, Robert Overbeek, Ross Parrello, Bruce Pusch, Gordon D. Shukla, Maulik Vonstein, Veronika Warren, Andrew Xia, Fangfang Yoo, Hyunseung Stevens, Rick L. TI Improvements to PATRIC, the all-bacterial Bioinformatics Database and Analysis Resource Center SO NUCLEIC ACIDS RESEARCH LA English DT Article ID READ ALIGNMENT; GENOME; ANNOTATION; RAST; ASSEMBLIES; ALGORITHM; ARCHIVE; VELVET; GENE AB The Pathosystems Resource Integration Center (PATRIC) is the bacterial Bioinformatics Resource Center (https://www.patricbrc.org). Recent changes to PATRIC include a redesign of the web interface and some new services that provide users with a platform that takes them from raw reads to an integrated analysis experience. The redesigned interface allows researchers direct access to tools and data, and the emphasis has changed to user- created genome-groups, with detailed summaries and views of the data that researchers have selected. Perhaps the biggest change has been the enhanced capability for researchers to analyze their private data and compare it to the available public data. Researchers can assemble their raw sequence reads and annotate the contigs using RASTtk. PATRIC also provides services for RNA-Seq, variation, model reconstruction and differential expression analysis, all delivered through an updated private workspace. Private data can be compared by `virtual integration' to any of PATRIC's public data. The number of genomes available for comparison in PATRIC has expanded to over 80 000, with a special emphasis on genomes with antimicrobial resistance data. PATRIC uses this data to improve both subsystem annotation and k-mer classification, and tags new genomes as having signatures that indicate susceptibility or resistance to specific antibiotics. C1 [Wattam, Alice R.; Kenyon, Ronald W.; Machi, Dustin; Mao, Chunhong; Nordberg, Eric K.; Warren, Andrew] Virginia Tech Univ, Biocomplex Inst, Blacksburg, VA 24060 USA. [Davis, James J.; Brettin, Thomas; Conrad, Neal; Dietrich, Emily M.; Olson, Robert; Shukla, Maulik; Xia, Fangfang; Yoo, Hyunseung; Stevens, Rick L.] Univ Chicago, Computat Inst, Chicago, IL 60637 USA. [Davis, James J.; Brettin, Thomas; Dietrich, Emily M.; Murphy-Olson, Daniel E.; Overbeek, Ross; Parrello, Bruce; Shukla, Maulik; Yoo, Hyunseung; Stevens, Rick L.] Argonne Natl Lab, Comp Environm & Life Sci, Argonne, IL 60439 USA. [Assaf, Rida; Bun, Christopher; Stevens, Rick L.] Univ Chicago, Dept Comp Sci, Chicago, IL 60637 USA. [Boisvert, Sebastien] Gydle Inc, 101-1332 Chanoine Morel Quebec, Quebec City QC G1S 4B4, PQ, Canada. [Conrad, Neal; Henry, Christopher S.; Olson, Robert; Xia, Fangfang] Argonne Natl Lab, Math & Comp Sci Div, Argonne, IL USA. [Disz, Terry; Gerdes, Svetlana; Parrello, Bruce; Pusch, Gordon D.; Vonstein, Veronika] Fellowship Interpretat Genomes, Burr Ridge, IL 60527 USA. [Gabbard, Joseph L.] Virginia Tech, Grado Dept Ind Syst Engn, Blacksburg, VA 24060 USA. [Olsen, Gary J.] Univ Illinois, Dept Microbiol, Urbana, IL 61801 USA. RP Wattam, AR (reprint author), Virginia Tech Univ, Biocomplex Inst, Blacksburg, VA 24060 USA. EM rwattam@vbi.vt.edu FU National Institute of Allergy and Infectious Diseases, National Institutes of Health, Department of Health and Human Services [HHSN272201400027C] FX PATRIC has been funded in whole or in part with Federal funds from the National Institute of Allergy and Infectious Diseases, National Institutes of Health, Department of Health and Human Services [HHSN272201400027C]. Funding for open access charge: Federal funds from the National Institute of Allergy and Infectious Diseases, National Institutes of Health, Department of Health and Human Services [HHSN272201400027C]. NR 47 TC 1 Z9 1 U1 0 U2 0 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN 4 PY 2017 VL 45 IS D1 BP D535 EP D542 DI 10.1093/nar/gkw1017 PG 8 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO3DQ UT WOS:000396575500075 PM 27899627 ER PT J AU Gruenewald, JH Kim, J Kim, HS Johnson, JM Hwang, J Souri, M Terzic, J Chang, SH Said, A Brill, JW Cao, G Kee, HY Seo, SSA AF Gruenewald, John H. Kim, Jungho Kim, Heung Sik Johnson, Jared M. Hwang, Jinwoo Souri, Maryam Terzic, Jasminka Chang, Seo Hyoung Said, Ayman Brill, Joseph W. Cao, Gang Kee, Hae-Young Seo, Sung S. Ambrose TI Engineering 1D Quantum Stripes from Superlattices of 2D Layered Materials SO ADVANCED MATERIALS LA English DT Article ID INSULATOR; PHASE; FILMS AB Dimensional tunability from two dimensions to one dimension is demonstrated for the first time using an artificial superlattice method in synthesizing 1D stripes from 2D layered materials. The 1D confinement of layered Sr2IrO4 induces distinct 1D quantum-confined electronic states, as observed from optical spectroscopy and resonant inelastic X-ray scattering. This 1D superlattice approach is generalizable to a wide range of layered materials. C1 [Gruenewald, John H.; Souri, Maryam; Terzic, Jasminka; Brill, Joseph W.; Cao, Gang; Seo, Sung S. Ambrose] Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA. [Kim, Jungho; Said, Ayman] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Kim, Heung Sik; Kee, Hae-Young] Univ Toronto, Dept Phys, Toronto, ON M5S 1A7, Canada. [Johnson, Jared M.; Hwang, Jinwoo] Ohio State Univ, Dept Mat Sci & Engn, Columbus, OH 43210 USA. [Chang, Seo Hyoung] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. RP Seo, SSA (reprint author), Univ Kentucky, Dept Phys & Astron, Lexington, KY 40506 USA. EM a.seo@uky.edu RI HWANG, JINWOO/D-1760-2013 FU National Science Foundation (NSF) [DMR-1454200]; NSF [DMR-1262261]; NSERC of Canada; Center for Quantum Materials at the University of Toronto; Canada Foundation for Innovation under Compute Canada; Government of Ontario; Ontario Research Fund-Research Excellence; University of Toronto; DOE Office of Science [DE-AC02-06CH11357] FX The authors acknowledge the support of National Science Foundation (NSF) grant DMR-1454200 for sample synthesis and characterizations. J.W.B acknowledges the support of NSF grant DMR-1262261 for infrared spectroscopy. Research at the University of Toronto was supported by the NSERC of Canada and the Center for Quantum Materials at the University of Toronto. Computations were mainly performed on the GPC supercomputer at the SciNet HPC Consortium. SciNet was funded by the Canada Foundation for Innovation under the auspices of Compute Canada; the Government of Ontario; Ontario Research Fund-Research Excellence; and the University of Toronto. 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 28 TC 0 Z9 0 U1 8 U2 8 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 0935-9648 EI 1521-4095 J9 ADV MATER JI Adv. Mater. PD JAN 4 PY 2017 VL 29 IS 1 AR 1603798 DI 10.1002/adma.201603798 PG 7 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EI8BI UT WOS:000392729000016 ER PT J AU D'Ambro, EL Lee, BH Liu, JM Shilling, JE Gaston, CJ Lopez-Hilfiker, FD Schobesberger, S Zaveri, RA Mohr, C Lutz, A Zhang, ZF Gold, A Surratt, JD Rivera-Rios, JC Keutsch, FN Thornton, JA AF D'Ambro, Emma L. Lee, Ben H. Liu, Jiumeng Shilling, John E. Gaston, Cassandra J. Lopez-Hilfiker, Felipe D. Schobesberger, Siegfried Zaveri, Rahul A. Mohr, Claudia Lutz, Anna Zhang, Zhenfa Gold, Avram Surratt, Jason D. Rivera-Rios, Jean C. Keutsch, Frank N. Thornton, Joel A. TI Molecular composition and volatility of isoprene photochemical oxidation secondary organic aerosol under low- and high-NOx conditions SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID SOUTHEASTERN UNITED-STATES; VAPOR-PRESSURE ESTIMATION; ALPHA-PINENE; REACTIVE UPTAKE; SOA FORMATION; 2-METHYLGLYCERIC ACID; BIOGENIC EMISSIONS; EPOXIDE FORMATION; CROSS-SECTIONS; PHOTOOXIDATION AB We present measurements of secondary organic aerosol (SOA) formation from isoprene photochemical oxidation in an environmental simulation chamber at a variety of oxidant conditions and using dry neutral seed particles to suppress acid-catalyzed multiphase chemistry. A high-resolution time-of-flight chemical ionization mass spectrometer (HR-ToF-CIMS) utilizing iodide-adduct ionization coupled to the Filter Inlet for Gases and Aerosols (FIGAERO) allowed for simultaneous online sampling of the gas and particle composition. Under high-HO2 and low-NO conditions, highly oxygenated (O : C >= 1) C-5 compounds were major components (similar to 50 %) of SOA. The SOA composition and effective volatility evolved both as a function of time and as a function of input NO concentrations. Organic nitrates increased in both the gas and particle phases as input NO increased, but the dominant non-nitrate particle-phase components monotonically decreased. We use comparisons of measured and predicted gas-particle partitioning of individual components to assess the validity of literature-based group-contribution methods for estimating saturation vapor concentrations. While there is evidence for equilibrium partitioning being achieved on the chamber residence timescale (5.2 h) for some individual components, significant errors in group-contribution methods are revealed. In addition, >30% of the SOA mass, detected as low-molecular-weight semivolatile compounds, cannot be reconciled with equilibrium partitioning. These compounds desorb from the FIGAERO at unexpectedly high temperatures given their molecular composition, which is indicative of thermal decomposition of effectively lower-volatility components such as larger molecular weight oligomers. C1 [D'Ambro, Emma L.; Lee, Ben H.; Gaston, Cassandra J.; Lopez-Hilfiker, Felipe D.; Schobesberger, Siegfried; Mohr, Claudia; Thornton, Joel A.] Univ Washington, Dept Atmospher Sci, Seattle, WA 98195 USA. [D'Ambro, Emma L.; Thornton, Joel A.] Univ Washington, Dept Chem, Seattle, WA 98195 USA. [Liu, Jiumeng; Shilling, John E.; Zaveri, Rahul A.] Pacific Northwest Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Shilling, John E.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Lutz, Anna] Univ Gothenburg, Dept Chem, Atmospher Sci, Gothenburg, Sweden. [Zhang, Zhenfa; Gold, Avram; Surratt, Jason D.] Univ N Carolina, Dept Environm Sci & Engn, Gillings Sch Global & Publ Hlth, Chapel Hill, NC 27599 USA. [Rivera-Rios, Jean C.; Keutsch, Frank N.] Harvard Univ, John A Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 USA. [Rivera-Rios, Jean C.; Keutsch, Frank N.] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA. [Gaston, Cassandra J.] Univ Miami, Rosenstiel Sch Marine & Atmospher Sci, Miami, FL 33149 USA. [Lopez-Hilfiker, Felipe D.] Paul Scherrer Inst, Lab Atmospher Chem, Zurich, Switzerland. [Mohr, Claudia] Karlsruhe Inst Technol, Inst Meteorol & Climate Res, Karlsruhe, Germany. RP Thornton, JA (reprint author), Univ Washington, Dept Atmospher Sci, Seattle, WA 98195 USA.; Thornton, JA (reprint author), Univ Washington, Dept Chem, Seattle, WA 98195 USA. EM thornton@atmos.uw.edu RI Mohr, Claudia/D-9857-2011; OI Mohr, Claudia/0000-0002-3291-9295; D'Ambro, Emma/0000-0002-3041-9027 FU US Department of Energy ASR grants [DE-SC0011791]; National Science Foundation Graduate Research Fellowship [DGE-1256082]; National Oceanic and Atmospheric Administration (NOAA) Climate and Global Change Postdoctoral Fellowship Program; National Science Foundation [AGS 1628491, 1628530]; US Department of Energy, Office of Biological and Environmental Research as part of the ASR program; DOE by Battelle Memorial Institute [DE-AC05-76RL01830] FX This work was supported by the US Department of Energy ASR grants DE-SC0011791. Emma L. D'Ambro was supported by the National Science Foundation Graduate Research Fellowship under grant no. DGE-1256082. Ben H. Lee was supported by the National Oceanic and Atmospheric Administration (NOAA) Climate and Global Change Postdoctoral Fellowship Program. Frank N. Keutsch and Jean C. Rivera-Rios were supported by the National Science Foundation (AGS 1628491 and 1628530). PNNL authors were supported by the US Department of Energy, Office of Biological and Environmental Research as part of the ASR program. The Pacific Northwest National Laboratory is operated for DOE by Battelle Memorial Institute under contract DE-AC05-76RL01830. We thank J. D. Crounse for useful discussions. NR 69 TC 0 Z9 0 U1 35 U2 35 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. PD JAN 4 PY 2017 VL 17 IS 1 BP 159 EP 174 DI 10.5194/acp-17-159-2017 PG 16 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EH9WX UT WOS:000392123600001 ER PT J AU Vasdekis, AE Silverman, AM Stephanopoulos, G AF Vasdekis, Andreas E. Silverman, Andrew M. Stephanopoulos, Gregory TI Exploiting Bioprocessing Fluctuations to Elicit the Mechanistics of De Novo Lipogenesis in Yarrowia lipolytica SO PLOS ONE LA English DT Article ID LIPID DROPLETS; SINGLE-CELL; GENE-EXPRESSION; SACCHAROMYCES-CEREVISIAE; METABOLIC FLUXES; NOISE; GROWTH; MICROORGANISMS; STOCHASTICITY; HETEROGENEITY AB Despite substantial achievements in elucidating the metabolic pathways of lipogenesis, a mechanistic representation of lipid accumulation and degradation has not been fully attained to-date. Recent evidence suggests that lipid accumulation can occur through increases of either the cytosolic copy-number of lipid droplets (LDs), or the LDs size. However, the prevailing phenotype, or how such mechanisms pertain to lipid degradation remain poorly understood. To address this shortcoming, we employed the-recently discovered-innate bioprocessing fluctuations in Yarrowia lipolytica, and performed single-cell fluctuation analysis using optical microscopy and microfluidics that generate a quasi-time invariant microenvironment. We report that lipid accumulation at early stationary phase in rich medium is substantially more likely to occur through variations in the LDs copy-number, rather than the LDs size. Critically, these mechanistics are also preserved during lipid degradation, as well as upon exposure to a protein translation inhibitor. The latter condition additionally induced a lipid accumulation phase, accompanied by the downregulation of lipid catabolism. Our results enable an in-depth mechanistic understanding of lipid biogenesis, and expand longitudinal single-cell fluctuation analyses from gene regulation to metabolism. C1 [Vasdekis, Andreas E.] Univ Idaho, Dept Phys, Moscow, ID 83844 USA. [Vasdekis, Andreas E.] Pacific Northwest Natl Lab, Environm & Mol Sci Lab, Richland, WA 99354 USA. [Silverman, Andrew M.; Stephanopoulos, Gregory] MIT, Dept Chem Engn, Cambridge, MA 02139 USA. RP Vasdekis, AE (reprint author), Univ Idaho, Dept Phys, Moscow, ID 83844 USA.; Vasdekis, AE (reprint author), Pacific Northwest Natl Lab, Environm & Mol Sci Lab, Richland, WA 99354 USA.; Stephanopoulos, G (reprint author), MIT, Dept Chem Engn, Cambridge, MA 02139 USA. EM andreasv@uidaho.edu; gregstep@mit.edu OI Vasdekis, Andreas/0000-0003-4315-1047 FU Institutional Development Award (IDeA) from the National Institute of General Medical Sciences of the National Institutes of Health [P20 GM103408]; Pacific Northwest National Laboratory (Linus Pauling Fellowship) [PN12005/2406]; US Department of Energy [SC 0008744]; Department of Energy's Office of Biological and Environmental Research; National Institute of General Medical Sciences of the National Institutes of Health [P20GM104420] FX AEV acknowledges support from an Institutional Development Award (IDeA) from the National Institute of General Medical Sciences of the National Institutes of Health (P20 GM103408), as well as from the Pacific Northwest National Laboratory (Linus Pauling Fellowship - PN12005/2406); GS acknowledges financial support from the US Department of Energy, Grant no. SC 0008744. Part of the research was performed using EMSL, a national user facility sponsored by the Department of Energy's Office of Biological and Environmental Research located at Pacific Northwest National Laboratory.; AEV acknowledges support by the National Institute of General Medical Sciences of the National Institutes of Health under Award Number P20GM104420. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health. AEV also acknowledges funding from the Pacific Northwest National Laboratory (Linus Pauling Fellowship-PN12005/2406); GS acknowledges financial support from the US Department of Energy, Grant no. SC 0008744. Part of the research was performed using EMSL, a national user facility sponsored by the Department of Energy's Office of Biological and Environmental Research located at Pacific Northwest National Laboratory. NR 53 TC 0 Z9 0 U1 7 U2 7 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1932-6203 J9 PLOS ONE JI PLoS One PD JAN 4 PY 2017 VL 12 IS 1 AR e0168889 DI 10.1371/journal.pone.0168889 PG 13 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EH2TP UT WOS:000391621500025 PM 28052085 ER PT J AU Jia, S Shen, CP Yuan, CZ Adachi, I Aihara, H Al Said, S Asner, DM Aushev, T Ayad, R Babu, V Badhrees, I Bakich, AM Bansal, V Barberio, E Behera, P Bhuyan, B Biswal, J Bonvicini, G Bozek, A Bracko, M Browder, TE Cervenkov, D Chang, P Chekelian, V Chen, A Cheon, BG Chilikin, K Cho, K Choi, SK Choi, Y Cinabro, D Dash, N Di Carlo, S Dolezal, Z Drasal, Z Dutta, D Eidelman, S Farhat, H Fast, JE Ferber, T Fulsom, BG Gaur, V Gabyshev, N Garmash, A Gillard, R Goldenzweig, P Golob, B Haba, J Hara, T Hayasaka, K Hayashii, H Hedges, MT Hou, WS Iijima, T Inami, K Inguglia, G Ishikawa, A Itoh, R Jaegle, I Joffe, D Joo, KK Julius, T Kang, KH Katrenko, P Kawasaki, T Kichimi, H Kiesling, C Kim, DY Kim, HJ Kim, JB Kim, KT Kim, MJ Kim, SH Kim, YJ Kodys, P Korpar, S Kotchetkov, D Krizan, P Krokovny, P Kuhr, T Kulasiri, R Kuzmin, A Kwon, YJ Lange, JS Li, CH Li, L Li, Y Gioi, LL Libby, J Liventsev, D Lubej, M Luo, T Masuda, M Matsuda, T Matvienko, D Miyabayashi, K Miyata, H Mizuk, R Moon, HK Mori, T Nakao, M Nanut, T Nath, KJ Natkaniec, Z Nayak, M Niiyama, M Nisar, NK Nishida, S Ogawa, S Okuno, S Ono, H Onuki, Y Ostrowicz, W Pakhlova, G Pal, B Park, CS Park, H Pestotnik, R Piilonen, LE Pulvermacher, C Ritter, M Rostomyan, A Sakai, Y Sandilya, S Santelj, L Sanuki, T Savinov, V Schneider, O Schnell, G Schwanda, C Seino, Y Senyo, K Sevior, ME Shebalin, V Shibata, TA Shiu, JG Shwartz, B Simon, F Sokolov, A Solovieva, E Staric, M Strube, JF Sumihama, M Sumiyoshi, T Suzuki, K Takizawa, M Tamponi, U Tanida, K Tenchini, F Uchida, M Uglov, T Unno, Y Uno, S Urquijo, P Usov, Y Van Hulse, C Varner, G Vorobyev, V Wang, CH Wang, MZ Wang, P Watanabe, Y Widmann, E Won, E Yamashita, Y Ye, H Yelton, J Zhang, ZP Zhilich, V Zhukova, V Zhulanov, V Zupanc, A AF Jia, S. Shen, C. P. Yuan, C. Z. Adachi, I. Aihara, H. Al Said, S. Asner, D. M. Aushev, T. Ayad, R. Babu, V. Badhrees, I. Bakich, A. M. Bansal, V. Barberio, E. Behera, P. Bhuyan, B. Biswal, J. Bonvicini, G. Bozek, A. Bracko, M. Browder, T. E. Cervenkov, D. Chang, P. Chekelian, V. Chen, A. Cheon, B. G. Chilikin, K. Cho, K. Choi, S. -K. Choi, Y. Cinabro, D. Dash, N. Di Carlo, S. Dolezal, Z. Drasal, Z. Dutta, D. Eidelman, S. Farhat, H. Fast, J. E. Ferber, T. Fulsom, B. G. Gaur, V. Gabyshev, N. Garmash, A. Gillard, R. Goldenzweig, P. Golob, B. Haba, J. Hara, T. Hayasaka, K. Hayashii, H. Hedges, M. T. Hou, W. -S. Iijima, T. Inami, K. Inguglia, G. Ishikawa, A. Itoh, R. Jaegle, I. Joffe, D. Joo, K. K. Julius, T. Kang, K. H. Katrenko, P. Kawasaki, T. Kichimi, H. Kiesling, C. Kim, D. Y. Kim, H. J. Kim, J. B. Kim, K. T. Kim, M. J. Kim, S. H. Kim, Y. J. Kodys, P. Korpar, S. Kotchetkov, D. Krizan, P. Krokovny, P. Kuhr, T. Kulasiri, R. Kuzmin, A. Kwon, Y. -J. Lange, J. S. Li, C. H. Li, L. Li, Y. Gioi, L. Li Libby, J. Liventsev, D. Lubej, M. Luo, T. Masuda, M. Matsuda, T. Matvienko, D. Miyabayashi, K. Miyata, H. Mizuk, R. Moon, H. K. Mori, T. Nakao, M. Nanut, T. Nath, K. J. Natkaniec, Z. Nayak, M. Niiyama, M. Nisar, N. K. Nishida, S. Ogawa, S. Okuno, S. Ono, H. Onuki, Y. Ostrowicz, W. Pakhlova, G. Pal, B. Park, C. -S. Park, H. Pestotnik, R. Piilonen, L. E. Pulvermacher, C. Ritter, M. Rostomyan, A. Sakai, Y. Sandilya, S. Santelj, L. Sanuki, T. Savinov, V. Schneider, O. Schnell, G. Schwanda, C. Seino, Y. Senyo, K. Sevior, M. E. Shebalin, V. Shibata, T. -A. Shiu, J. -G. Shwartz, B. Simon, F. Sokolov, A. Solovieva, E. Staric, M. Strube, J. F. Sumihama, M. Sumiyoshi, T. Suzuki, K. Takizawa, M. Tamponi, U. Tanida, K. Tenchini, F. Uchida, M. Uglov, T. Unno, Y. Uno, S. Urquijo, P. Usov, Y. Van Hulse, C. Varner, G. Vorobyev, V. Wang, C. H. Wang, M. -Z. Wang, P. Watanabe, Y. Widmann, E. Won, E. Yamashita, Y. Ye, H. Yelton, J. Zhang, Z. P. Zhilich, V. Zhukova, V. Zhulanov, V. Zupanc, A. CA Belle Collaboration TI Search for the 0(--) glueball in Upsilon(1S) and Upsilon(2S) decays SO PHYSICAL REVIEW D LA English DT Article ID BELLE; IDENTIFICATION; KEKB AB We report the first search for the J(PC) = 0(--) glueball in Upsilon(1S) and Upsilon(2S) decays with data samples of (102 +/- 2) x 10(6) and (158 +/- 4) x 10(6) events, respectively, collected with the Belle detector. No significant signals are observed in any of the proposed production modes, and the 90% credibility level upper limits on their branching fractions in Upsilon(1S) and Upsilon(2S) decays are obtained. The inclusive branching fractions of the Upsilon(1S) and Upsilon(2S) decays into final states with chi(c1) are measured to be B(Upsilon(1S) -> chi(c1) + anything) = (1.90 +/- 0.43(stat) +/- 0.14(syst) x 10(-4) with an improved precision over prior measurements and B Upsilon(2S) -> chi(c1) + anything) = (2.24 +/- 0.44(stat) +/- 0.20(syst) x 10(-4) for the first time. C1 [Schnell, G.; Van Hulse, C.] Univ Basque Country UPV EHU, Bilbao 48080, Spain. [Jia, S.; Shen, C. P.] Beihang Univ, Beijing 100191, Peoples R China. [Eidelman, S.; Gabyshev, N.; Garmash, A.; Krokovny, P.; Kuzmin, A.; Matvienko, D.; Shebalin, V.; Shwartz, B.; Usov, Y.; Vorobyev, V.; Zhilich, V.; Zhulanov, V.] Budker Inst Nucl Phys SB RAS, Novosibirsk 630090, Russia. [Cervenkov, D.; Dolezal, Z.; Drasal, Z.; Kodys, P.] Charles Univ Prague, Fac Math & Phys, CR-12116 Prague, Czech Republic. [Joo, K. K.] Chonnam Natl Univ, Kwangju 660701, South Korea. [Pal, B.; Sandilya, S.] Univ Cincinnati, Cincinnati, OH 45221 USA. [Ferber, T.; Inguglia, G.; Rostomyan, A.; Ye, H.] DESY, D-22607 Hamburg, Germany. [Jaegle, I.; Yelton, J.] Univ Florida, Gainesville, FL 32611 USA. [Lange, J. S.] Justus Liebig Univ Giessen, D-35392 Giessen, Germany. [Sumihama, M.] Gifu Univ, Gifu 5011193, Japan. [Adachi, I.; Haba, J.; Hara, T.; Itoh, R.; Nakao, M.; Nishida, S.; Sakai, Y.; Uno, S.] SOKENDAI Grad Univ Adv Studies, Hayama 2400193, Japan. [Choi, S. -K.] Gyeongsang Natl Univ, Chinju 660701, South Korea. [Cheon, B. G.; Kim, S. H.; Unno, Y.] Hanyang Univ, Seoul 133791, South Korea. [Browder, T. E.; Hedges, M. T.; Kotchetkov, D.; Varner, G.] Univ Hawaii, Honolulu, HI 96822 USA. [Adachi, I.; Haba, J.; Hara, T.; Itoh, R.; Kichimi, H.; Liventsev, D.; Nakao, M.; Nayak, M.; Nishida, S.; Pulvermacher, C.; Sakai, Y.; Santelj, L.; Uno, S.] High Energy Accelerator Res Org KEK, Tsukuba, Ibaraki 3050801, Japan. [Takizawa, M.] High Energy Accelerator Res Org KEK, KEK Theory Ctr, J PARC Branch, Tsukuba, Ibaraki 3050801, Japan. [Schnell, G.] Basque Fdn Sci, Ikerbasque, Bilbao 48013, Spain. [Dash, N.] Indian Inst Technol Bhubaneswar, Satya Nagar 751007, Orissa, India. [Bhuyan, B.; Nath, K. J.] Indian Inst Technol Guwahati, Gauhati 781039, Assam, India. [Behera, P.; Libby, J.] Indian Inst Technol, Madras 600036, Tamil Nadu, India. [Yuan, C. Z.; Wang, P.] Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China. [Schwanda, C.] Inst High Energy Phys, A-1050 Vienna, Austria. [Sokolov, A.] Inst High Energy Phys, Protvino 142281, Russia. [Tamponi, U.] INFN Sez Torino, I-10125 Turin, Italy. [Tanida, K.] Japan Atom Energy Agcy, Adv Sci Res Ctr, Naka, Ibaraki 3191195, Japan. [Biswal, J.; Bracko, M.; Golob, B.; Korpar, S.; Krizan, P.; Lubej, M.; Nanut, T.; Pestotnik, R.; Staric, M.; Zupanc, A.] J Stefan Inst, Ljubljana 1000, Slovenia. [Okuno, S.; Watanabe, Y.] Kanagawa Univ, Yokohama, Kanagawa 2218686, Japan. [Goldenzweig, P.] Karlsruher Inst Technol, Inst Expt Kernphys, D-76131 Karlsruhe, Germany. [Joffe, D.; Kulasiri, R.] Kennesaw State Univ, Kennesaw, GA 30144 USA. [Badhrees, I.] King Abdulaziz City Sci & Technol, Riyadh 11442, Saudi Arabia. [Al Said, S.] King Abdulaziz Univ, Fac Sci, Dept Phys, Jeddah 21589, Saudi Arabia. [Cho, K.; Kim, Y. J.] Korea Inst Sci & Technol Informat, Daejeon 305806, South Korea. [Kim, J. B.; Kim, K. T.; Moon, H. K.; Won, E.] Korea Univ, Seoul 136713, South Korea. [Niiyama, M.] Kyoto Univ, Kyoto 6068502, Japan. [Kang, K. H.; Kim, H. J.; Kim, M. J.; Park, H.] Kyungpook Natl Univ, Daegu 702701, South Korea. [Schneider, O.] Ecole Polytech Fed Lausanne, CH-1015 Lausanne, Switzerland. [Chilikin, K.; Katrenko, P.; Mizuk, R.; Pakhlova, G.; Solovieva, E.; Uglov, T.] Russian Acad Sci, PN Lebedev Phys Inst, Moscow 119991, Russia. [Golob, B.; Krizan, P.; Zupanc, A.] Univ Ljubljana, Fac Math & Phys, Ljubljana 1000, Slovenia. [Kuhr, T.; Ritter, M.] Ludwig Maximilians Univ Munchen, D-80539 Munich, Germany. [Bracko, M.; Korpar, S.] Univ Maribor, SLO-2000 Maribor, Slovenia. [Chekelian, V.; Kiesling, C.; Gioi, L. Li; Simon, F.] Max Planck Inst Phys & Astrophys, D-80805 Munich, Germany. [Barberio, E.; Julius, T.; Li, C. H.; Sevior, M. E.; Tenchini, F.; Urquijo, P.] Univ Melbourne, Sch Phys, Melbourne, Vic 3010, Australia. [Matsuda, T.] Miyazaki Univ, Miyazaki 8892192, Japan. [Chilikin, K.; Mizuk, R.; Zhukova, V.] Moscow Phys Engn Inst, Moscow 115409, Russia. [Aushev, T.; Katrenko, P.; Mizuk, R.; Pakhlova, G.; Solovieva, E.; Uglov, T.] Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Moscow Region, Russia. [Iijima, T.; Inami, K.; Mori, T.] Nagoya Univ, Grad Sch Sci, Nagoya, Aichi 4648602, Japan. [Iijima, T.] Nagoya Univ, Kobayashi Maskawa Inst, Nagoya, Aichi 4648602, Japan. [Hayashii, H.; Miyabayashi, K.] Nara Womens Univ, Nara 6308506, Japan. [Chen, A.] Natl Cent Univ, Chungli 32054, Taiwan. [Wang, C. H.] Natl United Univ, Miaoli 36003, Taiwan. [Chang, P.; Hou, W. -S.; Shiu, J. -G.; Wang, M. -Z.] Natl Taiwan Univ, Dept Phys, Taipei 10617, Taiwan. [Bozek, A.; Natkaniec, Z.; Ostrowicz, W.] H Niewodniczanski Inst Nucl Phys, PL-31342 Krakow, Poland. [Ono, H.; Yamashita, Y.] Nippon Dent Univ, Niigata 9518580, Japan. [Hayasaka, K.; Kawasaki, T.; Miyata, H.; Ono, H.; Seino, Y.] Niigata Univ, Niigata 9502181, Japan. [Eidelman, S.; Gabyshev, N.; Garmash, A.; Krokovny, P.; Kuzmin, A.; Matvienko, D.; Shebalin, V.; Shwartz, B.; Usov, Y.; Vorobyev, V.; Zhilich, V.; Zhulanov, V.] Novosibirsk State Univ, Novosibirsk 630090, Russia. [Asner, D. M.; Bansal, V.; Fast, J. E.; Fulsom, B. G.; Strube, J. F.] Pacific Northwest Natl Lab, Richland, WA 99352 USA. [Luo, T.; Nisar, N. K.; Savinov, V.] Univ Pittsburgh, Pittsburgh, PA 15260 USA. [Takizawa, M.] RIKEN, Nishina Ctr, Theoret Res Div, Wako, Saitama 3510198, Japan. [Li, L.; Zhang, Z. P.] Univ Sci & Technol China, Hefei 230026, Peoples R China. [Takizawa, M.] Showa Pharmaceut Univ, Tokyo 1948543, Japan. [Kim, D. Y.] Soongsil Univ, Seoul 156743, South Korea. [Suzuki, K.; Widmann, E.] Stefan Meyer Inst Subat Phys, A-1090 Vienna, Austria. [Choi, Y.] Sungkyunkwan Univ, Suwon 440746, South Korea. [Bakich, A. M.] Univ Sydney, Sch Phys, Sydney, NSW 2006, Australia. [Al Said, S.; Ayad, R.; Badhrees, I.] Univ Tabuk, Fac Sci, Dept Phys, Tabuk 71451, Saudi Arabia. [Babu, V.; Dutta, D.; Gaur, V.] Inst Fundamental Res, Bombay 400005, Maharashtra, India. [Simon, F.] Tech Univ Munich, Excellence Cluster Universe, D-85748 Garching, Germany. [Ogawa, S.] Toho Univ, Funabashi, Chiba 2748510, Japan. [Ishikawa, A.; Sanuki, T.] Tohoku Univ, Dept Phys, Sendai, Miyagi 9808578, Japan. [Masuda, M.] Univ Tokyo, Earthquake Res Inst, Tokyo 1130032, Japan. [Aihara, H.; Onuki, Y.] Univ Tokyo, Dept Phys, Tokyo 1130033, Japan. [Shibata, T. -A.; Uchida, M.] Tokyo Inst Technol, Tokyo 1528550, Japan. [Sumiyoshi, T.] Tokyo Metropolitan Univ, Tokyo 1920397, Japan. [Tamponi, U.] Univ Turin, I-10124 Turin, Italy. [Li, Y.; Liventsev, D.; Piilonen, L. E.] Virginia Polytech Inst & State Univ, Blacksburg, VA 24061 USA. [Bonvicini, G.; Cinabro, D.; Di Carlo, S.; Farhat, H.; Gillard, R.; Nayak, M.] Wayne State Univ, Detroit, MI 48202 USA. [Senyo, K.] Yamagata Univ, Yamagata 9908560, Japan. [Kwon, Y. -J.; Park, C. -S.] Yonsei Univ, Seoul 120749, South Korea. RP Jia, S (reprint author), Beihang Univ, Beijing 100191, Peoples R China. RI Pakhlova, Galina/C-5378-2014; Cervenkov, Daniel/D-2884-2017; Widmann, Eberhard/G-2545-2011; Faculty of, Sciences, KAU/E-7305-2017; Solovieva, Elena/B-2449-2014 OI Pakhlova, Galina/0000-0001-7518-3022; Cervenkov, Daniel/0000-0002-1865-741X; Widmann, Eberhard/0000-0003-0486-6023; Solovieva, Elena/0000-0002-5735-4059 FU Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan; Japan Society for the Promotion of Science (JSPS); Tau-Lepton Physics Research Center of Nagoya University; Australian Research Council; Austrian Science Fund [P 26794-N20]; National Natural Science Foundation of China [10575109, 10775142, 10875115, 11175187, 11475187, 11521505, 11575017]; Chinese Academy of Science Center for Excellence in Particle Physics; Ministry of Education, Youth and Sports of the Czech Republic [LG14034]; Carl Zeiss Foundation; Deutsche Forschungsgemeinschaft; VolkswagenStiftung; Department of Science and Technology of India; Istituto Nazionale di Fisica Nucleare of Italy; WCU program of the Ministry of Education, National Research Foundation (NRF) of Korea [2011-0029457, 2012-0008143, 2014R1A2A2A01005286, 2014R1A2A2A01002734, 2015R1A2A2A01003280, 2015H1A2A1033649, 2016R1D1A1B01010135, 2016K1A3A7A09005603, 2016K1A3A7A09005604, 2016R1D1A1B02012900, 2016K1A3A7A09005606, NRF-2013K1A3A7A06056592]; Brain Korea 21-Plus program; Polish Ministry of Science and Higher Education; Ministry of Education and Science of the Russian Federation; Russian Foundation for Basic Research; Slovenian Research Agency; Euskal Herriko Unibertsitatea (UPV/EHU) under program (Spain) [UFI 11/55]; Swiss National Science Foundation; Ministry of Education of Taiwan; Ministry of Science and Technology of Taiwan; U.S. Department of Energy; National Science Foundation; Ikerbasque; Excellence Cluster Universe; Radiation Science Research Institute; National Science Center; Basque Foundation for Science FX We thank the KEKB group for the excellent operation of the accelerator; the KEK cryogenics group for the efficient operation of the solenoid; and the KEK computer group, the National Institute of Informatics, and the PNNL/EMSL computing group for valuable computing and SINET5 network support. We acknowledge support from the Ministry of Education, Culture, Sports, Science, and Technology (MEXT) of Japan, the Japan Society for the Promotion of Science (JSPS), and the Tau-Lepton Physics Research Center of Nagoya University; the Australian Research Council; Austrian Science Fund under Grant No. P 26794-N20; the National Natural Science Foundation of China under Contracts No. 10575109, No. 10775142, No. 10875115, No. 11175187, No. 11475187, No. 11521505, and No. 11575017; the Chinese Academy of Science Center for Excellence in Particle Physics; the Ministry of Education, Youth and Sports of the Czech Republic under Contract No. LG14034; the Carl Zeiss Foundation, the Deutsche Forschungsgemeinschaft, the Excellence Cluster Universe, and the VolkswagenStiftung; the Department of Science and Technology of India; the Istituto Nazionale di Fisica Nucleare of Italy; the WCU program of the Ministry of Education, National Research Foundation (NRF) of Korea Grants No. 2011-0029457, No. 2012-0008143, No. 2014R1A2A2A01005286, No. 2014R1A2A2A01002734, No. 2015R1A2A2A01003280, No. 2015H1A2A1033649, No. 2016R1D1A1B01010135, No. 2016K1A3A7A09005603, No. 2016K1A3A7A09005604, No. 2016R1D1A1B02012900, No. 2016K1A3A7A09005606, No. NRF-2013K1A3A7A06056592; the Brain Korea 21-Plus program and Radiation Science Research Institute; the Polish Ministry of Science and Higher Education and the National Science Center; the Ministry of Education and Science of the Russian Federation and the Russian Foundation for Basic Research; the Slovenian Research Agency; Ikerbasque, Basque Foundation for Science and the Euskal Herriko Unibertsitatea (UPV/EHU) under program UFI 11/55 (Spain); the Swiss National Science Foundation; the Ministry of Education and the Ministry of Science and Technology of Taiwan; and the U.S. Department of Energy and the National Science Foundation. NR 22 TC 0 Z9 0 U1 5 U2 5 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2470-0010 EI 2470-0029 J9 PHYS REV D JI Phys. Rev. D PD JAN 4 PY 2017 VL 95 IS 1 AR 012001 DI 10.1103/PhysRevD.95.012001 PG 13 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA EG8NK UT WOS:000391313700001 ER PT J AU Lee, J Lee, W Wehmeyer, G Dhuey, S Olynick, DL Cabrini, S Dames, C Urban, JJ Yang, PD AF Lee, Jaeho Lee, Woochul Wehmeyer, Geoff Dhuey, Scott Olynick, Deirdre L. Cabrini, Stefano Dames, Chris Urban, Jeffrey J. Yang, Peidong TI Investigation of phonon coherence and backscattering using silicon nanomeshes SO NATURE COMMUNICATIONS LA English DT Article ID THERMAL-CONDUCTIVITY; BOUNDARY SCATTERING; HEAT-CONDUCTION; TEMPERATURE; TRANSPORT; SUPERLATTICES; NANOWIRES; CRYSTALS; FILMS AB Phonons can display both wave-like and particle-like behaviour during thermal transport. While thermal transport in silicon nanomeshes has been previously interpreted by phonon wave effects due to interference with periodic structures, as well as phonon particle effects including backscattering, the dominant mechanism responsible for thermal conductivity reductions below classical predictions still remains unclear. Here we isolate the wave-related coherence effects by comparing periodic and aperiodic nanomeshes, and quantify the backscattering effect by comparing variable-pitch nanomeshes. We measure identical (within 6% uncertainty) thermal conductivities for periodic and aperiodic nanomeshes of the same average pitch, and reduced thermal conductivities for nanomeshes with smaller pitches. Ray tracing simulations support the measurement results. We conclude phonon coherence is unimportant for thermal transport in silicon nanomeshes with periodicities of 100 nm and higher and temperatures above 14 K, and phonon backscattering, as manifested in the classical size effect, is responsible for the thermal conductivity reduction. C1 [Lee, Jaeho; Lee, Woochul; Yang, Peidong] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Lee, Jaeho; Yang, Peidong] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Lee, Jaeho] Univ Calif Irvine, Dept Mech & Aerosp Engn, Irvine, CA 92697 USA. [Lee, Woochul; Dhuey, Scott; Olynick, Deirdre L.; Cabrini, Stefano; Urban, Jeffrey J.] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Wehmeyer, Geoff; Dames, Chris] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA. [Yang, Peidong] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Yang, Peidong] Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. RP Yang, PD (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Yang, PD (reprint author), Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.; Urban, JJ (reprint author), Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.; Dames, C (reprint author), Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA.; Yang, PD (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.; Yang, PD (reprint author), Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. EM cdames@berkeley.edu; jjurban@lbl.gov; p_yang@berkeley.edu FU Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy [DE-AC02-05CH11231]; NSF GRFP [1106400] FX We thank Dr Kedar Hippalgaonkar, Dr Hungta Wang and Dr Jongwoo Lim for their contributions to the device fabrication. This work was supported by Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Work at the Molecular Foundry was supported by Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. This work was also supported by NSF GRFP (Grant No. 1106400). NR 50 TC 2 Z9 2 U1 19 U2 19 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 4 PY 2017 VL 8 AR 14054 DI 10.1038/ncomms14054 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EG6ZT UT WOS:000391195600001 PM 28051081 ER PT J AU Menezes, AA Vilardi, RF Arkin, AP Cohen, MJ AF Menezes, Amor A. Vilardi, Ryan F. Arkin, Adam P. Cohen, Mitchell J. TI Targeted clinical control of trauma patient coagulation through a thrombin dynamics model SO SCIENCE TRANSLATIONAL MEDICINE LA English DT Article ID TRANSFUSION AB We present a methodology for personalizing the clinical treatment of severely injured patients with acute traumatic coagulopathy (ATC), an endogenous biological response of impaired coagulation that occurs early after trauma and shock and that is associated with increased bleeding, morbidity, and mortality. Despite biological characterization of ATC, it is not easily or rapidly diagnosed, not always captured by slow laboratory testing, and not accurately represented by coagulation models. This lack of knowledge, combined with the inherent time pressures of trauma treatment, forces surgeons to treat ATC patients according to empirical resuscitation protocols. These entail transfusing large volumes of poorly characterized, nontargeted blood products that are not tailored to an individual, the injury, or coagulation dynamics. Massive transfusion mortality remains at 40 to 70% in the best of trauma centers. As an alternative to blunt treatments, time-consuming tests, and mechanistic models, we used dynamical systems theory to create a simple, biologically meaningful, and highly accurate model that (i) quickly forecasts a driver of downstream coagulation, thrombin concentration after tissue factor stimulation, using rapidly measurable concentrations of blood protein factors and (ii) determines the amounts of additional coagulation factors needed to rectify the predicted thrombin dynamics and potentially remedy ATC. We successfully demonstrate in vitro thrombin control consistent with the model. Compared to another model, we decreased the mean errors in two key trauma patient parameters: peak thrombin concentration after tissue factor stimulation and the time until this peak occurs. Our methodology helps to advance individualized resuscitation of trauma-induced coagulation deficits. C1 [Menezes, Amor A.; Arkin, Adam P.] Univ Calif Berkeley, Calif Inst Quantitat Biosci, 2151 Berkeley Way, Berkeley, CA 94704 USA. [Menezes, Amor A.; Arkin, Adam P.] EO Lawrence Berkeley Natl Lab, Environm Genom & Syst Biol Div, 1 Cyclotron Rd,Mailstop 955-512L, Berkeley, CA 94720 USA. [Vilardi, Ryan F.] Univ Calif San Francisco, Dept Lab Med, 505 Parnassus Ave, San Francisco, CA 94143 USA. [Arkin, Adam P.] Univ Calif Berkeley, Dept Bioengn, 2151 Berkeley Way, Berkeley, CA 94704 USA. [Cohen, Mitchell J.] Denver Hlth Med Ctr, Dept Surg, 777 Bannock St, Denver, CO 80204 USA. [Cohen, Mitchell J.] Univ Colorado, Dept Surg, 12631 East 17th Ave,C-305, Aurora, CO 80045 USA. RP Arkin, AP (reprint author), Univ Calif Berkeley, Calif Inst Quantitat Biosci, 2151 Berkeley Way, Berkeley, CA 94704 USA.; Arkin, AP (reprint author), EO Lawrence Berkeley Natl Lab, Environm Genom & Syst Biol Div, 1 Cyclotron Rd,Mailstop 955-512L, Berkeley, CA 94720 USA.; Arkin, AP (reprint author), Univ Calif Berkeley, Dept Bioengn, 2151 Berkeley Way, Berkeley, CA 94704 USA.; Cohen, MJ (reprint author), Denver Hlth Med Ctr, Dept Surg, 777 Bannock St, Denver, CO 80204 USA.; Cohen, MJ (reprint author), Univ Colorado, Dept Surg, 12631 East 17th Ave,C-305, Aurora, CO 80045 USA. EM aparkin@lbl.gov; mitchell.cohen@dhha.org OI Menezes, Amor/0000-0003-3923-5766 FU Department of Defense [DOD W911NF-10-1-0384]; NIH [1 UM1 HL120877] FX This study was supported by the Department of Defense (DOD W911NF-10-1-0384) and the NIH (1 UM1 HL120877). NR 21 TC 0 Z9 0 U1 3 U2 3 PU AMER ASSOC ADVANCEMENT SCIENCE PI WASHINGTON PA 1200 NEW YORK AVE, NW, WASHINGTON, DC 20005 USA SN 1946-6234 EI 1946-6242 J9 SCI TRANSL MED JI Sci. Transl. Med. PD JAN 4 PY 2017 VL 9 IS 371 AR eaaf5045 DI 10.1126/scitranslmed.aaf5045 PG 11 WC Cell Biology; Medicine, Research & Experimental SC Cell Biology; Research & Experimental Medicine GA EG5UZ UT WOS:000391111500003 ER PT J AU Wu, WZ Yenkie, K Maravelias, CT AF Wu, Wenzhao Yenkie, Kirti Maravelias, Christos T. TI A superstructure-based framework for bio-separation network synthesis SO COMPUTERS & CHEMICAL ENGINEERING LA English DT Article DE Mixed integer nonlinear programing; Process optimization; Global optimization; Renewable chemicals ID PHARMACEUTICAL PRODUCT DEVELOPMENT; CHEMICAL REACTOR NETWORKS; GLOBAL OPTIMIZATION; FLOWSHEET OPTIMIZATION; SURROGATE MODELS; FUTURE BIOREFINERIES; SYSTEMATIC DESIGN; HEAT INTEGRATION; LACTIC-ACID; BIOMASS AB Modern biotechnologies enable the production of chemicals using engineered microorganisms. However, the cost of downstream recovery and purification steps is high, which means that the feasibility of bio-based chemicals production depends heavily on the synthesis of cost-effective separation networks. To this end, we develop a superstructure-based framework for bio-separation network synthesis. Based on general separation principles and insights obtained from industrial processes for specific products, we first identify four separation stages: cell treatment, product phase isolation, concentration and purification, and refinement. For each stage, we systematically implement a set of connectivity rules to develop stage-superstructures, all of which are then integrated to generate a general superstructure that accounts for all types of chemicals that can be produced using microorganisms. We further develop a superstructure reduction method to solve specific instances, based on product attributes, technology availability, case-specific considerations, and final product stream specifications. A general optimization model, including short-cut models for all technologies, is formulated. The proposed framework enables preliminary synthesis and analysis of bio-separation networks, and thus estimation of separation costs. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Maravelias, Christos T.] Univ Wisconsin Madison, Dept Chem & Biol Engn, Madison, WI 53706 USA. Univ Wisconsin Madison, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53706 USA. RP Maravelias, CT (reprint author), Univ Wisconsin Madison, Dept Chem & Biol Engn, Madison, WI 53706 USA. EM maravelias@wisc.edu FU National Science Foundation through Emerging Frontiers in Research and Innovation program [EFRI-1240268]; DOE Great Lakes Bioenergy Research Center (DOE Office of Science BER) [DE-FC02-07ER64494] FX This work was funded by National Science Foundation through the Emerging Frontiers in Research and Innovation program (EFRI-1240268), and the DOE Great Lakes Bioenergy Research Center (DOE Office of Science BER DE-FC02-07ER64494). NR 109 TC 1 Z9 1 U1 11 U2 11 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0098-1354 EI 1873-4375 J9 COMPUT CHEM ENG JI Comput. Chem. Eng. PD JAN 4 PY 2017 VL 96 BP 1 EP 17 DI 10.1016/j.compchemeng.2016.10.007 PG 17 WC Computer Science, Interdisciplinary Applications; Engineering, Chemical SC Computer Science; Engineering GA ED9DA UT WOS:000389169200001 ER PT J AU Wallen, JR Zhang, H Weis, C Cui, WD Foster, BM Ho, CMW Hammel, M Tainer, JA Gross, ML Ellenberger, T AF Wallen, Jamie R. Zhang, Hao Weis, Caroline Cui, Weidong Foster, Brittni M. Ho, Chris M. W. Hammel, Michal Tainer, John A. Gross, Michael L. Ellenberger, Tom TI Hybrid Methods Reveal Multiple Flexibly Linked DNA Polymerases within the Bacteriophage T7 Replisome SO STRUCTURE LA English DT Article ID X-RAY-SCATTERING; GENE 4 PROTEIN; CRYSTAL-STRUCTURE; REPLICATION MACHINERY; HEXAMER FORMATION; HELICASE-PRIMASE; PRIMING COMPLEX; HIGH-THROUGHPUT; ASSEMBLIES; HYDROLYSIS AB The physical organization of DNA enzymes at a replication fork enables efficient copying of two antiparallel DNA strands, yet dynamic protein interactions within the replication complex complicate replisome structural studies. We employed a combination of crystallographic, native mass spectrometry and small-angle X-ray scattering experiments to capture alternative structures of a model replication system encoded by bacteriophage T7. Two molecules of DNA polymerase bind the ring-shaped primase-helicase in a conserved orientation and provide structural insight into how the acidic C-terminal tail of the primase-helicase contacts the DNA polymerase to facilitate loading of the polymerase onto DNA. A third DNA polymerase binds the ring in an offset manner that may enable polymerase exchange during replication. Alternative polymerase binding modes are also detected by small-angle X-ray scattering withDNA substrates present. Our collective results unveil complex motions within T7 replisome higher-order structures that are underpinned by multivalent protein-protein interactions with functional implications. C1 [Wallen, Jamie R.; Foster, Brittni M.] Western Carolina Univ, Dept Chem Phys, Cullowhee, NC 28723 USA. [Zhang, Hao; Cui, Weidong; Gross, Michael L.] Washington Univ, Dept Chem, St Louis, MO 63130 USA. [Weis, Caroline; Hammel, Michal; Tainer, John A.] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging, Berkeley, CA 94720 USA. [Ho, Chris M. W.; Ellenberger, Tom] Washington Univ, Sch Med, Dept Biochem & Mol Biophys, St Louis, MO 63110 USA. [Tainer, John A.] MD Anderson Canc Ctr, Dept Mol & Cellular Oncol, Houston, TX 77054 USA. RP Wallen, JR (reprint author), Western Carolina Univ, Dept Chem Phys, Cullowhee, NC 28723 USA.; Ellenberger, T (reprint author), Washington Univ, Sch Med, Dept Biochem & Mol Biophys, St Louis, MO 63110 USA. EM jamiewallen@email.wcu.edu; tome@biochem.wustl.edu FU NIH [GM055390, GM105404, GM103422, CA092584]; U.S. Department of Energy [DE-SC0001035]; U.S. Department of Energy; Robert A. Welch Chemistry Chair; Cancer Prevention and Research Institute of Texas; University of Texas STARs program FX This work was supported by grants from the NIH (GM055390 to T.E., GM105404 to M.H. and J.A.T., GM103422 to M.L.G., and CA092584 to J.A.T. and T.E.) and the U.S. Department of Energy (DE-SC0001035 to M.L.G). Native MS studies were conducted at the Mass Spectrometry Facility with partial support of the Photosynthetic Antenna Research Center, an Energy Frontier Research Center funded by the U.S. Department of Energy. J.A.T. acknowledges added support of a Robert A. Welch Chemistry Chair, plus startup funds from the Cancer Prevention and Research Institute of Texas, and the University of Texas STARs program. Efforts to combine SAXS and crystallography at the SIBYLS beamline of the Advanced Light Source (Lawrence Berkeley National Laboratory) were supported in part by United States Department of Energy program IDAT. We thank our many colleagues for creative ideas and advice. NR 49 TC 1 Z9 1 U1 1 U2 1 PU CELL PRESS PI CAMBRIDGE PA 600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA SN 0969-2126 EI 1878-4186 J9 STRUCTURE JI Structure PD JAN 3 PY 2017 VL 25 IS 1 BP 157 EP 166 DI 10.1016/j.str.2016.11.019 PG 10 WC Biochemistry & Molecular Biology; Biophysics; Cell Biology SC Biochemistry & Molecular Biology; Biophysics; Cell Biology GA EO4YY UT WOS:000396701400015 PM 28052235 ER PT J AU Biswas, R Wilson, CM Giannone, RJ Klingeman, DM Rydzak, T Shah, MB Hettich, RL Brown, SD Guss, AM AF Biswas, Ranjita Wilson, Charlotte M. Giannone, Richard J. Klingeman, Dawn M. Rydzak, Thomas Shah, Manesh B. Hettich, Robert L. Brown, Steven D. Guss, Adam M. TI Improved growth rate in Clostridium thermocellum hydrogenase mutant via perturbed sulfur metabolism SO BIOTECHNOLOGY FOR BIOFUELS LA English DT Article DE Cellulosic ethanol; Clostridium thermocellum; Redox balance; Metabolic engineering; Sulfate reduction ID PEPTIDE IDENTIFICATION; LYSINE ACETYLATION; ETHANOL YIELDS; ATCC 27405; CELLULOSE; PROFILES; ENZYME; TRANSFORMATION; DEHYDROGENASE; DESULFOVIBRIO AB Background: Metabolic engineering is a commonly used approach to develop organisms for an industrial function, but engineering aimed at improving one phenotype can negatively impact other phenotypes. This lack of robustness can prove problematic. Cellulolytic bacterium Clostridium thermocellum is able to rapidly ferment cellulose to ethanol and other products. Recently, genes involved in H-2 production, including the hydrogenase maturase Delta hydG and NiFe hydrogenase ech, were deleted from the chromosome of C. thermocellum. While ethanol yield increased, the growth rate of Delta hydG decreased substantially compared to wild type. Results: Addition of 5 mM acetate to the growth medium improved the growth rate in C. thermocellum Delta hydG, whereas wild type remained unaffected. Transcriptomic analysis of the wild type showed essentially no response to the addition of acetate. However, in C. thermocellum Delta hydG, 204 and 56 genes were significantly differentially regulated relative to wild type in the absence and presence of acetate, respectively. Genes, Clo1313_0108-0125, which are predicted to encode a sulfate transport system and sulfate assimilatory pathway, were drastically upregulated in C. thermocellum Delta hydG in the presence of added acetate. A similar pattern was seen with proteomics. Further physiological characterization demonstrated an increase in sulfide synthesis and elimination of cysteine consumption in C. thermocellum Delta hydG. Clostridium thermocellum Delta hydG.ech had a higher growth rate than Delta hydG in the absence of added acetate, and a similar but less pronounced transcriptional and physiological effect was seen in this strain upon addition of acetate. Conclusions: Sulfur metabolism is perturbed in C. thermocellum Delta hydG strains, likely to increase flux through sulfate reduction to act either as an electron sink to balance redox reactions or to offset an unknown deficiency in sulfur assimilation. C1 [Biswas, Ranjita; Wilson, Charlotte M.; Klingeman, Dawn M.; Rydzak, Thomas; Shah, Manesh B.; Brown, Steven D.; Guss, Adam M.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37830 USA. [Biswas, Ranjita; Wilson, Charlotte M.; Giannone, Richard J.; Klingeman, Dawn M.; Rydzak, Thomas; Shah, Manesh B.; Hettich, Robert L.; Brown, Steven D.; Guss, Adam M.] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37830 USA. [Giannone, Richard J.; Hettich, Robert L.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37830 USA. [Biswas, Ranjita] Indian Inst Technol Delhi, Ctr Rural Dev & Technol, Hauz Khas, New Delhi 110016, India. [Guss, Adam M.] One Bethel Valley Rd, Oak Ridge, TN 37831 USA. RP Guss, AM (reprint author), One Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM gussam@ornl.gov FU BioEnergy Science Center, U.S. DOE Bioenergy Research Center - Office of Biological and Environmental Research in the DOE Office of Science; U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility [DE-AC02-05CH11231] FX This work was supported by the BioEnergy Science Center, U.S. DOE Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. The work conducted by the U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility, is supported under Contract No. DE-AC02-05CH11231. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 37 TC 0 Z9 0 U1 1 U2 1 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 1754-6834 J9 BIOTECHNOL BIOFUELS JI Biotechnol. Biofuels PD JAN 3 PY 2017 VL 10 AR 6 DI 10.1186/s13068-016-0684-x PG 10 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EK3RA UT WOS:000393842400006 PM 28053665 ER PT J AU Bredeweg, EL Pomraning, KR Dai, ZY Nielsen, J Kerkhoven, EJ Baker, SE AF Bredeweg, Erin L. Pomraning, Kyle R. Dai, Ziyu Nielsen, Jens Kerkhoven, Eduard J. Baker, Scott E. TI A molecular genetic toolbox for Yarrowia lipolytica SO BIOTECHNOLOGY FOR BIOFUELS LA English DT Article DE Yarrowia lipolytica; GFP localization; Overexpression plasmid; Genome sequence; Tools; Superfolder GFP; Hygromycin B; Protein tagging; Organelle labeling; Isogenic ID YEAST SACCHAROMYCES-CEREVISIAE; FATTY-ACID SYNTHESIS; GREEN FLUORESCENT PROTEIN; HYGROMYCIN-B RESISTANCE; ACETYL-COA CARBOXYLASE; LIPID-ACCUMULATION; ENDOPLASMIC-RETICULUM; NITROGEN-LIMITATION; ESCHERICHIA-COLI; OXIDATIVE STRESS AB Background: Yarrowia lipolytica is an ascomycete yeast used in biotechnological research for its abilities to secrete high concentrations of proteins and accumulate lipids. Genetic tools have been made in a variety of backgrounds with varying similarity to a comprehensively sequenced strain. Results: We have developed a set of genetic and molecular tools in order to expand capabilities of Y. lipolytica for both biological research and industrial bioengineering applications. In this work, we generated a set of isogenic auxotrophic strains with decreased non-homologous end joining for targeted DNA incorporation. Genome sequencing, assembly, and annotation of this genetic background uncovers previously unidentified genes in Y. lipolytica. To complement these strains, we constructed plasmids with Y. lipolytica-optimized superfolder GFP for targeted overexpression and fluorescent tagging. We used these tools to build the "Yarrowia lipolytica Cell Atlas," a collection of strains with endogenous fluorescently tagged organelles in the same genetic background, in order to define organelle morphology in live cells. Conclusions: These molecular and isogenetic tools are useful for live assessment of organelle-specific protein expression, and for localization of lipid biosynthetic enzymes or other proteins in Y. lipolytica. This work provides the Yarrowia community with tools for cell biology and metabolism research in Y. lipolytica for further development of biofuels and natural products. C1 [Bredeweg, Erin L.; Baker, Scott E.] Environm Mol Sci Lab, Earth & Biol Sci Directorate, Richland, WA 99354 USA. [Pomraning, Kyle R.; Dai, Ziyu] Pacific Northwest Natl Labs, Energy & Environm Directorate, Chem & Biol Proc Dev Grp, Richland, WA 99354 USA. [Nielsen, Jens; Kerkhoven, Eduard J.] Chalmers, Dept Biol & Biol Engn, Syst & Synthet Biol, Gothenburg, Sweden. [Nielsen, Jens] Tech Univ Denmark, Ctr Biosustainabil, Novo Nordisk Fdn, Horsholm, Denmark. [Bredeweg, Erin L.; Baker, Scott E.] Battelle EMSL, Dept Energy, 3335 Innovat Blvd, Richland, WA 99354 USA. RP Bredeweg, EL; Baker, SE (reprint author), Battelle EMSL, Dept Energy, 3335 Innovat Blvd, Richland, WA 99354 USA. EM erin.bredeweg@pnnl.gov; scott.baker@pnnl.gov OI Bredeweg, Erin/0000-0001-7827-8342 FU U.S. Department of Energy (DOE), Office of Science, Office of Biological and Environmental Research (OBER), Genomic Science program [DE-SC0008744]; William Wiley postdoctoral fellowship FX This material is based upon work supported by the U.S. Department of Energy (DOE), Office of Science, Office of Biological and Environmental Research (OBER), Genomic Science program, under Award Number DE-SC0008744. Support was also provided by a William Wiley postdoctoral fellowship. NR 137 TC 2 Z9 2 U1 4 U2 4 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 1754-6834 J9 BIOTECHNOL BIOFUELS JI Biotechnol. Biofuels PD JAN 3 PY 2017 VL 10 AR 2 DI 10.1186/s13068-016-0687-7 PG 22 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EK3RA UT WOS:000393842400002 PM 28066508 ER PT J AU Li, M Pu, YQ Yoo, CG Gjersing, E Decker, SR Doeppke, C Shollenberger, T Tschaplinski, TJ Engle, NL Sykes, RW Davis, MF Baxter, HL Mazarei, M Fu, CX Dixon, RA Wang, ZY Stewart, CN Ragauskas, AJ AF Li, Mi Pu, Yunqiao Yoo, Chang Geun Gjersing, Erica Decker, Stephen R. Doeppke, Crissa Shollenberger, Todd Tschaplinski, Timothy J. Engle, Nancy L. Sykes, Robert W. Davis, Mark F. Baxter, Holly L. Mazarei, Mitra Fu, Chunxiang Dixon, Richard A. Wang, Zeng-Yu Stewart, C. Neal, Jr. Ragauskas, Arthur J. TI Study of traits and recalcitrance reduction of field-grown COMT down-regulated switchgrass SO BIOTECHNOLOGY FOR BIOFUELS LA English DT Article DE Switchgrass; Caffeic acid O-methyltransferase; Biomass recalcitrance; Enzymatic hydrolysis; Lignin; Cellulose accessibility ID LIGNOCELLULOSIC BIOMASS; ENZYMATIC-HYDROLYSIS; SIMONS STAIN; CELLULOSIC BIOMASS; LIGNIN CONTENT; DILUTE-ACID; PRETREATMENT; SUBSTRATE; POPULUS; ETHANOL AB Background: The native recalcitrance of plants hinders the biomass conversion process using current biorefinery techniques. Down-regulation of the caffeic acid O-methyltransferase (COMT) gene in the lignin biosynthesis pathway of switchgrass reduced the thermochemical and biochemical conversion recalcitrance of biomass. Due to potential environmental influences on lignin biosynthesis and deposition, studying the consequences of physicochemical changes in field-grown plants without pretreatment is essential to evaluate the performance of lignin-altered plants. We determined the chemical composition, cellulose crystallinity and the degree of its polymerization, molecular weight of hemicellulose, and cellulose accessibility of cell walls in order to better understand the fundamental features of why biomass is recalcitrant to conversion without pretreatment. The most important is to investigate whether traits and features are stable in the dynamics of field environmental effects over multiple years. Results: Field-grown COMT down-regulated plants maintained both reduced cell wall recalcitrance and lignin content compared with the non-transgenic controls for at least 3 seasons. The transgenic switchgrass yielded 35-84% higher total sugar release (enzymatic digestibility or saccharification) from a 72-h enzymatic hydrolysis without pretreatment and also had a 25-32% increase in enzymatic sugar release after hydrothermal pretreatment. The COMT-silenced switchgrass lines had consistently lower lignin content, e.g., 12 and 14% reduction for year 2 and year 3 growing season, respectively, than the control plants. By contrast, the transgenic lines had 7-8% more xylan and galactan contents than the wild-type controls. Gel permeation chromatographic results revealed that the weight-average molecular weights of hemicellulose were 7-11% lower in the transgenic than in the control lines. In addition, we found that silencing of COMT in switchgrass led to 20-22% increased cellulose accessibility as measured by the Simons' stain protocol. No significant changes were observed on the arabinan and glucan contents, cellulose crystallinity, and cellulose degree of polymerization between the transgenic and control plants. With the 2-year comparative analysis, both the control and transgenic lines had significant increases in lignin and glucan contents and hemicellulose molecular weight across the growing seasons. Conclusions: The down-regulation of COMT in switchgrass resulting in a reduced lignin content and biomass recalcitrance is stable in a field-grown trial for at least three seasons. Among the determined affecting factors, the reduced biomass recalcitrance of the COMT-silenced switchgrass, grown in the field conditions for two and three seasons, was likely related to the decreased lignin content and increased biomass accessibility, whereas the cellulose crystallinity and degree of its polymerization and hemicellulose molecular weights did not contribute to the reduction of recalcitrance significantly. This finding suggests that lignin down-regulation in lignocellulosic feedstock confers improved saccharification that translates from greenhouse to field trial and that lignin content and biomass accessibility are two significant factors for developing a reduced recalcitrance feedstock by genetic modification. C1 [Li, Mi; Pu, Yunqiao; Yoo, Chang Geun; Tschaplinski, Timothy J.; Engle, Nancy L.; Baxter, Holly L.; Mazarei, Mitra; Dixon, Richard A.; Wang, Zeng-Yu; Stewart, C. Neal, Jr.; Ragauskas, Arthur J.] ORNL, BESC, Oak Ridge, TN 37830 USA. [Li, Mi; Pu, Yunqiao; Yoo, Chang Geun; Tschaplinski, Timothy J.; Engle, Nancy L.; Ragauskas, Arthur J.] ORNL, BioSci Div, Oak Ridge, TN 37830 USA. [Li, Mi; Pu, Yunqiao; Yoo, Chang Geun; Tschaplinski, Timothy J.; Engle, Nancy L.; Ragauskas, Arthur J.] UT ORNL Joint Inst Biol Sci, Oak Ridge, TN 37830 USA. [Decker, Stephen R.; Doeppke, Crissa; Shollenberger, Todd] NREL, Biosci Ctr, Golden, CO USA. [Sykes, Robert W.; Davis, Mark F.] NREL, Natl Bioenergy Ctr, Golden, CO USA. [Baxter, Holly L.; Mazarei, Mitra; Stewart, C. Neal, Jr.] Univ Tennessee, Dept Plant Sci, Knoxville, TN USA. [Fu, Chunxiang; Wang, Zeng-Yu] Samuel Roberts Noble Fdn Inc, Forage Improvement Div, Ardmore, OK USA. [Dixon, Richard A.] Univ North Texas, BioDiscovery Inst, Denton, TX 76203 USA. [Dixon, Richard A.] Univ North Texas, Dept Biol Sci, Denton, TX 76203 USA. [Ragauskas, Arthur J.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [Ragauskas, Arthur J.] Univ Tennessee, Dept Forestry Wildlife & Fisheries, Knoxville, TN 37996 USA. RP Ragauskas, AJ (reprint author), ORNL, BESC, Oak Ridge, TN 37830 USA.; Ragauskas, AJ (reprint author), ORNL, BioSci Div, Oak Ridge, TN 37830 USA.; Ragauskas, AJ (reprint author), UT ORNL Joint Inst Biol Sci, Oak Ridge, TN 37830 USA.; Ragauskas, AJ (reprint author), Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA.; Ragauskas, AJ (reprint author), Univ Tennessee, Dept Forestry Wildlife & Fisheries, Knoxville, TN 37996 USA. EM aragausk@utk.edu OI Engle, Nancy/0000-0003-0290-7987 FU BioEnergy Science Center, a U.S. Department of Energy Bioenergy Research Center - Office of Biological and Environmental Research in the DOE Office of Science; U.S. Government [DE-AC05-00OR22725] FX This work was supported by the BioEnergy Science Center, a U.S. Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. This manuscript has been authored by a contractor of the U.S. Government under Contract No. DE-AC05-00OR22725. NR 43 TC 0 Z9 0 U1 5 U2 5 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 1754-6834 J9 BIOTECHNOL BIOFUELS JI Biotechnol. Biofuels PD JAN 3 PY 2017 VL 10 AR 12 DI 10.1186/s13068-016-0695-7 PG 12 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EK3RA UT WOS:000393842400012 PM 28053668 ER PT J AU Zienkiewicz, K Zienkiewicz, A Poliner, E Du, ZY Vollheyde, K Herrfurth, C Marmon, S Farre, EM Feussner, I Benning, C AF Zienkiewicz, Krzysztof Zienkiewicz, Agnieszka Poliner, Eric Du, Zhi-Yan Vollheyde, Katharina Herrfurth, Cornelia Marmon, Sofia Farre, Eva M. Feussner, Ivo Benning, Christoph TI Nannochloropsis, a rich source of diacylglycerol acyltransferases for engineering of triacylglycerol content in different hosts SO BIOTECHNOLOGY FOR BIOFUELS LA English DT Article DE Nannochloropsis oceanica; Microalgae; DGAT; Triacylglycerol; Lipid storage; Lipid droplets ID FATTY-ACID-COMPOSITION; CHLAMYDOMONAS-REINHARDTII; ACYL-COA; ARABIDOPSIS-THALIANA; NITROGEN DEPRIVATION; LIPID-SYNTHESIS; BIOSYNTHESIS; ACCUMULATION; METABOLISM; REVEALS AB Background: Photosynthetic microalgae are considered a viable and sustainable resource for biofuel feedstocks, because they can produce higher biomass per land area than plants and can be grown on non-arable land. Among many microalgae considered for biofuel production, Nannochloropsis oceanica (CCMP1779) is particularly promising, because following nutrient deprivation it produces very high amounts of triacylglycerols (TAG). The committed step in TAG synthesis is catalyzed by acyl-CoA: diacylglycerol acyltransferase (DGAT). Remarkably, a total of 13 putative DGAT-encoding genes have been previously identified in CCMP1779 but most have not yet been studied in detail. Results: Based on their expression profile, six out of 12 type-2 DGAT-encoding genes (NoDGTT1-NoDGTT6) were chosen for their possible role in TAG biosynthesis and the respective cDNAs were expressed in a TAG synthesis-deficient mutant of yeast. Yeast expressing NoDGTT5 accumulated TAG to the highest level. Over-expression of NoDGTT5 in CCMP1779 grown in N-replete medium resulted in levels of TAG normally observed only after N deprivation. Reduced growth rates accompanied NoDGTT5 over-expression in CCMP1779. Constitutive expression of NoDGTT5 in Arabidopsis thaliana was accompanied by increased TAG content in seeds and leaves. A broad substrate specificity for NoDGTT5 was revealed, with preference for unsaturated acyl groups. Furthermore, NoDGTT5 was able to successfully rescue the Arabidopsis tag1-1 mutant by restoring the TAG content in seeds. Conclusions: Taken together, our results identified NoDGTT5 as the most promising gene for the engineering of TAG synthesis in multiple hosts among the 13 DGAT-encoding genes of N. oceanica CCMP1779. Consequently, this study demonstrates the potential of NoDGTT5 as a tool for enhancing the energy density in biomass by increasing TAG content in transgenic crops used for biofuel production. C1 [Zienkiewicz, Krzysztof; Zienkiewicz, Agnieszka; Du, Zhi-Yan; Benning, Christoph] Michigan State Univ, US Dept Energy, Plant Res Lab, E Lansing, MI 48824 USA. [Zienkiewicz, Krzysztof; Zienkiewicz, Agnieszka; Vollheyde, Katharina; Herrfurth, Cornelia; Marmon, Sofia; Feussner, Ivo] Georg August Univ, Albrecht von Haller Inst Plant Sci, Dept Plant Biochem, D-37073 Gottingen, Germany. [Zienkiewicz, Agnieszka; Benning, Christoph] Michigan State Univ, Great Lakes Bioenergy Ctr, E Lansing, MI 48824 USA. [Poliner, Eric] Michigan State Univ, Cell & Mol Biol Program, E Lansing, MI 48824 USA. [Marmon, Sofia] Swedish Univ Agr Sci, Dept Plant Breeding, Alnarp, Sweden. [Farre, Eva M.; Benning, Christoph] Michigan State Univ, Dept Plant Biol, E Lansing, MI 48824 USA. [Feussner, Ivo] Georg August Univ, Gottingen Ctr Mol Biosci GZMB, Dept Plant Biochem, D-37073 Gottingen, Germany. [Feussner, Ivo] Georg August Univ, ICASEC, Dept Plant Biochem, D-37073 Gottingen, Germany. [Benning, Christoph] Michigan State Univ, Dept Biochem & Mol Biol, E Lansing, MI 48824 USA. RP Zienkiewicz, K (reprint author), Michigan State Univ, US Dept Energy, Plant Res Lab, E Lansing, MI 48824 USA. EM kzienki@uni-goettingen.de OI ZIENKIEWICZ, KRZYSZTOF/0000-0002-8525-9569 FU People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme FP7 under REA Grant [627266]; Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy [DE-FG02-91ER20021]; US Department of Energy-Great Lakes Bioenergy Research Center Cooperative Agreement [DE-FC02-07ER64494]; Michigan State University AgBioResearch; National Science Foundation [IOS-1354721] FX The research leading to these results has received funding from the People Programme (Marie Curie Actions) of the European Union's Seventh Framework Programme FP7/2007-2013/under REA Grant Agreement No [627266] supporting KZ. It reflects only the author's view and the Union is not liable for any use that may be made of the information contained therein. Additional support was provided by grants from the Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, US Department of Energy (DE-FG02-91ER20021), the US Department of Energy-Great Lakes Bioenergy Research Center Cooperative Agreement DE-FC02-07ER64494, and Michigan State University AgBioResearch, to CB. The work of EP and EMF was funded by a grant from the National Science Foundation (IOS-1354721) to EMF. NR 57 TC 0 Z9 0 U1 4 U2 4 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 1754-6834 J9 BIOTECHNOL BIOFUELS JI Biotechnol. Biofuels PD JAN 3 PY 2017 VL 10 AR 8 DI 10.1186/s13068-016-0686-8 PG 20 WC Biotechnology & Applied Microbiology; Energy & Fuels SC Biotechnology & Applied Microbiology; Energy & Fuels GA EK3RA UT WOS:000393842400008 PM 28070221 ER PT J AU Rog, O Kohler, S Dernburg, AF AF Rog, Ofer Kohler, Simone Dernburg, Abby F. TI The synaptonemal complex has liquid crystalline properties and spatially regulates meiotic recombination factors SO ELIFE LA English DT Article ID CAENORHABDITIS-ELEGANS MEIOSIS; C. ELEGANS; CENTRAL REGION; CROSSING-OVER; DROSOPHILA-MELANOGASTER; SYNAPTINEMAL COMPLEX; CYTOLOGICAL ANALYSIS; CHROMOSOME SYNAPSIS; PHASE-SEPARATION; BLAPS CRIBROSA AB The synaptonemal complex (SC) is a polymer that spans similar to 100 nm between paired homologous chromosomes during meiosis. Its striated, periodic appearance in electron micrographs led to the idea that transverse filaments within this structure crosslink the axes of homologous chromosomes, stabilizing their pairing. SC proteins can also form polycomplexes, three-dimensional lattices that recapitulate the periodic structure of SCs but do not associate with chromosomes. Here we provide evidence that SCs and polycomplexes contain mobile subunits and that their assembly is promoted by weak hydrophobic interactions, indicative of a liquid crystalline phase. We further show that in the absence of recombination intermediates, polycomplexes recapitulate the dynamic localization of pro-crossover factors during meiotic progression, revealing how the SC might act as a conduit to regulate chromosome-wide crossover distribution. Properties unique to liquid crystals likely enable long-range signal transduction along meiotic chromosomes and underlie the rapid evolution of SC proteins. C1 [Rog, Ofer; Kohler, Simone; Dernburg, Abby F.] Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA. [Rog, Ofer; Kohler, Simone; Dernburg, Abby F.] Howard Hughes Med Inst, Chevy Chase, MD 20815 USA. [Rog, Ofer] Univ Utah, Dept Biol, Salt Lake City, UT 84112 USA. [Dernburg, Abby F.] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. [Dernburg, Abby F.] Calif Inst Quantitat Biosci, Berkeley, CA 94720 USA. RP Rog, O; Dernburg, AF (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA.; Rog, O; Dernburg, AF (reprint author), Howard Hughes Med Inst, Chevy Chase, MD 20815 USA.; Rog, O (reprint author), Univ Utah, Dept Biol, Salt Lake City, UT 84112 USA.; Dernburg, AF (reprint author), Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA.; Dernburg, AF (reprint author), Calif Inst Quantitat Biosci, Berkeley, CA 94720 USA. EM ofer.rog@utah.edu; afdernburg@lbl.gov OI Dernburg, Abby/0000-0001-8037-1079 FU European Molecular Biology Organization [ALTF 564-2010]; Howard Hughes Medical Institute; National Institutes of Health [GM065591] FX European Molecular Biology Organization ALTF 564-2010 Ofer Rog; Howard Hughes Medical Institute Abby F Dernburg; National Institutes of Health GM065591 Abby F Dernburg; The funders had no role in study design, data collection and interpretation, or the decision to submit the work for publication. NR 86 TC 0 Z9 0 U1 3 U2 3 PU ELIFE SCIENCES PUBLICATIONS LTD PI CAMBRIDGE PA SHERATON HOUSE, CASTLE PARK, CAMBRIDGE, CB3 0AX, ENGLAND SN 2050-084X J9 ELIFE JI eLife PD JAN 3 PY 2017 VL 6 AR e21455 DI 10.7554/eLife.21455 PG 26 WC Biology SC Life Sciences & Biomedicine - Other Topics GA EJ7KS UT WOS:000393401200001 ER PT J AU Belikov, DA Maksyutov, S Ganshin, A Zhuravlev, R Deutscher, NM Wunch, D Feist, DG Morino, I Parker, RJ Strong, K Yoshida, Y Bril, A Oshchepkov, S Boesch, H Dubey, MK Griffith, D Hewson, W Kivi, R Mendonca, J Notholt, J Schneider, M Sussmann, R Velazco, VA Aoki, S AF Belikov, Dmitry A. Maksyutov, Shamil Ganshin, Alexander Zhuravlev, Ruslan Deutscher, Nicholas M. Wunch, Debra Feist, Dietrich G. Morino, Isamu Parker, Robert J. Strong, Kimberly Yoshida, Yukio Bril, Andrey Oshchepkov, Sergey Boesch, Hartmut Dubey, Manvendra K. Griffith, David Hewson, Will Kivi, Rigel Mendonca, Joseph Notholt, Justus Schneider, Matthias Sussmann, Ralf Velazco, Voltaire A. Aoki, Shuji TI Study of the footprints of short-term variation in XCO2 observed by TCCON sites using NIES and FLEXPART atmospheric transport models SO ATMOSPHERIC CHEMISTRY AND PHYSICS LA English DT Article ID COLUMN CARBON-DIOXIDE; GOSAT TANSO-FTS; GREENHOUSE GASES; SATELLITE-OBSERVATIONS; RETRIEVAL ALGORITHM; TRACER TRANSPORT; FLUX INVERSIONS; SURFACE FLUX; CO2; VALIDATION AB The Total Carbon Column Observing Network (TCCON) is a network of ground-based Fourier transform spectrometers (FTSs) that record near-infrared (NIR) spectra of the sun. From these spectra, accurate and precise observations of CO2 column-averaged dry-air mole fractions (denoted XCO2) are retrieved. TCCON FTS observations have previously been used to validate satellite estimations of XCO2; however, our knowledge of the short-term spatial and temporal variations in XCO2 surrounding the TCCON sites is limited. In this work, we use the National Institute for Environmental Studies (NIES) Eulerian three-dimensional transport model and the FLEXPART (FLEXible PARTicle dispersion model) Lagrangian particle dispersion model (LPDM) to determine the footprints of short-term variations in XCO2 observed by operational, past, future and possible TCCON sites. We propose a footprint-based method for the collocation of satellite and TCCON XCO2 observations and estimate the performance of the method using the NIES model and five GOSAT (Greenhouse Gases Observing Satellite) XCO2 product data sets. Comparison of the proposed approach with a standard geographic method shows a higher number of collocation points and an average bias reduction up to 0.15 ppm for a subset of 16 stations for the period from January 2010 to January 2014. Case studies of the Darwin and Reunion Island sites reveal that when the footprint area is rather curved, non-uniform and significantly different from a geographical rectangular area, the differences between these approaches are more noticeable. This emphasises that the collocation is sensitive to local meteorological conditions and flux distributions. C1 [Belikov, Dmitry A.; Maksyutov, Shamil; Morino, Isamu; Yoshida, Yukio] Natl Inst Environm Studies, Tsukuba, Ibaraki, Japan. [Belikov, Dmitry A.] Natl Inst Polar Res, Tokyo, Japan. [Belikov, Dmitry A.; Ganshin, Alexander; Zhuravlev, Ruslan] Tomsk State Univ, Fac Mech & Math, Tomsk, Russia. [Ganshin, Alexander; Zhuravlev, Ruslan] Cent Aerol Observ, Dolgoprudnyi, Russia. [Deutscher, Nicholas M.; Griffith, David; Velazco, Voltaire A.] Univ Wollongong, Sch Chem, Ctr Atmospher Chem, Wollongong, NSW, Australia. [Deutscher, Nicholas M.; Notholt, Justus] Univ Bremen, Inst Environm Phys, Bremen, Germany. [Wunch, Debra] CALTECH, Pasadena, CA 91125 USA. [Feist, Dietrich G.] Max Planck Inst Biogeochem, Jena, Germany. [Parker, Robert J.; Boesch, Hartmut; Hewson, Will] Univ Leicester, Earth Observat Sci, Leicester, Leics, England. [Strong, Kimberly; Mendonca, Joseph] Univ Toronto, Dept Phys, Toronto, ON, Canada. [Bril, Andrey; Oshchepkov, Sergey] Natl Acad Sci, Inst Phys, Minsk, Byelarus. [Dubey, Manvendra K.] Los Alamos Natl Lab, Earth Syst Observat, Los Alamos, NM USA. [Kivi, Rigel] Finnish Meteorol Inst, Sodankyla, Finland. [Schneider, Matthias] CIAI, Agencia Estatal Meteorol AEMET, Santa Cruz De Tenerife, Spain. [Sussmann, Ralf] Karlsruhe Inst Technol, IMK IFU, Garmisch Partenkirchen, Germany. [Aoki, Shuji] Tohoku Univ, Grad Sch Sci, Ctr Atmospher & Ocean Studies, Sendai, Miyagi, Japan. [Belikov, Dmitry A.] Hokkaido Univ, Fac Environm Earth Sci, Sapporo, Hokkaido, Japan. RP Belikov, DA (reprint author), Natl Inst Environm Studies, Tsukuba, Ibaraki, Japan.; Belikov, DA (reprint author), Natl Inst Polar Res, Tokyo, Japan.; Belikov, DA (reprint author), Tomsk State Univ, Fac Mech & Math, Tomsk, Russia.; Belikov, DA (reprint author), Hokkaido Univ, Fac Environm Earth Sci, Sapporo, Hokkaido, Japan. EM dmitry.belikov@ees.hokudai.ac.jp RI Belikov, Dmitry/I-9877-2016; Schneider, Matthias/B-1441-2013; Dubey, Manvendra/E-3949-2010; Morino, Isamu/K-1033-2014; Notholt, Justus/P-4520-2016; Boesch, Hartmut/G-6021-2012; Feist, Dietrich/B-6489-2013; Maksyutov, Shamil/G-6494-2011 OI Dubey, Manvendra/0000-0002-3492-790X; Morino, Isamu/0000-0003-2720-1569; Notholt, Justus/0000-0002-3324-885X; Feist, Dietrich/0000-0002-5890-6687; Maksyutov, Shamil/0000-0002-1200-9577 NR 45 TC 0 Z9 0 U1 7 U2 7 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. PD JAN 3 PY 2017 VL 17 IS 1 BP 143 EP 157 DI 10.5194/acp-17-143-2017 PG 15 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EI0XJ UT WOS:000392198600004 ER PT J AU Krotee, P Rodriguez, JA Sawaya, MR Cascio, D Reyes, FE Shi, D Hattne, J Nannenga, BL Oskarsson, ME Philipp, S Griner, S Jiang, L Glabe, CG Westermark, GT Gonen, T Eisenberg, DS AF Krotee, Pascal Rodriguez, Jose A. Sawaya, Michael R. Cascio, Duilio Reyes, Francis E. Shi, Dan Hattne, Johan Nannenga, Brent L. Oskarsson, Marie E. Philipp, Stephan Griner, Sarah Jiang, Lin Glabe, Charles G. Westermark, Gunilla T. Gonen, Tamir Eisenberg, David S. TI Atomic structures of fibrillar segments of hIAPP suggest tightly mated beta-sheets are important or cytotoxicity SO ELIFE LA English DT Article ID ISLET AMYLOID POLYPEPTIDE; TYPE-2 DIABETES-MELLITUS; SOLID-STATE NMR; BROMIDE MTT REDUCTION; AMYLIN GENE S20G; TRANSGENIC MICE; CELL APOPTOSIS; MACROMOLECULAR CRYSTALLOGRAPHY; INTRACELLULAR AMYLOIDOGENESIS; PROTEIN STRUCTURES AB hIAPP fibrils are associated with Type-II Diabetes, but the link of hIAPP structure to islet cell death remains elusive. Here we observe that hIAPP fibrils are cytotoxic to cultured pancreatic beta-cells, leading us to determine the structure and cytotoxicity of protein segments composing the amyloid spine of hIAPP. Using the cryoEM method MicroED, we discover that one segment, 19-29 S20G, forms pairs of beta-sheets mated by a dry interface that share structural features with and are similarly cytotoxic to full-length hIAPP fibrils. In contrast, a second segment, 15-25 WT, forms non-toxic labile beta-sheets. These segments possess different structures and cytotoxic effects, however, both can seed full-length hIAPP, and cause hIAPP to take on the cytotoxic and structural features of that segment. These results suggest that protein segment structures represent polymorphs of their parent protein and that segment 19-29 S20G may serve as a model for the toxic spine of hIAPP. C1 [Krotee, Pascal; Rodriguez, Jose A.; Sawaya, Michael R.; Cascio, Duilio; Griner, Sarah; Eisenberg, David S.] Univ Calif Los Angeles, Howard Hughes Med Inst, Dept Biol Chem, Los Angeles, CA 90024 USA. [Krotee, Pascal; Rodriguez, Jose A.; Sawaya, Michael R.; Cascio, Duilio; Griner, Sarah; Eisenberg, David S.] Univ Calif Los Angeles, Dept Chem & Biochem, 405 Hilgard Ave, Los Angeles, CA 90024 USA. [Krotee, Pascal; Jiang, Lin; Eisenberg, David S.] Univ Calif Los Angeles, Inst Mol Biol, Los Angeles, CA 90024 USA. [Krotee, Pascal; Rodriguez, Jose A.; Sawaya, Michael R.; Cascio, Duilio; Griner, Sarah; Eisenberg, David S.] Univ Calif Los Angeles, UCLA DOE Inst, Los Angeles, CA 90095 USA. [Reyes, Francis E.; Shi, Dan; Hattne, Johan; Nannenga, Brent L.; Gonen, Tamir] Howard Hughes Med Inst, Janelia Res Campus, Ashburn, VA USA. [Oskarsson, Marie E.; Westermark, Gunilla T.] Uppsala Univ, Dept Med Cell Biol, Uppsala, Sweden. [Philipp, Stephan; Glabe, Charles G.] Univ Calif Irvine, Dept Mol Biol & Biochem, Irvine, CA 92717 USA. [Jiang, Lin] Univ Calif Los Angeles, David Geffen Sch Med, Dept Neurol, Los Angeles, CA 90095 USA. [Jiang, Lin] Univ Calif Los Angeles, BRI, Los Angeles, CA USA. [Glabe, Charles G.] King Abdulaziz Univ, Dept Biochem, Fac Sci, Jeddah, Saudi Arabia. [Glabe, Charles G.] King Abdulaziz Univ, King Fahd Med Res Ctr, Expt Biochem Unit, Jeddah, Saudi Arabia. RP Krotee, P; Eisenberg, DS (reprint author), Univ Calif Los Angeles, Howard Hughes Med Inst, Dept Biol Chem, Los Angeles, CA 90024 USA.; Krotee, P; Eisenberg, DS (reprint author), Univ Calif Los Angeles, Dept Chem & Biochem, 405 Hilgard Ave, Los Angeles, CA 90024 USA.; Krotee, P; Eisenberg, DS (reprint author), Univ Calif Los Angeles, Inst Mol Biol, Los Angeles, CA 90024 USA.; Krotee, P; Eisenberg, DS (reprint author), Univ Calif Los Angeles, UCLA DOE Inst, Los Angeles, CA 90095 USA. EM pkrotee@ucla.edu; david@mbi.ucla.edu FU National Institutes of Health [R01 AG029430] FX National Institutes of Health R01 AG029430 Pascal Krotee Jose A Rodriguez Michael R Sawaya Duilio Cascio NR 108 TC 0 Z9 0 U1 9 U2 9 PU ELIFE SCIENCES PUBLICATIONS LTD PI CAMBRIDGE PA SHERATON HOUSE, CASTLE PARK, CAMBRIDGE, CB3 0AX, ENGLAND SN 2050-084X J9 ELIFE JI eLife PD JAN 3 PY 2017 VL 6 DI 10.7554/eLife.19273 PG 26 WC Biology SC Life Sciences & Biomedicine - Other Topics GA EI0SW UT WOS:000392186000001 ER PT J AU Blair, SL MacMillan, AC Drozd, GT Goldstein, AH Chu, RK Pasa-Tolic, L Shaw, JB Tolic, N Lin, P Laskin, J Laskin, A Nizkorodov, SA AF Blair, Sandra L. MacMillan, Amanda C. Drozd, Greg T. Goldstein, Allen H. Chu, Rosalie K. Pasa-Tolic, Ljiljana Shaw, Jared B. Tolic, Nikola Lin, Peng Laskin, Julia Laskin, Alexander Nizkorodov, Sergey A. TI Molecular Characterization of Organosulfur Compounds in Biodiesel and Diesel Fuel Secondary Organic Aerosol SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID IONIZATION-MASS-SPECTROMETRY; CHEMICAL-CHARACTERIZATION; PARTICULATE MATTER; OXIDATION-PRODUCTS; GASOLINE VEHICLES; SULFUR-DIOXIDE; ALPHA-PINENE; RESOLUTION; GAS; SO2 AB Secondary organic aerosol (SOA), formed in the photooxidation of diesel fuel, biodiesel fuel, and 20% biodiesel fuel/80% diesel fuel mixture, are prepared under high-NOx conditions in the presenth and absence of sulfur dioxide (SO2), ammonia (NH3), and relative humidity (RH). The composition of condensed-phase organic compounds in SOA- is measured using several complementary techniques including aerosol mass spectrometry (AMS), high-resolution nanospray desorption electrospray ionization mass spectrometry (nano-DESI/HRMS), arid ultrahigh resolution and mass accuracy 21T Fourier transform ion cyclotron resonance mass spectrometry (21T FT-ICR MS). Results demonstratethat sulfuric acid and condensed organosulfur species formed in photooxidation experiments with SO2 are present in the SOA particle. Fewer organosulfur species are formed in the high humidity experiMents, performed at RH 90%, in comparison with experiments done under dry conditions. There is a strong overlap of organosulfur species observed in this study with previous field and chamber studies of SOA. Many MS peaks of organosulfates (R-OS(O)(2)OH) previously designated as biogenic,or of unknown origin in field studies might have originated from anthropogenic sources, such as photooxidation of hydrocarbons present in diesel and biodiesel fuel. C1 [Blair, Sandra L.; MacMillan, Amanda C.; Nizkorodov, Sergey A.] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA. [Drozd, Greg T.; Goldstein, Allen H.] Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA. [Chu, Rosalie K.; Pasa-Tolic, Ljiljana; Shaw, Jared B.; Tolic, Nikola; Lin, Peng; Laskin, Alexander] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. [Laskin, Julia] Pacific Northwest Natl Lab, Phys Sci Div, Richland, WA 99354 USA. RP Nizkorodov, SA (reprint author), Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA. EM nizkorod@uci.edu RI Laskin, Alexander/I-2574-2012; Laskin, Julia/H-9974-2012; Nizkorodov, Sergey/I-4120-2014 OI Laskin, Alexander/0000-0002-7836-8417; Laskin, Julia/0000-0002-4533-9644; Nizkorodov, Sergey/0000-0003-0891-0052 FU NSF [AGS-1227579, MRI-0923323]; U.S. Department of Commerce, National Oceanic and Atmospheric Administration through Climate Program Office's AC4 program [NA13OAR4310066/NA13OAR4310062]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; Office of Biological and Environmental Research of the U.S. DOE; US DOE [DEAC06-76RL0 1830] FX S.B. acknowledges support from the NSF grant AGS-1227579. P.L., A.L., J.L., A.M., and S.N. acknowledge support by the U.S. Department of Commerce, National Oceanic and Atmospheric Administration through Climate Program Office's AC4 program, award NA13OAR4310066/NA13OAR4310062. The AMS instrument was acquired with the NSF grant MRI-0923323. GD and AG acknowledge use of the Chemical Dynamics Beamline 9.0.2. at the Advanced Light Source at LBNL 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. Mass spectrometry 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 Office of Biological and Environmental Research of the U.S. DOE. PNNL is operated for US DOE by Battelle Memorial Institute under Contract No. DEAC06-76RL0 1830. NR 58 TC 0 Z9 0 U1 23 U2 23 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD JAN 3 PY 2017 VL 51 IS 1 BP 119 EP 127 DI 10.1021/acs.est.6b03304 PG 9 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EG8ZR UT WOS:000391346900014 PM 28005381 ER PT J AU Pestana, LR Kolluri, K Head-Gordon, T Lammers, LN AF Pestana, Luis Ruiz Kolluri, Kedarnath Head-Gordon, Teresa Lammers, Laura Nielsen TI Direct Exchange Mechanism for Interlayer Ions in Non-Swelling Clays SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID CESIUM-ADSORPTION; LAYER-SILICATES; SORPTION; VERMICULITE; PHLOGOPITE; DIFFUSION; FIXATION; MINERALS; ILLITE; INTERSTRATIFICATION AB The mobility of radiocesium in the environment is largely mediated by cation exchange in micaceous clays, in particular Illite-a non-swelling clay mineral that naturally contains interlayer K+ and has high affinity for Cs+. Although exchange of interlayer K+ for Cs+ is nearly thermodynamically nonselective, recent experiments show that direct, anhydrous Cs+-K+ exchange is kinetically viable and leads to the formation of phase-separated interlayers through a mechanism that remains unclear. Here) using classical atomistic simulations and density functional theory calculations, we identify a molecular-scale positive feedback mechanism in which exchange of the larger Cs+ for the smaller K+ significantly lowers the migration barrier of neighboring K+, allowing exchange to propagate rapidly once initiated at the clay edge. Barrier lowering upon slight increase in layer spacing (similar to 0.7 angstrom) during Cs+ exchange is an example of "chemical-mechanical coupling" that likely explains the observed sharp exchange fronts leading to interstratification. Interestingly, we find that these features are thermodynamically favored even in the absence of a heterogeneous layer charge distribution. C1 [Pestana, Luis Ruiz; Head-Gordon, Teresa] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Kolluri, Kedarnath; Lammers, Laura Nielsen] Lawrence Berkeley Natl Lab, Earth & Environm Sci Area, Berkeley, CA 94720 USA. [Head-Gordon, Teresa] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Head-Gordon, Teresa] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Head-Gordon, Teresa] Univ Calif Berkeley, Dept Chem Engn, Berkeley, CA 94720 USA. [Head-Gordon, Teresa] Univ Calif Berkeley, Dept Biomol Engn, Berkeley, CA 94720 USA. [Lammers, Laura Nielsen] Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA. RP Lammers, LN (reprint author), Lawrence Berkeley Natl Lab, Earth & Environm Sci Area, Berkeley, CA 94720 USA.; Lammers, LN (reprint author), Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA. EM lnlammers@berkeley.edu FU U.S. Department of Energy [DE-AC02-05CH11231]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX The Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory supported this work under U.S. Department of Energy Contract No. DE-AC02-05CH11231. 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 64 TC 0 Z9 0 U1 19 U2 19 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD JAN 3 PY 2017 VL 51 IS 1 BP 393 EP 400 DI 10.1021/acs.est.6b04747 PG 8 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EG8ZR UT WOS:000391346900043 ER PT J AU Cheshire, MC Stack, AG Carey, JW Anovitz, LM Prisk, TR Ilaysky, J AF Cheshire, Michael C. Stack, Andrew G. Carey, J. William Anovitz, Lawrence M. Prisk, Timothy R. Ilaysky, Jan TI Wellbore Cement Porosity Evolution in Response to Mineral Alteration during CO2 Flooding SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID GEOLOGIC SEQUESTRATION CONDITIONS; ANGLE NEUTRON-SCATTERING; X-RAY-SCATTERING; PORTLAND-CEMENT; FRACTAL DIMENSION; CARBONATED BRINE; PORE STRUCTURE; PERMEABILITY; INTEGRITY; PASTE AB Mineral reactions during CO2 sequestration will change the pore-size distribution and pore surface characteristics, complicating permeability and storage security predictions. In this paper, we report a small/wide angle scattering study of wellbore cement that has been exposed to carbon dioxide for three decades. We have constructed detailed contour maps that describe local porosity distributions and the mineralogy of the sample and relate these quantities to the carbon dioxide reaction front on the cement. We find that the initial bimodal distribution of pores in the cement, 1-2 and 10-20 nm, is affected differently during the course of carbonation reactions. Initial dissolution of cement phases occurs in the 10-20 nm pores and leads to the development of new pore spaces that are eventually sealed by CaCO3 precipitation, leading to a loss of gel and capillary nanopores, smoother pore surfaces, and reduced porosity. This suggests that during extensive carbonation of wellbore cement, the cement becomes less permeable because of carbonate mineral precipitation within the pore space. Additionally, the loss of gel and capillary nanoporosities will reduce the reactivity of cement with CO2 due to reactive surface area loss. This work demonstrates the importance of understanding not only changes in total porosity but also how the distribution of porosity evolves with reaction that affects permeability. C1 [Cheshire, Michael C.; Stack, Andrew G.; Anovitz, Lawrence M.; Prisk, Timothy R.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Carey, J. William] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Ilaysky, Jan] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Cheshire, MC (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM cheshiremc@ornl.gov OI Cheshire, Michael/0000-0003-1792-6881; Prisk, Timothy/0000-0002-7943-5175 FU Center for Nanoscale Control of Geologic CO2; Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences [DE-AC02-05CH11231]; DOE Office of Science [DE-AC02-06CH113.57]; DOE National Energy Technology Laboratory (NETL) [FE-371-14-FY16] FX This work was primarily supported by the Center for Nanoscale Control of Geologic CO2, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, under Award DE-AC02-05CH11231. This research used resources of the Advanced Photon Source, a DOE Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract DE-AC02-06CH113.57. J.W.C. acknowledges support from the DOE National Energy Technology Laboratory (NETL) under Grant FE-371-14-FY16, which is managed and administered by Los Alamos National Laboratory and funded by DOE/NETL and cost/sharing partners. He-ion microscopy was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. The authors thank Larry Lake for providing production data. NR 56 TC 0 Z9 0 U1 10 U2 10 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD JAN 3 PY 2017 VL 51 IS 1 BP 692 EP 698 DI 10.1021/acs.est.6b03290 PG 7 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EG8ZR UT WOS:000391346900076 PM 27958703 ER PT J AU Conroy, NA Zavarin, M Kersting, AB Powell, BA AF Conroy, Nathan A. Zavarin, Mavrik Kersting, Annie B. Powell, Brian A. TI Effect of Natural Organic Matter on Plutonium Sorption to Goethite SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID AQUEOUS-SOLUTION INTERFACE; FULVIC-ACID; HUMIC-ACID; MINERAL SURFACES; IONIC-STRENGTH; ADSORPTION; REDUCTION; COMPLEXES; FRACTIONATION; WATER AB The effect of citric acid (CA), desferrioxamine B (DFOB), fulvic acid (FA), and humic acid (HA) on plutonium (Pu) sorption to goethite was studied as a function of organic carbon concentration and pH using batch sorption experiments at 5 mgC.L-1 and 50 mgC.L-1 natural organic matter (NOM), 10(-9)-10(-10) M Pu-238, and 0.1 g.L-1 goethite concentrations, at pH 3, 5, 7, and 9. Low sorption of ligands coupled with strong Pu complexation decreased Pu sorption at pH 5 and 7, relative to a ligand-free system. Conversely, CA, FA, and HA increased Pu sorption to goethite at pH 3, suggesting ternary complex formation or, in the case of humic acid, incorporation into HA aggregates. Mechanisms for ternary complex formation were characterized by Fourier transform infrared spectroscopy in the absence of Pu. CA and FA demonstrated clear surface interactions at pH 3, HA appeared unchanged suggesting HA aggregates had formed, and no DFOB interactions were observed. Plutonium sorption decreased in the presence of DFOB (relative to a ligand free system) at all pH values examined. Thus, DFOB does not appear to facilitate formation of ternary Pu-DFOB-goethite complexes. At pH 9, Pu sorption in the presence of all NOM increased relative to pH 5 and 7; speciation models attributed this to Pu(IV) hydrolysis competing with ligand complexation, increasing sorption. The results indicate that in simple Pu-NOM-goethite ternary batch systems, NOM will decrease Pu sorption to goethite at all but particularly low pH conditions. C1 [Conroy, Nathan A.; Powell, Brian A.] Clemson Univ, Dept Environm Engn & Earth Sci, Clemson, SC 29634 USA. [Zavarin, Mavrik; Kersting, Annie B.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Glenn T Seaborg Inst, 7000 East Ave, Livermore, CA 94550 USA. RP Powell, BA (reprint author), Rich Environm Lab, 342 Comp Court, Anderson, SC 29625 USA. EM bpowell@clemson.edu FU Office of Biological and Environmental Research of the U.S. Department of Energy [SCW1053] FX This research is funded by the Office of Biological and Environmental Research of the U.S. Department of Energy as part of the Subsurface Biogeochemical Research Program under Work Proposal Number SCW1053, Subsurface Biogeochemistry of Actinides. NR 54 TC 0 Z9 0 U1 20 U2 20 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD JAN 3 PY 2017 VL 51 IS 1 BP 699 EP 708 DI 10.1021/acs.est.6b03587 PG 10 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EG8ZR UT WOS:000391346900077 PM 27935282 ER PT J AU Emery, I Mueller, S Qin, ZC Dunn, JB AF Emery, Isaac Mueller, Steffen Qin, Zhangcai Dunn, Jennifer B. TI Evaluating the Potential of Marginal Land for Cellulosic Feedstock Production and Carbon Sequestration in the United States SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID GREENHOUSE-GAS EMISSIONS; BIOENERGY PRODUCTION; BIOFUEL PRODUCTION; PROFITABILITY; OPPORTUNITIES; SOILS; CORN AB Land availability for growing feedstocks at scale is a crucial concern for the bioenergy industry. Feedstock production on land not well-suited to growing conventional crops, or marginal land, is often promoted as ideal, although there is a poor understanding of the qualities, quantity, and distribution of marginal lands in the United States. We examine the spatial distribution of land complying with several key marginal land definitions at the United States county, agro-ecological zone, and national scales, and compare the ability of both marginal land and land cover data sets to identify regions for feedstock production. We conclude that very few land parcels comply with multiple definitions of marginal land. Furthermore, to examine possible carbon-flow implications of feedstock production on land that could be considered marginal per multiple definitions, we model soil carbon changes upon transitions from marginal cropland, grassland, and cropland pastureland to switchgrass production for three marginal land-rich counties. Our findings suggest that total soil organic carbon changes per county are small, and generally positive, and can influence life-cycle greenhouse gas emissions of switchgrass ethanol. C1 [Emery, Isaac] Air Force Inst Technol, Dept Syst Engn & Management, Wright Patterson AFB, OH 45433 USA. [Mueller, Steffen] Univ Illinois, Energy Resources Ctr, Chicago, IL 60607 USA. [Qin, Zhangcai; Dunn, Jennifer B.] Argonne Natl Lab, Div Energy Syst, Lemont, IL 60439 USA. RP Dunn, JB (reprint author), Argonne Natl Lab, Div Energy Syst, Lemont, IL 60439 USA. EM jdunn@anl.gov OI Emery, Isaac/0000-0002-8757-2698 FU Bioenergy Technologies Office (BETO) of the Office of Energy Efficiency and Renewable Energy of the United States Department of Energy [DE-AC02-06CH113.57]; Postgraduate Research Participation Program at the U.S. Air Force Institute of Technology FX We thank Max Burnette and Charles Linville at Ploughman Analytics for their extensive contributions to the GIS analyses. We also acknowledge Rose Hart for many helpful discussions of data analysis and visualization and Michael Wang for helpful discussions. This work was supported by the Bioenergy Technologies Office (BETO) of the Office of Energy Efficiency and Renewable Energy of the United States Department of Energy, under contract DE-AC02-06CH113.57. This research was supported in part by an appointment to the Postgraduate Research Participation Program at the U.S. Air Force Institute of Technology administered by the Oak Ridge Institute for Science and Education through an interagency agreement between the U.S. Department of Energy and USAFIT. We thank Kristen Johnson, Alicia Lindauer, and Zia Haq of BETO for support and guidance. NR 42 TC 0 Z9 0 U1 7 U2 7 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD JAN 3 PY 2017 VL 51 IS 1 BP 733 EP 741 DI 10.1021/acs.est.6b04189 PG 9 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA EG8ZR UT WOS:000391346900081 PM 27976872 ER PT J AU Ackerman, CM Lee, S Chang, CJ AF Ackerman, Cheri M. Lee, Sumin Chang, Christopher J. TI Analytical Methods for Imaging Metals in Biology: From Transition Metal Metabolism to Transition Metal Signaling SO ANALYTICAL CHEMISTRY LA English DT Review ID PLASMA-MASS SPECTROMETRY; RAY-FLUORESCENCE MICROSCOPY; LA-ICP-MS; INTESTINAL COPPER ABSORPTION; LASER-ABLATION; LIVING CELLS; IN-VIVO; LABILE IRON; BRAIN-TISSUE; METALLOPROTEIN CRYSTALLOGRAPHY C1 [Ackerman, Cheri M.; Lee, Sumin; Chang, Christopher J.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Chang, Christopher J.] Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA. [Chang, Christopher J.] Univ Calif Berkeley, Howard Hughes Med Inst, Berkeley, CA 94720 USA. [Chang, Christopher J.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Chang, CJ (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Chang, CJ (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA.; Chang, CJ (reprint author), Univ Calif Berkeley, Howard Hughes Med Inst, Berkeley, CA 94720 USA.; Chang, CJ (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM chrischang@berkeley.edu FU National Institutes of Health [GM 79465]; Fannie and John Hertz Foundation Graduate Fellowship; Chemical Biology Training Grant from the NIH [T32 GM066698] FX We thank the National Institutes of Health (Grant GM 79465) for supporting our work on metal imaging probes. C.M.A. has been supported by a Fannie and John Hertz Foundation Graduate Fellowship as well as by a Chemical Biology Training Grant from the NIH (Grant T32 GM066698). C.J.C. is an Investigator of the Howard Hughes Medical Institute. NR 212 TC 1 Z9 1 U1 24 U2 24 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0003-2700 EI 1520-6882 J9 ANAL CHEM JI Anal. Chem. PD JAN 3 PY 2017 VL 89 IS 1 BP 22 EP 41 DI 10.1021/acs.analchem.6b04631 PG 20 WC Chemistry, Analytical SC Chemistry GA EG8ZO UT WOS:000391346600003 PM 27976855 ER PT J AU Yan, J Zhou, MW Gilbert, JD Wolff, JJ Somogyi, A Pedder, RE Quintyn, RS Morrison, LJ Easterling, ML Pasa-Tolic, L Wysocki, VH AF Yan, Jing Zhou, Mowei Gilbert, Joshua D. Wolff, Jeremy J. Somogyi, Arpad Pedder, Randall E. Quintyn, Royston S. Morrison, Lindsay J. Easterling, Michael L. Pasa-Tolic, Ljiljana Wysocki, Vicki H. TI Surface-Induced Dissociation of Protein Complexes in a Hybrid Fourier Transform Ion Cyclotron Resonance Mass Spectrometer SO ANALYTICAL CHEMISTRY LA English DT Article ID MACROMOLECULAR ASSEMBLIES; ELECTROSPRAY-IONIZATION; DYNAMIC HARMONIZATION; PEPTIDE IONS; AXIAL-FIELD; GAS-PHASE; CELL; RESOLUTION; INSTRUMENT; QUATERNARY AB Mass spectrometry continues to-develop as a valuable tool in the analysis, of proteins and protein complexes. In protein complex mass spectrometry studios, surface-induced dissociation (SID) has been successfully applied in quadrupole time-of--flight (QTOF) instruments. SID provides structural information on noncovalent protein complexes that is complementary to other techniques. However, the mass resolution of Q: TOF instruments can limit the information that can. obtained for protein complexes by SID. Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) provides ultrahigh resolution and ultrahigh: mass accuracy measurements. In this study, an SID device was designed and successfully installed an a hybrid FT-ICE instrument in place of the standard gas collision cell. 'The SID-FT-ICR platform has been tested with several protein complex systems (homooligorners, a hetorooligomer, and a protein ligarrd complex, ranging from 53 to 85 lcDa), and the results are consistent with data previously acquired on QTOF platforms, matching predictions from known- protein interface information. SID fragments with, the same m/z but different charge states,are Well-resolved based on distinct spacing between adjacent isotope peaks, and the addition of metal,cations,and ligands can-alSo be isotopically resolved with the ultrahigh mass resolution available in' FT-ICR. C1 [Yan, Jing; Gilbert, Joshua D.; Quintyn, Royston S.; Morrison, Lindsay J.; Wysocki, Vicki H.] Ohio State Univ, Dept Chem & Biochem, Columbus, OH 43210 USA. [Zhou, Mowei; Pasa-Tolic, Ljiljana] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. [Wolff, Jeremy J.; Easterling, Michael L.] Bruker Corp, Billerica, MA 01821 USA. [Somogyi, Arpad] Ohio State Univ, OSU Mass Spectrometry & Prote Facil, Columbus, OH 43210 USA. [Pedder, Randall E.] Ardara Technol LP, Ardara, PA 15615 USA. RP Wysocki, VH (reprint author), Ohio State Univ, Dept Chem & Biochem, Columbus, OH 43210 USA. EM wysocki.11@osu.edu OI Zhou, Mowei/0000-0003-3575-3224 FU National Science Foundation [NSF DBI 1455654]; NIH [1S10OD018507]; EMSL, a DOE Office of Science User Facility - Office of Biological and Environmental Research FX The authors acknowledge Dr. Micah T. Nelp and Dr. Vahe Bandarian from the University of Utah for kindly providing the TNH sample. The project is supported by the National Science Foundation (NSF DBI 1455654) and NIH (1S10OD018507; ICR purchase). A portion of the research was funded by 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 38 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0003-2700 EI 1520-6882 J9 ANAL CHEM JI Anal. Chem. PD JAN 3 PY 2017 VL 89 IS 1 BP 895 EP 901 DI 10.1021/acs.analchem.6b03986 PG 7 WC Chemistry, Analytical SC Chemistry GA EG8ZO UT WOS:000391346600080 PM 27977147 ER PT J AU Berry, KAZ Barkley, RM Berry, JJ Hankin, JA Hoyes, E Browns, JM Murphy, RC AF Berry, Karin A. Zemski Barkley, Robert M. Berry, Joseph J. Hankin, Joseph A. Hoyes, Emmy Browns, Jeffery M. Murphy, Robert C. TI Tandem Mass Spectrometry in Combination with Product Ion Mobility for the Identification of Phospholipids SO ANALYTICAL CHEMISTRY LA English DT Article ID COLLISIONAL ACTIVATION; SHOTGUN LIPIDOMICS; LIPIDS; GLYCEROPHOSPHOETHANOLAMINE; STRATEGIES AB Concerted tandem and traveling wave ion mobility mass spectrometry (CTS analysis) is a unique method that results in a four-dimensional data set including nominal precursor ion mass, product ion mobility, accurate mass of product ion, and ion abundance. This nontargeted lipidomics CTS approach was applied in both positive- and negative-ion mode to phospholipids present in human serum, and the data set was used to evaluate the value of product ion mobility in identifying lipids in a complex mixture. It was determined that the combination of diagnostic product ions and unique collisional cross-section values of product ions is a powerful tool in the structural identification of lipids in a complex biological sample. C1 [Berry, Karin A. Zemski; Barkley, Robert M.; Hankin, Joseph A.; Murphy, Robert C.] Univ Colorado Denver, Dept Pharmacol, Mail Stop 8303,12801 E 17th Ave, Aurora, CO 80045 USA. [Berry, Joseph J.] Natl Renewable Energy Lab, 15013 Denver W Pkwy, Golden, CO 80401 USA. [Hoyes, Emmy; Browns, Jeffery M.] Waters Corp, Altrincham Rd, Wilmslow SK9 4AX, Cheshire, England. RP Murphy, RC (reprint author), Univ Colorado Denver, Dept Pharmacol, Mail Stop 8303,12801 E 17th Ave, Aurora, CO 80045 USA. EM Robert.Murphy@ucdenver.edu OI Brown, Jeffery/0000-0001-8569-7174; zemski berry, karin/0000-0002-7089-691X; Barkley, Robert/0000-0003-4711-6361 FU National Institute of Environmental Health Sciences of the National Institutes of Health [ES022172]; National Renewable Energy Laboratory via the U.S. Department of Energy [DE-AC36-08GO28308DOE] FX This work was supported by a grant from the National Institute of Environmental Health Sciences of the National Institutes of Health (ES022172) (to K.Z.B., R.M.B., and R.C.M.) and does not necessarily represent the official views of NIH. J.J.B. was supported by the National Renewable Energy Laboratory via the U.S. Department of Energy under Contract No. DE-AC36-08GO28308DOE. NR 26 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0003-2700 EI 1520-6882 J9 ANAL CHEM JI Anal. Chem. PD JAN 3 PY 2017 VL 89 IS 1 BP 916 EP 921 DI 10.1021/acs.analchem.6b04047 PG 6 WC Chemistry, Analytical SC Chemistry GA EG8ZO UT WOS:000391346600083 PM 27958700 ER PT J AU Wang, ZY Zhang, YY Liu, BW Wu, K Thevuthasan, S Baer, DR Zhu, ZH Yu, XY Wang, FY AF Wang, Zhaoying Zhang, Yanyan Liu, Bingwen Wu, Kui Thevuthasan, Suntharampillai Baer, Donald R. Zhu, Zihua Yu, Xiao-Ying Wang, Fuyi TI In Situ Mass Spectrometric Monitoring of the Dynamic Electrochemical Process at the Electrode-Electrolyte Interface: a SIMS Approach SO ANALYTICAL CHEMISTRY LA English DT Article ID ASCORBIC-ACID; TOF-SIMS; REACTION PRODUCTS; MECHANISM; ELECTROOXIDATION; SURFACES; BEAMS; FILMS AB The in situ molecular characterization of reaction intermediates and products at electrode electrolyte interfaces is central to mechanistic studies of complex electrochemical processes, yet a great challenge. The coupling of electrochemistry (EC) and mass spectrometry (MS) has seen rapid development and found broad applicability in tackling challenges in analytical and bioanalytical chemistry. However, few truly in situ and real-time EC-MS studies have been reported at electrode electrolyte interfaces. An innovative EC-MS coupling method named in situ liquid secondary ion mass spectrometry (SIMS) was recently developed by combining SIMS with a vacuum compatible microfluidic electrochemical device. Using this novel capability, we report the first in situ elucidation of the electro-oxidation mechanism of a biologically significant organic compound, ascorbic acid (AA), at the electrode electrolyte interface. The short-lived radical intermediate was successfully captured, which had not been detected directly before. Moreover, we demonstrated the power of this new technique in real-time monitoring of the formation and dynamic evolution of electrical double layers at the electrode electrolyte interface. This work suggests further promising applications of in situ liquid SIMS in studying more complex chemical and biological events at the electrode electrolyte interface. C1 [Wang, Zhaoying; Zhang, Yanyan; Wu, Kui; Wang, Fuyi] Chinese Acad Sci, CAS Key Lab Analyt Chem Living Biosyst, Inst Chem, Beijing Natl Lab Mol Sci,Natl Ctr Mass Spectromet, Beijing 100190, Peoples R China. [Wang, Zhaoying; Zhang, Yanyan; Thevuthasan, Suntharampillai; Baer, Donald R.; Zhu, Zihua] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. [Liu, Bingwen; Yu, Xiao-Ying] Pacific Northwest Natl Lab, Earth & Biol Sci Directorate, Richland, WA 99354 USA. RP Wang, FY (reprint author), Chinese Acad Sci, CAS Key Lab Analyt Chem Living Biosyst, Inst Chem, Beijing Natl Lab Mol Sci,Natl Ctr Mass Spectromet, Beijing 100190, Peoples R China.; Zhu, ZH (reprint author), Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA.; Yu, XY (reprint author), Pacific Northwest Natl Lab, Earth & Biol Sci Directorate, Richland, WA 99354 USA. EM zihua.zhu@pnnl.gov; xiaoying.yu@pnnl.gov; fuyi.wang@iccas.ac.cn RI Zhu, Zihua/K-7652-2012 FU NSFC [21127901, 21135006, 21321003]; Chemical Imaging Initiative; Pacific Northwest National Laboratory (PNNL); PNNL Environmental and Biological Directorate seed LDRD fund FX F.W., Z.W., Y.Z., and K.W. thank the NSFC (Grant Nos. 21127901, 21135006, 21321003) for support. This work was partially supported by the Chemical Imaging Initiative. Z.Z. thanks for support from an FY2016 open call LDRD fund of the Pacific Northwest National Laboratory (PNNL) and X.-Y.Y. thanks the PNNL Environmental and Biological Directorate seed LDRD fund. A U.S. Patent (#9274059) based on the electrochemical SALVI invention by Battelle was granted on 03/01/2016. The work was performed at EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research located at PNNL. We also thank Dr. Mark E. Bowden at EMSL and Prof. Lijun Wan and Prof. Lanqun Mao at Institute of Chemistry, Chinese Academy of Sciences, for stimulating discussion. NR 39 TC 1 Z9 1 U1 8 U2 8 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0003-2700 EI 1520-6882 J9 ANAL CHEM JI Anal. Chem. PD JAN 3 PY 2017 VL 89 IS 1 BP 960 EP 965 DI 10.1021/acs.analchem.6b04189 PG 6 WC Chemistry, Analytical SC Chemistry GA EG8ZO UT WOS:000391346600089 PM 27936704 ER PT J AU da Jornada, FH Qiu, DY Louie, SG AF da Jornada, Felipe H. Qiu, Diana Y. Louie, Steven G. TI Nonuniform sampling schemes of the Brillouin zone for many-electron perturbation-theory calculations in reduced dimensionality SO PHYSICAL REVIEW B LA English DT Article ID OPTICAL-PROPERTIES; HOLE EXCITATIONS; QUASI-PARTICLE; SEMICONDUCTORS; INSULATORS AB First-principles calculations based on many-electron perturbation theory methods, such as the ab initio GW and GW plus Bethe-Salpeter equation (GW-BSE) approach, are reliable ways to predict quasiparticle and optical properties of materials, respectively. However, these methods involve more care in treating the electronelectron interaction and are considerably more computationally demanding when applied to systems with reduced dimensionality, since the electronic confinement leads to a slower convergence of sums over the Brillouin zone due to a much more complicated screening environment that manifests in the " head" and " neck" elements of the dielectric matrix. Here we present two schemes to sample the Brillouin zone for GW and GW-BSE calculations: the nonuniform neck subsampling method and the clustered sampling interpolation method, which can respectively be used for a family of single-particle problems, such as GW calculations, and for problems involving the scattering of two-particle states, such as when solving the BSE. We tested these methods on several few-layer semiconductors and graphene and show that they perform a much more efficient sampling of the Brillouin zone and yield two to three orders of magnitude reduction in the computer time. These two methods can be readily incorporated into several ab initio packages that compute electronic and optical properties through the GW and GW-BSE approaches. C1 [Louie, Steven G.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Louie, SG (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM sglouie@berkeley.edu FU Center for Computational Study of Excited State Phenomena in Energy Materials [DE-AC02-05CH11231]; NSF [DGE 1106400]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Center for Computational Study of Excited State Phenomena in Energy Materials at the Lawrence Berkeley National Laboratory, which is funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division under Contract No. DE-AC02-05CH11231, as part of the Computational Materials Sciences Program. D.Y.Q. acknowledges support from the NSF Graduate Research Fellowship Grant No. DGE 1106400. Computational resources have been provided 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. NR 25 TC 0 Z9 0 U1 4 U2 4 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9950 EI 2469-9969 J9 PHYS REV B JI Phys. Rev. B PD JAN 3 PY 2017 VL 95 IS 3 AR 035109 DI 10.1103/PhysRevB.95.03109 PG 12 WC Physics, Condensed Matter SC Physics GA EG8LN UT WOS:000391308600008 ER PT J AU Kochanczyk, M Kocieniewski, P Kozlowska, E Jaruszewicz-Blonska, J Sparta, B Pargett, M Albeck, JG Hlavacek, WS Lipniacki, T AF Kochanczyk, Marek Kocieniewski, Pawel Kozlowska, Emilia Jaruszewicz-Blonska, Joanna Sparta, Breanne Pargett, Michael Albeck, John G. Hlavacek, William S. Lipniacki, Tomasz TI Relaxation oscillations and hierarchy of feedbacks in MAPK signaling SO SCIENTIFIC REPORTS LA English DT Article ID PROTEIN-KINASE CASCADES; NEGATIVE-FEEDBACK; CELL FATE; RAS ACTIVATION; EGF-RECEPTOR; ERK; MECHANISMS; NETWORKS; PATHWAY; PROLIFERATION AB We formulated a computational model for a MAPK signaling cascade downstream of the EGF receptor to investigate how interlinked positive and negative feedback loops process EGF signals into ERK pulses of constant amplitude but dose-dependent duration and frequency. A positive feedback loop involving RAS and SOS, which leads to bistability and allows for switch-like responses to inputs, is nested within a negative feedback loop that encompasses RAS and RAF, MEK, and ERK that inhibits SOS via phosphorylation. This negative feedback, operating on a longer time scale, changes switch-like behavior into oscillations having a period of 1 hour or longer. Two auxiliary negative feedback loops, from ERK to MEK and RAF, placed downstream of the positive feedback, shape the temporal ERK activity profile but are dispensable for oscillations. Thus, the positive feedback introduces a hierarchy among negative feedback loops, such that the effect of a negative feedback depends on its position with respect to the positive feedback loop. Furthermore, a combination of the fast positive feedback involving slow-diffusing membrane components with slower negative feedbacks involving faster diffusing cytoplasmic components leads to local excitation/global inhibition dynamics, which allows the MAPK cascade to transmit paracrine EGF signals into spatially non-uniform ERK activity pulses. C1 [Kochanczyk, Marek; Kocieniewski, Pawel; Jaruszewicz-Blonska, Joanna; Lipniacki, Tomasz] Polish Acad Sci, Inst Fundamental Technol Res, Warsaw, Poland. [Kozlowska, Emilia] Silesian Tech Univ, Inst Automat Control, Gliwice, Poland. [Sparta, Breanne; Pargett, Michael; Albeck, John G.] Univ Calif Davis, Dept Mol & Cellular Biol, Davis, CA 95616 USA. [Hlavacek, William S.] Los Alamos Natl Lab, Div Theoret, Theoret Biol & Biophys Grp, Los Alamos, NM USA. [Kozlowska, Emilia] Univ Helsinki, Genome Scale Biol, Fac Med, Res Programs Unit, Helsinki, Finland. RP Kochanczyk, M; Lipniacki, T (reprint author), Polish Acad Sci, Inst Fundamental Technol Res, Warsaw, Poland. EM mkochan@ippt.pan.pl; tlipnia@ippt.pan.pl FU National Science Center (Poland) [2014/13/B/NZ2/03840, 2013/09/N/NZ2/02631, 2013/11/N/NZ2/02481]; WWTF [MA14-049]; National Institutes of Health/National Institute of General Medical Sciences [P50GM085273]; American Cancer Society [IRG-95-125-16] FX This study is supported by National Science Center (Poland) grant 2014/13/B/NZ2/03840 (www.ncn.gov.pl) and WWTF grant MA14-049 (www.wwtf.at). MK is supported by National Science Center (Poland) grant 2013/09/N/NZ2/02631 (www.ncn.gov.pl). PK is supported by National Science Center (Poland) grant 2013/11/N/NZ2/02481 (www.ncn.gov.pl). WSH is supported by National Institutes of Health/National Institute of General Medical Sciences grant P50GM085273 (www.nih.gov/www.nigms.nih.gov). MP, BS, and JGA are supported in part by the American Cancer Society (IRG-95-125-16). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 65 TC 1 Z9 1 U1 6 U2 6 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD JAN 3 PY 2017 VL 7 AR 38244 DI 10.1038/srep38244 PG 15 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EG4OA UT WOS:000391022400001 PM 28045041 ER PT J AU Li, J Fan, C Ding, J Xue, S Chen, Y Li, Q Wang, H Zhang, X AF Li, Jin Fan, C. Ding, J. Xue, S. Chen, Y. Li, Q. Wang, H. Zhang, X. TI In situ heavy ion irradiation studies of nanopore shrinkage and enhanced radiation tolerance of nanoporous Au SO SCIENTIFIC REPORTS LA English DT Article ID TRANSMISSION ELECTRON-MICROSCOPE; HELIUM IMPLANTATION; NANOTWINNED METALS; DAMAGE; NEUTRON; CLUSTERS; IRON; NANOLAYERS; ALLOYS; STEELS AB High energy particle radiations induce severe microstructural damage in metallic materials. Nanoporous materials with a giant surface-to-volume ratio may alleviate radiation damage in irradiated metallic materials as free surface are defect sinks. Here we show, by using in situ Kr ion irradiation in a transmission electron microscope at room temperature, that nanoporous Au indeed has significantly improved radiation tolerance comparing with coarse-grained, fully dense Au. In situ studies show that nanopores can absorb and eliminate a large number of radiation-induced defect clusters. Meanwhile, nanopores shrink (self-heal) during radiation, and their shrinkage rate is pore size dependent. Furthermore, the in situ studies show dose-rate-dependent diffusivity of defect clusters. This study sheds light on the design of radiation-tolerant nanoporous metallic materials for advanced nuclear reactor applications. C1 [Li, Jin] Texas A&M Univ, Dept Mat Sci & Engn, College Stn, TX 77843 USA. [Fan, C.; Ding, J.; Li, Q.; Wang, H.; Zhang, X.] Purdue Univ, Sch Mat Engn, W Lafayette, IN 47907 USA. [Xue, S.; Zhang, X.] Texas A&M Univ, Dept Mech Engn, College Stn, TX 77843 USA. [Chen, Y.] Los Alamos Natl Lab, MPA CINT, Los Alamos, NM 87545 USA. [Wang, H.] Texas A&M Univ, Dept Elect & Comp Engn, College Stn, TX 77843 USA. RP Zhang, X (reprint author), Purdue Univ, Sch Mat Engn, W Lafayette, IN 47907 USA.; Zhang, X (reprint author), Texas A&M Univ, Dept Mech Engn, College Stn, TX 77843 USA. EM xzhang98@purdue.edu RI Chen, Youxing/P-5006-2016 OI Chen, Youxing/0000-0003-1111-4495 FU NSF-DMR-Metallic Materials and Nanostructures Program [1643915]; Petroleum Research Foundation [53741 - ND10]; DoE-OBES [DE-SC0016337]; US Office of Naval Research (ONR) [N00014-16-1-2778]; DOE-Office of Nuclear Energy FX We acknowledge financial support by NSF-DMR-Metallic Materials and Nanostructures Program under grant no. 1643915. JD is supported financially by Petroleum Research Foundation # 53741 - ND10. S. Xue is supported by DoE-OBES under grant no. DE-SC0016337. H.W. acknowledges the support from the US Office of Naval Research (ONR, N00014-16-1-2778). We also acknowledge the use of microscopes at the Microscopy and Imaging Center at Texas A&M University and the DoE Center for Integrated Nanotechnologies managed by Los Alamos National Laboratory. The IVEM facility at Argonne National Laboratory is supported by DOE-Office of Nuclear Energy. NR 53 TC 0 Z9 0 U1 16 U2 16 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD JAN 3 PY 2017 VL 7 AR 39484 DI 10.1038/srep39484 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EG4PF UT WOS:000391025500001 PM 28045044 ER PT J AU Zamiri, M Anwar, F Klein, BA Rasoulof, A Dawson, NM Schuler-Sandy, T Deneke, CF Ferreira, SO Cavallo, F Krishna, S AF Zamiri, Marziyeh Anwar, Farhana Klein, Brianna A. Rasoulof, Amin Dawson, Noel M. Schuler-Sandy, Ted Deneke, Christoph F. Ferreira, Sukarno O. Cavallo, Francesca Krishna, Sanjay TI Antimonide-based membranes synthesis integration and strain engineering SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE antimonide; membranes; transfer; infrared; integration ID OPTICAL-PROPERTIES; QUANTUM-WELLS; HOLE MOBILITY; SEMICONDUCTOR; SUPERLATTICES; NANOMEMBRANE; PHOTODETECTORS; PERFORMANCE; TRANSISTORS; SYSTEMS AB Antimonide compounds are fabricated in membrane form to enable materials combinations that cannot be obtained by direct growth and to support strain fields that are not possible in the bulk. InAs/(InAs, Ga) Sb type II superlattices (T2SLs) with different in-plane geometries are transferred from a GaSb substrate to a variety of hosts, including Si, polydimethylsiloxane, and metal-coated substrates. Electron microscopy shows structural integrity of transferred membranes with thickness of 100 nm to 2.5 mu m and lateral sizes from 24 x 24 mu m(2) to 1 x 1 cm(2). Electron microscopy reveals the excellent quality of the membrane interface with the new host. The crystalline structure of the T2SL is not altered by the fabrication process, and a minimal elastic relaxation occurs during the release step, as demonstrated by X-ray diffraction and mechanical modeling. A method to locally strain-engineer antimonide-based membranes is theoretically illustrated. Continuum elasticity theory shows that up to similar to 3.5% compressive strain can be induced in an InSb quantum well through external bending. Photoluminescence spectroscopy and characterization of an IR photodetector based on InAs/GaSb bonded to Si demonstrate the functionality of transferred membranes in the IR range. C1 [Zamiri, Marziyeh; Anwar, Farhana; Dawson, Noel M.; Cavallo, Francesca; Krishna, Sanjay] Univ New Mexico, Dept Elect & Comp Engn, Albuquerque, NM 87106 USA. [Zamiri, Marziyeh; Anwar, Farhana; Rasoulof, Amin; Dawson, Noel M.; Cavallo, Francesca; Krishna, Sanjay] Univ New Mexico, Ctr High Technol Mat, Albuquerque, NM 87106 USA. [Klein, Brianna A.] Sandia Natl Labs, Albuquerque, NM 87123 USA. [Schuler-Sandy, Ted] Raytheon, Albuquerque, NM 87106 USA. [Deneke, Christoph F.] Ctr Nacl Pesquisa Energia & Mat, Lab Nacl Nanotecnol, BR-13083100 Campinas, SP, Brazil. [Ferreira, Sukarno O.] Univ Fed Vicosa, Dept Fis, BR-36570000 Vicosa, MG, Brazil. RP Zamiri, M (reprint author), Univ New Mexico, Dept Elect & Comp Engn, Albuquerque, NM 87106 USA.; Zamiri, M (reprint author), Univ New Mexico, Ctr High Technol Mat, Albuquerque, NM 87106 USA. EM marziyeh.zamiri@gmail.com; skrishna@chtm.unm.edu RI Deneke, Christoph/C-6828-2008; Ferreira, Sukarno/E-1411-2011 OI Deneke, Christoph/0000-0002-8556-386X; Ferreira, Sukarno/0000-0001-8174-0200 FU CNPq; LNLS; Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP); Air Force Research Laboratory [FA9453-14-1-0248]; University of New Mexico Microelectronics Endowed Chair FX We thank Sharon Steely for her help editing the paper and Dr. Ying-Bin Yang for his assistance in sample preparation via focused ion beam, electron microscopy, and electron dispersion spectroscopy. M.Z. thanks Vinita Dahiya and Dr. Alireza Kazemi for useful discussions. C.F.D. and S.O.F. acknowledge CNPq and LNLS for partially funding their work at the XRD2 beamline, and thank the beamline staff for their help and Sergio Luiz Morelhao for his comments during data analysis. C.F.D. thanks Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP) for financial support. This work was supported by Air Force Research Laboratory Grant FA9453-14-1-0248 and the University of New Mexico Microelectronics Endowed Chair. NR 58 TC 0 Z9 0 U1 7 U2 7 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD JAN 3 PY 2017 VL 114 IS 1 BP E1 EP E8 DI 10.1073/pnas.1615645114 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EG5OM UT WOS:000391093700001 PM 27986953 ER PT J AU Dale, JB Smeesters, PR Courtney, HS Penfound, TA Hohn, CM Smith, JC Baudry, JY AF Dale, James B. Smeesters, Pierre R. Courtney, Harry S. Penfound, Thomas A. Hohn, Claudia M. Smith, Jeremy C. Baudry, Jerome Y. TI Structure-based design of broadly protective group a streptococcal M protein-based vaccines SO VACCINE LA English DT Article DE Group A streptococcal vaccine; M protein; Structure-based design; Broadly neutralizing antibodies ID STRUCTURE PREDICTION; GLOBAL BURDEN; PEP-FOLD; IMMUNOGENICITY; PYOGENES; PEPTIDE; MECHANISMS; EPITOPES; DISEASE; BINDING AB Background: A major obstacle to the development of broadly protective M protein-based group A streptococcal (GAS) vaccines is the variability within the N-terminal epitopes that evoke potent bactericidal antibodies. The concept of M type-specific protective immune responses has recently been challenged based on the observation that multivalent M protein vaccines elicited cross-reactive bactericidal antibodies against a number of non-vaccine M types of GAS. Additionally, a new "cluster-based" typing system of 175 M proteins identified a limited number of clusters containing closely related M proteins, In the current study, we used the emm cluster typing system, in combination with computational structure-based peptide modeling, as a novel approach to the design of potentially broadly protective M protein-based vaccines. Methods: M protein sequences (AA 16-50) from the E4 cluster containing 17 emm types of GAS were analyzed using de novo 3-D structure prediction tools and the resulting structures subjected to chemical diversity analysis to identify sequences that were the most representative of the 3-D physicochemical properties of the M peptides in the cluster. Five peptides that spanned the range of physicochemical attributes of all 17 peptides were used to formulate synthetic and recombinant vaccines. Rabbit antisera were assayed for antibodies that cross-reacted with E4 peptides and whole bacteria by ELISA and for bactericidal activity against all E4G AS. Results: The synthetic vaccine rabbit antisera reacted with all 17 E4 M peptides and demonstrated bactericidal activity against 15/17 E4G AS. A recombinant hybrid vaccine containing the same E4 peptides also elicited antibodies that cross-reacted with all E4 M peptides. Conclusions: Comprehensive studies using structure-based design may result in a broadly protective M peptide vaccine that will elicit cluster-specific and emm type-specific antibody responses against the majority of clinically relevant emm types of GAS. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Dale, James B.; Courtney, Harry S.; Penfound, Thomas A.; Hohn, Claudia M.] Univ Tennessee, Ctr Hlth Sci, Dept Med, Memphis, TN 38163 USA. [Dale, James B.] Univ Tennessee, Ctr Hlth Sci, Dept Microbiol Immunol & Biochem, Memphis, TN 38163 USA. [Dale, James B.] Dept Vet Affairs Med Ctr, Memphis, TN USA. [Smeesters, Pierre R.] Univ Libre Bruxelles, Acad Children Hosp Queen Fabiola, Dept Pediat, Brussels, Belgium. [Smeesters, Pierre R.] Univ Libre Bruxelles, Mol Bacteriol Lab, Brussels, Belgium. [Smeesters, Pierre R.] Murdoch Childrens Res Inst, Grp Streptococcus Res Grp A, Melbourne, Vic, Australia. [Smeesters, Pierre R.] Univ Melbourne, Ctr Int Child Hlth, Melbourne, Vic, Australia. [Smith, Jeremy C.; Baudry, Jerome Y.] Univ Tennessee, Dept Biochem & Cellular & Mol Biol, Oak Ridge, TN USA. [Smith, Jeremy C.; Baudry, Jerome Y.] Univ Tennessee, Oak Ridge Natl Lab, Ctr Biophys Mol, Oak Ridge, TN 37831 USA. RP Dale, JB (reprint author), Univ Tennessee, Hlth Sci Ctr, Div Infect Dis, 956 Court Ave,Suite H300, Memphis, TN 38163 USA. EM jbdale@uthsc.edu FU U.S.P.H.S. National Institutes of Health [AI-010085] FX This work was supported by research funds from the U.S.P.H.S. National Institutes of Health AI-010085 (J.B.D.). NR 29 TC 0 Z9 0 U1 4 U2 4 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0264-410X EI 1873-2518 J9 VACCINE JI Vaccine PD JAN 3 PY 2017 VL 35 IS 1 BP 19 EP 26 DI 10.1016/j.vaccine.2016.11.065 PG 8 WC Immunology; Medicine, Research & Experimental SC Immunology; Research & Experimental Medicine GA EF7OC UT WOS:000390517900003 PM 27890396 ER PT J AU Engelmann, X Yao, SL Farquhar, ER Szilvasi, T Kuhlmann, U Hildebrandt, P Driess, M Ray, K AF Engelmann, Xenia Yao, Shenglai Farquhar, Erik R. Szilvasi, Tibor Kuhlmann, Uwe Hildebrandt, Peter Driess, Matthias Ray, Kallol TI A New Domain of Reactivity for High-Valent Dinuclear [M(mu-O)(2)M'] Complexes in Oxidation Reactions SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE dioxygen activation; heterobimetallic complex; metal-oxo complexes; NIH shift; nucleophilic oxidant ID STRUCTURAL-CHARACTERIZATION; DIOXYGEN ACTIVATION; BIS(MU-OXO) COMPLEXES; COPPER; LIGANDS; METAL; CORE; OXO; HYDROXYLATION; TEMPERATURE AB The strikingly different reactivity of a series of homo-and heterodinuclear [(MIII)(mu-O)(2)(M-III)'](2+) (M = Ni; M'= Fe, Co, Ni and M = M'= Co) complexes with beta-diketiminate ligands in electrophilic and nucleophilic oxidation reactions is reported, and can be correlated to the spectroscopic features of the [(M-III)(mu-O)(2)(M-III)'](2+) core. In particular, the unprecedented nucleophilic reactivity of the symmetric [Ni-III(mu-O)(2)Ni-III](2+) complex and the decay of the asymmetric [Ni-III(mu-O)(2)Co-III](2+) core through aromatic hydroxylation reactions represent a new domain for high-valent bis(mu-oxido) dimetal reactivity. C1 [Engelmann, Xenia; Ray, Kallol] Humboldt Univ, Dept Chem, Brook Taylor Str 2, D-12489 Berlin, Germany. [Yao, Shenglai; Kuhlmann, Uwe; Hildebrandt, Peter; Driess, Matthias] Tech Univ Berlin, Dept Chem, Str 17 Juni 135, D-10623 Berlin, Germany. [Farquhar, Erik R.] Brookhaven Natl Lab, Case Ctr Synchrotron Biosci, NSLS 2, Upton, NY 11973 USA. [Szilvasi, Tibor] Budapest Univ Technol & Econ, Dept Inorgan & Analyt Chem, Szent Gellert Ter 4, H-1111 Budapest, Hungary. RP Ray, K (reprint author), Humboldt Univ, Dept Chem, Brook Taylor Str 2, D-12489 Berlin, Germany.; Driess, M (reprint author), Tech Univ Berlin, Dept Chem, Str 17 Juni 135, D-10623 Berlin, Germany. EM matthias.driess@tu-berlin.de; kallol.ray@chemie.hu-berlin.de FU DFG (Cluster of Excellence " Unifying Concepts in Catalysis") [EXC 314-2]; Heisenberg Program of DFG; COST [CM1305]; New Szechenyi Plan [TAMOP-4.2.2/B-10/1-2010-0009]; DOE Office of Science [DE-AC02-76SF00515, DE-SC0012704]; NIH [P30-EB-009998] FX Financial support from the DFG (Cluster of Excellence " Unifying Concepts in Catalysis"; EXC 314-2) is gratefully acknowledged. K. R. also thanks the Heisenberg Program of DFG for financial support. X. E. and K. R. also thanks the COST action CM1305 (ECOSTBio). T. S. is grateful for generous support by The New Szechenyi Plan TAMOP4.2.2/B-10/ 1-2010-0009. XAS experiments were conducted at SSRL beamline 2-2 (SLACNational Accelerator Laboratory, USA), with support from the DOE Office of Science (DE-AC02-76SF00515 and DE-SC0012704) and NIH P30-EB-009998. NR 32 TC 1 Z9 1 U1 3 U2 3 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1433-7851 EI 1521-3773 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PD JAN 2 PY 2017 VL 56 IS 1 BP 297 EP 301 DI 10.1002/anie.201607611 PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA EL8HP UT WOS:000394861200044 PM 27906528 ER PT J AU Li, WM Qu, XP Alam, T Yang, FH Chang, W Khan, J Li, C AF Li, Wenming Qu, Xiaopeng Alam, Tamanna Yang, Fanghao Chang, Wei Khan, Jamil Li, Chen TI Enhanced flow boiling in microchannels through integrating multiple micro-nozzles and reentry microcavities SO APPLIED PHYSICS LETTERS LA English DT Article ID CRITICAL HEAT-FLUX; FREQUENCY 2-PHASE OSCILLATIONS; PARALLEL MICROCHANNELS; SURFACE MICROCHANNELS; NANOWIRES; COATINGS; WATER AB In a microchannel system, a higher mass velocity can lead to enhanced flow boiling performances, but at a cost of two-phase pressure drop. It is highly desirable to achieve a high heat transfer rate and critical heat flux (CHF) exceeding 1 kW/cm(2) without elevating the pressure drop, particularly, at a reduced mass velocity. In this study, we developed a microchannel configuration that enables more efficient utilization of the coolant through integrating multiple microscale nozzles connected to auxiliary channels as well as microscale reentry cavities on sidewalls of main microchannels. We achieved a CHF of 1016 W/cm(2) with a 50% less mass velocity, i.e., 680 kg/m(2)s, compared to the two-nozzle configuration developed in our previous studies. Two primary enhancement mechanisms are: (a) the enhanced global liquid supply by four evenly distributed micronozzles, particularly near the outlet region and (b) the effective management of local dryout by the capillary flow-induced sustainable thin liquid film resulting from an array of microscale cavities. A significantly improved heat transfer coefficient of 131 kW/m(2) K at a mass velocity of 680 kg/m(2) s is attributed to the enhanced nucleate boiling, the established capillary/thin film evaporation, and the induced advection from the present microchannel configuration. All these significant enhancements have been achieved with a similar to 55% lower two-phase pressure drop. Published by AIP Publishing. C1 [Li, Wenming; Qu, Xiaopeng; Alam, Tamanna; Chang, Wei; Khan, Jamil; Li, Chen] Univ South Carolina, Dept Mech Engn, Columbia, SC 29208 USA. [Yang, Fanghao] Princeton Plasma Phys Lab, Princeton, NJ 08540 USA. RP Li, C (reprint author), Univ South Carolina, Dept Mech Engn, Columbia, SC 29208 USA. EM LI01@cec.sc.edu FU U.S. Department of Defense, Office of Naval Research [N000141210724]; National Science Foundation [ECS-0335765] FX This work was supported by the U.S. Department of Defense, Office of Naval Research under the Grant No. N000141210724 (Program Officer Dr. Mark Spector). Devices were fabricated at Institute of Electronics and Nanotechnology (IEN) in Georgia Tech, which are supported by the National Science Foundation under the Grant No. ECS-0335765. SEM images were taken at USC Microscopy Center. NR 36 TC 0 Z9 0 U1 4 U2 4 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD JAN 2 PY 2017 VL 110 IS 1 AR 014104 DI 10.1063/1.4973495 PG 5 WC Physics, Applied SC Physics GA EI9NI UT WOS:000392834600052 ER PT J AU Marchevsky, M Gourlay, SA AF Marchevsky, M. Gourlay, S. A. TI Acoustic thermometry for detecting quenches in superconducting coils and conductor stacks SO APPLIED PHYSICS LETTERS LA English DT Article ID MAGNETS; EMISSION; MODULI AB Quench detection capability is essential for reliable operation and protection of superconducting magnets, coils, cables, and machinery. We propose a quench detection technique based on sensing local temperature variations in the bulk of a superconducting winding by monitoring its transient acoustic response. Our approach is primarily aimed at coils and devices built with high-temperature superconductor materials where quench detection using standard voltage-based techniques may be inefficient due to the slow velocity of quench propagation. The acoustic sensing technique is noninvasive, fast, and capable of detecting temperature variations of less than 1K in the interior of the superconductor cable stack in a 77K cryogenic environment. We show results of finite element modeling and experiments conducted on a model superconductor stack demonstrating viability of the technique for practical quench detection, discuss sensitivity limits of the technique, and its various applications. Published by AIP Publishing. C1 [Marchevsky, M.; Gourlay, S. A.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Marchevsky, M (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. FU U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 22 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD JAN 2 PY 2017 VL 110 IS 1 AR 012601 DI 10.1063/1.4973466 PG 5 WC Physics, Applied SC Physics GA EI9NI UT WOS:000392834600033 ER PT J AU Zhang, FX Zhao, SJ Jin, K Bei, H Popov, D Park, C Neuefeind, JC Weber, WJ Zhang, YW AF Zhang, F. X. Zhao, Shijun Jin, Ke Bei, H. Popov, D. Park, Changyong Neuefeind, J. C. Weber, W. J. Zhang, Yanwen TI Pressure-induced fcc to hcp phase transition in Ni-based high entropy solid solution alloys SO APPLIED PHYSICS LETTERS LA English DT Article ID IRON; THERMODYNAMICS; VERSION; STRAIN; GIBBS2 AB A pressure-induced phase transition from the fcc to a hexagonal close-packed (hcp) structure was found in NiCoCrFe solid solution alloy starting at 13.5 GPa. The phase transition is very sluggish and the transition did not complete at similar to 40 GPa. The hcp structure is quenchable to ambient pressure. Only a very small amount (< 5%) of hcp phase was found in the isostructural NiCoCr ternary alloy up to the pressure of 45 GPa and no obvious hcp phase was found in NiCoCrFePd system till to 74 GPa. Ab initio Gibbs free energy calculations indicated the energy differences between the fcc and the hcp phases for the three alloys are very small, but they are sensitive to temperature. The critical transition pressure in NiCoCrFe varies from similar to 1 GPa at room temperature to similar to 6 GPa at 500 K. C1 [Zhang, F. X.; Zhao, Shijun; Jin, Ke; Bei, H.; Weber, W. J.; Zhang, Yanwen] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Popov, D.; Park, Changyong] Carnegie Inst Sci, HPCAT, Geophys Lab, Argonne, IL 60439 USA. [Neuefeind, J. C.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA. [Weber, W. J.; Zhang, Yanwen] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. RP Zhang, FX (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. EM zhangf@ornl.gov RI Zhang, Fuxiang/P-7365-2015; Zhao, Shijun/E-1488-2017; Park, Changyong/A-8544-2008; OI Zhang, Fuxiang/0000-0003-1298-9795; Zhao, Shijun/0000-0003-0870-8153; Park, Changyong/0000-0002-3363-5788; Weber, William/0000-0002-9017-7365; Bei, Hongbin/0000-0003-0283-7990 FU Energy Dissipation to Defect Evolution (EDDE), an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy of Sciences; DOE-NNSA [DE-NA0001974]; DOE-BES [DEFG02-99ER45775]; DOE Office of Science by the Argonne National Laboratory [DE-AC02-06CH11357] FX This work was supported as part of the Energy Dissipation to Defect Evolution (EDDE), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy of Sciences. Neutron diffraction measurements used resources at the Spallation Neutron Source, a DOE Office of Science User Facility operated by the Oak Ridge National Laboratory. The XRD measurement was performed at HPCAT, which is supported by DOE-NNSA under Award No. DE-NA0001974 and DOE-BES under Award No. DEFG02-99ER45775. The Advanced Photon Source is a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by the Argonne National Laboratory under Contract No. DE-AC02-06CH11357. NR 41 TC 0 Z9 0 U1 16 U2 16 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0003-6951 EI 1077-3118 J9 APPL PHYS LETT JI Appl. Phys. Lett. PD JAN 2 PY 2017 VL 110 IS 1 AR 011902 DI 10.1063/1.4973627 PG 5 WC Physics, Applied SC Physics GA EI9NI UT WOS:000392834600015 ER PT J AU Aryal, N Reba, ML AF Aryal, Niroj Reba, Michele L. TI Transport and transformation of nutrients and sediment in two agricultural watersheds in Northeast Arkansas SO AGRICULTURE ECOSYSTEMS & ENVIRONMENT LA English DT Article DE Non-point source pollution; Agricultural drainage ditch; Surface water quality; Nitrogen; Phosphorus and sediment load; Nutrients and sediment load ID GULF-OF-MEXICO; SUBSURFACE DRAINAGE; COASTAL-PLAIN; NITROGEN; PHOSPHORUS; QUALITY; STREAM; MANAGEMENT; REMOVAL; NITRATE AB Understanding pollutant transport at different spatial and temporal scales is crucial to agroecosystems management and planning. This study aimed to reduce the knowledge gap between edge-of-field and larger agricultural watersheds. Nutrients and sediment transport and transformation at two small agricultural watersheds, Little River Ditches Basin (LRDB) and Lower St. Francis Basin (LSFB), in Northeast Arkansas, were evaluated. Flow, nutrients, and sediment were measured at 3-5 instream locations in these two contrasting watersheds. These watersheds differed in primary crop, soil type, and size. Differences in sediment and nutrients loads were measured between the two watersheds primarily due to differences in cropping practices and soil type. LSFB was dominated by rice farms and had more pollutant load per unit area but lower concentrations for all measured parameters except nitrate, whereas LRDB was dominated by cotton farms and had less pollutant load per unit area but higher concentrations. Turbidity increased considerably at LSFB, but it did not increase or decrease at LRDB as water traveled downstream. The median nitrate-N concentration at LRDB increased from 1.64 to 2.34 mg L-1 as watershed size increased, in contrast to no increase at LSFB. Total phosphorus (TP) and soluble reactive phosphorus (SRP) concentrations remained constant, but ammonium-N decreased as the water traveled downstream in both watersheds. Nitrate-N were high in spring and late fall at both watersheds. The annual loss of nitrate-N was 9.6 and 8.6 kg ha(-1), sediment was 1604 and 1958 kg ha(-1), and SRP was 0.8 and 0.9 kg ha(-1), respectively from LRDB and LSFB. Source control in spring and late fall could be more effective in reducing agricultural pollution. Published by Elsevier B.V. C1 [Aryal, Niroj; Reba, Michele L.] USDA ARS, Delta Water Management Res Unit, 504 Univ Loop E, Jonesboro, AR 72401 USA. [Aryal, Niroj] USDA ARS, Oak Ridge Inst Sci & Educ, Delta Water Management Res Unit, 504 Univ Loop E, Jonesboro, AR 72401 USA. RP Reba, ML (reprint author), USDA ARS, Delta Water Management Res Unit, 504 Univ Loop E, Jonesboro, AR 72401 USA. EM michele.reba@ars.usda.gov FU CEAP (Conservation Effect Assessment Project); U.S. Department of Energy; USDA; DOE [DE-AC05-06OR23100] FX This project was funded by CEAP (Conservation Effect Assessment Project). Our appreciation to Richard Mitchell Smith and members of Delta Water Management Research Unit, USDA-ARS, Jonesboro for research assistance and Ecotoxicology Research Facility at Arkansas State University for sample analysis. We sincerely thank two anonymous reviewers and the editor for constructive comments on the manuscript.; This research was supported in part by an appointment to the ARS Participation Program administered by the Oak Ridge Institute for Science and Education (ORISE) through an interagency agreement between the U.S. Department of Energy and the USDA. ORISE is managed by ORAU under DOE contract number DE-AC05-06OR23100. All opinions expressed in this paper are the author's and do not necessarily reflect the policies and views of USDA, ARS, DOE, or ORAU/ORISE. NR 59 TC 0 Z9 0 U1 12 U2 12 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-8809 EI 1873-2305 J9 AGR ECOSYST ENVIRON JI Agric. Ecosyst. Environ. PD JAN 2 PY 2017 VL 236 BP 30 EP 42 DI 10.1016/j.agee.2016.11.006 PG 13 WC Agriculture, Multidisciplinary; Ecology; Environmental Sciences SC Agriculture; Environmental Sciences & Ecology GA EJ0GN UT WOS:000392886700004 ER PT J AU Wang, JJ Kang, QJ Chen, L Rahman, SS AF Wang, Junjian Kang, Qinjun Chen, Li Rahman, Sheik S. TI Pore-scale lattice Boltzmann simulation of micro-gaseous flow considering surface diffusion effect SO INTERNATIONAL JOURNAL OF COAL GEOLOGY LA English DT Article DE Lattice Boltzmann method; Adsorbed gas; Surface diffusion; Micro-gaseous flow ID SHALE GAS-RESERVOIRS; MICROCHANNEL FLOW; PERMEABILITY PREDICTION; BOUNDARY-CONDITIONS; ADSORPTION; TRANSPORT; MODEL; NANOPORES; EQUATION; METHANE AB Recent studies have shown that adsorbed gas and its surface diffusion have profound influence on micro gaseous flow through organic pores in shale gas reservoirs. In this paper, a multiple-relaxation-time (MRT) LB model is adopted to estimate the apparent permeability of organic shale and a new boundary condition, which combines Langmuir adsorption theory with Maxwellian diffusive reflection boundary condition, is proposed to capture gas slip and surface diffusion of adsorbed gas. The simulation results match well with previous studies carried out using Molecular Dynamics (MD) and show that Maxwell slip boundary condition fails to characterize gas transport in the near wall region under the influence of the adsorbed gas. The total molar flux can be either enhanced or reduced depending on variations in adsorbed gas coverage and surface diffusion velocity. The effects of pore width, pressure as well as Langmuir properties on apparent permeability of methane transport in organic pores are further studied. It is found that the surface transport plays a significant role in determining the apparent permeability, and the variation of apparent permeability with pore size and pressure is affected by the adsorption and surface diffusion. (C) 2016 Elsevier B.V. All rights reserved. C1 [Wang, Junjian; Rahman, Sheik S.] Univ New S Wales, Sch Petr Engn, Sydney, NSW 2033, Australia. [Kang, Qinjun; Chen, Li] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM 87545 USA. [Chen, Li] Xi An Jiao Tong Univ, Sch Energy & Power Engn, Key Lab Thermo Fluid Sci & Engn MOE, Xian 710049, Peoples R China. RP Rahman, SS (reprint author), Univ New S Wales, Sch Petr Engn, Sydney, NSW 2033, Australia. EM sheik.rahman@unsw.edu.au FU SCOPE; UNSW; LDRD program of LANL; China Scholarship Council (CSC); National Nature Science Foundation of China [51406145, 51136004]; DOE oil gas project FX The authors thank the support from SCOPE, UNSW and the LDRD program of LANL. J.W. thanks the financial support from the China Scholarship Council (CSC). L.C. thanks the support from National Nature Science Foundation of China (No. 51406145, 51136004), and Q.K. thanks the support from a DOE oil & gas project. NR 62 TC 1 Z9 1 U1 12 U2 12 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0166-5162 EI 1872-7840 J9 INT J COAL GEOL JI Int. J. Coal Geol. PD JAN 2 PY 2017 VL 169 BP 62 EP 73 DI 10.1016/j.coal.2016.11.013 PG 12 WC Energy & Fuels; Geosciences, Multidisciplinary SC Energy & Fuels; Geology GA EI5SX UT WOS:000392556100005 ER PT J AU Simian, M Bissell, MJ AF Simian, Marina Bissell, Mina J. TI Organoids: A historical perspective of thinking in three dimensions SO JOURNAL OF CELL BIOLOGY LA English DT Article ID MAMMARY EPITHELIAL-CELLS; RECONSTITUTED BASEMENT-MEMBRANE; CASEIN GENE-EXPRESSION; PLURIPOTENT STEM-CELLS; CULTIVATED IN-VITRO; EXTRACELLULAR-MATRIX; FUNCTIONAL-DIFFERENTIATION; TRANSCRIPTIONAL ENHANCER; BRANCHING MORPHOGENESIS; 3-DIMENSIONAL CULTURE AB In the last ten years, there has been a dramatic surge in the number of publications where single or groups of cells are grown in substrata that have elements of basement membrane leading to the formation of tissue-like structures referred to as organoids. However, this field of research began many decades ago, when the pioneers of cell culture began to ask questions we still ask today: How does organogenesis occur? How do signals integrate to make such vastly different tissues and organs given that the sequence of the genome in our trillions of cells is identical? Here, we summarize how work over the past century generated the conceptual framework that has allowed us to make progress in the understanding of tissue-specific morphogenetic programs. The development of cell culture systems that provide accurate and physiologically relevant models are proving to be key in establishing appropriate platforms for the development of new therapeutic strategies. C1 [Simian, Marina] Univ Nacl San Martin, Inst Nanosistemas, RA-1650 San Martin, Buenos Aires, Argentina. [Bissell, Mina J.] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. RP Simian, M (reprint author), Univ Nacl San Martin, Inst Nanosistemas, RA-1650 San Martin, Buenos Aires, Argentina.; Bissell, MJ (reprint author), Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. EM msimian@unsam.edu.ar; mjbissell@lbl.gov FU Instituto Nacional del Cancer, Ministerio de Salud de la Nacian, Argentina; National Cancer Institute; U.S. Department of Energy; U.S. Department of Defense; Breast Cancer Research Foundation FX The writing of this article is supported by a grant awarded by the Instituto Nacional del Cancer, Ministerio de Salud de la Nacian, Argentina, to M. Simian. M.J. Bissell's research is supported by the National Cancer Institute, the U.S. Department of Energy, the U.S. Department of Defense, and the Breast Cancer Research Foundation. NR 100 TC 2 Z9 2 U1 5 U2 5 PU ROCKEFELLER UNIV PRESS PI NEW YORK PA 950 THIRD AVE, 2ND FLR, NEW YORK, NY 10022 USA SN 0021-9525 EI 1540-8140 J9 J CELL BIOL JI J. Cell Biol. PD JAN 2 PY 2017 VL 216 IS 1 BP 31 EP 40 DI 10.1083/jcb.201610056 PG 10 WC Cell Biology SC Cell Biology GA EI5TD UT WOS:000392556800010 PM 28031422 ER PT J AU Gou, GY Young, JS Liu, X Rondinelli, JM AF Gou, Gaoyang Young, Joshua Liu, Xian Rondinelli, James M. TI Interplay of Cation Ordering and Ferroelectricity in Perovskite Tin Iodides: Designing a Polar Halide Perovskite for Photovoltaic Applications SO INORGANIC CHEMISTRY LA English DT Article ID FUNCTIONAL PERTURBATION-THEORY; SENSITIZED SOLAR-CELLS; AUGMENTED-WAVE METHOD; PHASE-TRANSITIONS; CRYSTAL-CHEMISTRY; PSEUDOPOTENTIALS; PERFORMANCE; OXIDES; LEAD; SEMICONDUCTOR AB Owing to its ideal semiconducting band gap and good carrier transport properties, the fully inorganic perovskite CsSnI3 has been proposed as a visible-light absorber for photovoltaic (PV) applications. However, compared to the organic inorganic lead halide perovskite CH3NH3PbI3, CsSnI3 solar cells display very low energy conversion efficiency. In this work, we propose a potential route to improve the PV properties of CsSnI3. Using first-principles calculations, we examine the crystal structures and electronic properties of CsSnI3, including its structural polymorphs. Next, we purposefully order Cs and Rb cations on the A site to create the double perovskite (CsRb)Sn2I6. We find that a stable ferroelectric polarization arises from the nontrivial coupling between polar displacements and octahedral rotations of the SnI6 network. These ferroelectric double perovskites are predicted to have energy band gaps and carrier effective masses similar to those of CsSnI3. More importantly, unlike nonpolar CsSnI3, the electric polarization present in ferroelectric (CsRb)Sn2I6 can effectively separate the photoexcited carriers, leading to novel ferroelectric PV materials with,potentially enhanced energy conversion efficiency. C1 [Gou, Gaoyang; Liu, Xian] Xi An Jiao Tong Univ, Frontier Inst Sci & Technol, Xian 710049, Peoples R China. [Gou, Gaoyang; Liu, Xian] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China. [Young, Joshua] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Rondinelli, James M.] Northwestern Univ, Dept Mat Sci & Engn, 2220 Campus Dr, Evanston, IL 60208 USA. [Rondinelli, James M.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Gou, GY (reprint author), Xi An Jiao Tong Univ, Frontier Inst Sci & Technol, Xian 710049, Peoples R China.; Gou, GY (reprint author), Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China.; Rondinelli, JM (reprint author), Northwestern Univ, Dept Mat Sci & Engn, 2220 Campus Dr, Evanston, IL 60208 USA.; Rondinelli, JM (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM gougaoyang@mail.xjtu.edu.cn; jrondinelli@northwestern.edu RI Rondinelli, James/A-2071-2009; Gou, Gaoyang/D-9289-2011 OI Rondinelli, James/0000-0003-0508-2175; FU National Basic Research Program of China [2012CB619402]; National Science Foundation of China [11574244]; National Supercomputer Center in Tianjin; NSF [DMR-1420620, ACI-1053575]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-06CH11357]; QUEST high-performance computing facility at Northwestern University; Office of the Provost, Office for Research; Northwestern University Information Technology FX Work at XJTU was supported by funding from the National Basic Research Program of China under Contract 2012CB619402, the National Science Foundation of China under Contract 11574244, and the National Supercomputer Center in Tianjin. J.Y. and J.M.R were supported by the NSF under Grant DMR-1420620 and the U.S. Department of Energy, Office of Basic Energy Sciences, under Grant DE-AC02-06CH11357. DFT calculations using VASP were performed on the Extreme Science and Engineering Discovery Environment, which was supported by the NSF (Grant ACI-1053575) and the QUEST high-performance computing facility at Northwestern University, which is jointly supported by the Office of the Provost, Office for Research, and Northwestern University Information Technology. NR 53 TC 0 Z9 0 U1 33 U2 33 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0020-1669 EI 1520-510X J9 INORG CHEM JI Inorg. Chem. PD JAN 2 PY 2017 VL 56 IS 1 BP 26 EP 32 DI 10.1021/acs.inorgchem.6b01701 PG 7 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EG7SJ UT WOS:000391248900004 PM 27682844 ER PT J AU Vathonne, E Andersson, DA Freyss, M Perriot, R Cooper, MWD Stanek, CR Bertolus, M AF Vathonne, Emerson Andersson, David A. Freyss, Michel Perriot, Romain Cooper, Michael W. D. Stanek, Christopher R. Bertolus, Marjorie TI Determination of Krypton Diffusion Coefficients in Uranium Dioxide Using Atomic Scale Calculations SO INORGANIC CHEMISTRY LA English DT Article ID DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; ELASTIC BAND METHOD; FISSION-PRODUCTS; IMPURITY DIFFUSION; SELF-DIFFUSION; NUCLEAR-FUELS; SADDLE-POINTS; BASIS-SET AB We present a study of the diffusion of krypton in UO2 using atomic scale calculations combined with diffusion models adapted to the system studied. The migration barriers of the elementary mechanisms for interstitial "or vacancy assisted migration are calculated in the DFT+U framework using the nudged elastic band method. The attempt frequencies are obtained from the phonon modes of the defect at the initial and saddle points using empirical potential methods. The diffusion coefficients of Kr in UO2 are then calculated by combining this data with diffusion models accounting for the concentration of vacancies and the interaction of vacancies with Kr atoms. We determined the preferred mechanism for Kr migration and the corresponding diffusion coefficient as a function of the oxygen chemical potential mu(o) or nonstoichiometry. For very hypostoichiometric (or U-rich) conditions, the most favorable mechanism is interstitial migration. For hylanstoichiometric UO2, migration is assisted by the bound Schottky defect and the charged uranium vacancy, V-U(4-). Around stoichiometry, migration assisted by the charged uranium-oxygen divacancy (V-Uo(4-)) and V-U(4-) is the favored mechanism. Finally, for hyperstoichiometric or O-rich conditions, the migration assisted by two V-U(4-) dominates. Kr migration is enhanced at higher mu(o), and in this regime, the activation energy will be between 4.09 and 0.73 eV depending on nonstoichiometry. The experimental values available are in the latter interval. Since it is very probable that these values were obtained for at least slightly hyperstoichiometric samples, our activation energies are consistent with the experimental data, even if further experiments with precisely controlled stoichiometry are needed to confirm these results. The mechanisms and trends with nonstoichiometry established for Kr are similar to those found in previous studies of Xe. C1 [Vathonne, Emerson; Freyss, Michel; Bertolus, Marjorie] CEA, DEN, DEC, Ctr Cadarache, F-13108 St Paul Les Durance, France. [Andersson, David A.; Perriot, Romain; Cooper, Michael W. D.; Stanek, Christopher R.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. RP Bertolus, M (reprint author), CEA, DEN, DEC, Ctr Cadarache, F-13108 St Paul Les Durance, France. EM marjorie.bertolus@cea.fr FU U.S. Department of Energy, Office of Nuclear Energy, Nuclear Energy Advanced Modeling and Simulation (NEAMS) program; GENCI-CCRT [x2014086922, x2015086922] FX Work at Los Alamos National Laboratory was sponsored by the U.S. Department of Energy, Office of Nuclear Energy, Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. This work was partly performed using HPC resources from GENCI-CCRT (Grants x2014086922 and x2015086922). The authors express their gratitude to G. Carlot and C. Sabathier for fruitful discussions. This research contributes to the joint programme on nuclear materials OPNM) of the European energy research alliance (EERA). NR 63 TC 0 Z9 0 U1 12 U2 12 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0020-1669 EI 1520-510X J9 INORG CHEM JI Inorg. Chem. PD JAN 2 PY 2017 VL 56 IS 1 BP 125 EP 137 DI 10.1021/acs.inorgchem.6b01560 PG 13 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EG7SJ UT WOS:000391248900016 PM 27983828 ER PT J AU Baddour, FG Hyre, AS Guillet, JL Pascual, D Lopez-de-Luzuriaga, JM Alam, TM Bacon, JW Doerrer, LH AF Baddour, Frederick G. Hyre, Ariel S. Guillet, Jesse L. Pascual, David Maria Lopez-de-Luzuriaga, Jose Alam, Todd M. Bacon, Jeffrey W. Doerrer, Linda H. TI Pt-Mg, Pt-Ca, and Pt-Zn Lantern Complexes and Metal-Only Donor-Acceptor Interactions SO INORGANIC CHEMISTRY LA English DT Article ID DENSITY-FUNCTIONAL THEORY; NMR CHEMICAL-SHIFTS; X-RAY STRUCTURES; CENTER-DOT-PT; Z-TYPE LIGAND; TRANSITION-METAL; MOLECULAR-STRUCTURES; CRYSTAL-STRUCTURES; SQUARE-PLANAR; DATIVE BONDS AB Pt-based heterobimetallic lantern complexes of the form [PtM(SOCR)(4)(L)] have been shown previously to form intermolecular metallophilic interactions and engage in anti-ferromagnetic coupling between lanterns having M atoms with open shell configurations. In order to understand better the influence of the carboxylate bridge and terminal ligand on the electronic structure, as well as the metal-metal interactions within each lantern unit, a series of diamagnetic lantern complexes, [PtMg(SAc)(4)(OH2)] (1), [PtMg(tba)(4)(OH2)] (2), [PtCa(tba)(4)(OH2)] (3), [Pan(tba)(4)(OH2)] (4), and a mononuclear control (Ph4P)(2)[Pt(SAc)(4)] (5) have been synthesized. Crystallographic data show dose Pt-M contacts enforced by the lantern structure in each dinudear case. 19813t-NMR spectroscopy of 1-4, (Ph4P)(2)[Pt(SAc)(4)] (5), and several previously reported lanterns revealed a strong chemical shift dependence on the identity of the second metal (M), mild influence by the thiocarboxylate ligand (SOCR; R = CH3 (thioacetate, SAc), C6H5 (thiobenzoate, tba)), and modest influence from the terminal ligand (L). Fluorescence spectroscopy has provided evidence for a Pt center dot center dot center dot Zn metallophilic interaction in [PtZn(SAc)(4)(OH2)], and computational studies demonstrate significant dative character. In all of 1-4, the short Pt M distances suggest that metal-only Lewis donor (Pt)-Lewis acceptor (M) interactions could be present. DFT and NBO calculations, however, show that only the Zn examples have appreciable covalent character, whereas the Mg and Ca complexes are much more ionic. C1 [Baddour, Frederick G.; Hyre, Ariel S.; Guillet, Jesse L.; Bacon, Jeffrey W.; Doerrer, Linda H.] Boston Univ, Dept Chem, 590 Commonwealth Ave, Boston, MA 02215 USA. [Pascual, David; Maria Lopez-de-Luzuriaga, Jose] Univ La Rioja, Ctr Invest Sintesis Quim, Dept Quim, Madre de Dios 51, Logrono 26004, Spain. [Alam, Todd M.] Sandia Natl Labs, Dept Organ Mat Sci, POB 5800, Albuquerque, NM 87185 USA. RP Doerrer, LH (reprint author), Boston Univ, Dept Chem, 590 Commonwealth Ave, Boston, MA 02215 USA. EM doerrer@bu.edu FU NSF-CCF [0829890]; DGI MINECO/FEDER [CTQ2016-75816-C2-2-P]; NSF-CHE [0619339]; NSF-DGE [1247312]; U.S. Department of Energy's National Nuclear Security Administration FX We thank NSF-CCF 0829890 (L.H.D.), NSF-CHE 0619339 (NMR spectrometer at Boston University), and NSF-DGE 1247312 (A.S.H.) for funding. J.M.L.-de-L. and D.P. thank DGI MINECO/FEDER (CTQ2016-75816-C2-2-P) for financial support. The 195Pt NMR spectroscopy (T.M.A.) was performed at Sandia National Laboratories, which is a multiprogram 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. We thank Mikkel Agerbaek for the X-ray crystal structure of 5, and Ruslan Tazhigulov for assistance with the COUP calculations, and James McNeely for helpful discussions. NR 113 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0020-1669 EI 1520-510X J9 INORG CHEM JI Inorg. Chem. PD JAN 2 PY 2017 VL 56 IS 1 BP 452 EP 469 DI 10.1021/acs.inorgchem.6b02372 PG 18 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EG7SJ UT WOS:000391248900051 PM 27936636 ER PT J AU de Laune, BP Rees, GJ Whitaker, MJ Hah, HY Johnson, CE Johnson, JA Brown, DE Tucker, MG Hansen, TC Berry, FJ Hanna, JV Greaves, C AF de Laune, Benjamin P. Rees, Gregory J. Whitaker, Mariana J. Hah, Hien-Yoong Johnson, Charles E. Johnson, Jacqueline A. Brown, Dennis E. Tucker, Matthew G. Hansen, Thomas C. Berry, Frank J. Hanna, John V. Greaves, Colin TI Oxygen Insertion Reactions within the One-Dimensional Channels of Phases Related-to FeSb2O4 SO INORGANIC CHEMISTRY LA English DT Article ID CRYSTAL-STRUCTURE; MAGNETIC-PROPERTIES; NMR-SPECTROSCOPY; RAMAN-SPECTRA; MNSB2O4; NIAS2O4; O-17 AB The structure of the mineral schafarzikite, FeSb2O4, has one-dimensional channels with walls comprising Sb3+ cations; the channels are separated by edge-linked FeO6 octahedra that form infinite chains parallel to the channels. Although this structure provides interest with respect to the magnetic and electrical properties associated with the chains and the possibility of chemistry that could occur within the channels, materials in this structural class have received very little attention. Here we show, for the first time, that heating selected phases in oxygen-rich atmospheres can result in relatively large oxygen uptakes (up to,similar to 2% by mass) at low temperatures (ca. 350 degrees C) while retaining the parent structure. Using a variety of structural and spectroscopic techniques, it is shown that oxygen is inserted into the channels to provide a structure with the potential to show high one-dimensional oxide ion conductivity. This is the first report of oxygen-excess phases derived from this structure. The oxygen insertion is accompanied not only by oxidation of Fe2+ to Fe3+ within the octahedral chains but also Sb3+ to Sb5+ in the channel walls. The formation of a defect cluster comprising one 5-coordinate Sb5+ ion (which is very rare in an oxide environment), two interstitial O2- ions, and two 4-coordinate Sb3+ ions is suggested and is consistent with all experimental observations. To the best of our knowledge, this is the first example of an oxidation process where the local energetics of the product dictate that simultaneous oxidation of two different cations must occur. This reaction, together with a wide range of cation substitutions that are possible on the transition metal sites, presents opportunities to explore the schafarzikite structure more extensively for a range of catalytic and electrocatalytic applications. C1 [de Laune, Benjamin P.; Whitaker, Mariana J.; Berry, Frank J.; Greaves, Colin] Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England. [Rees, Gregory J.; Hanna, John V.] Univ Warwick, Dept Phys, Coventry CV4 7AL, W Midlands, England. [Hah, Hien-Yoong; Johnson, Charles E.; Johnson, Jacqueline A.] Univ Tennessee, Inst Space, Ctr Laser Applicat, Tullahoma, TN 37388 USA. [Hah, Hien-Yoong; Johnson, Jacqueline A.] Univ Tennessee, Inst Space, Dept Mech Aeronaut & Biomed Engn, Tullahoma, TN 37388 USA. [Brown, Dennis E.] Northern Illinois Univ, Dept Phys, De Kalb, IL 60115 USA. [Tucker, Matthew G.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Hansen, Thomas C.] Inst Laue Langevin, BP 156, F-38042 Grenoble 9, France. RP Greaves, C (reprint author), Univ Birmingham, Sch Chem, Birmingham B15 2TT, W Midlands, England. EM c.greaves@bham.ac.uk FU EPSRC [EP/L014114/1]; Advantage West Midlands (AWM); European Regional Development Fund (ERDF); EPSRC; University of Warwick; Birmingham Science City Program; BBSRC; Birmingham Science City Advanced Materials FX We thank EPSRC for financial support of this research (EP/L014114/1) and EPSRC, EU and ILL for the provision of NPD facilities. We are grateful to Dr. Vladimir Pomjakushin for assistance in collecting the NPD data at PSI. We also thank Prof. Chris McConville and Dr. Marc Walker for the provision of XPS data. The X-ray diffractometers and Raman spectrometer used in this research were obtained through Birmingham Science City: Creating and Characterising Next Generation Advanced Materials (West Midlands Centre for Advanced Materials Project 1), with support from Advantage West Midlands (AWM) and part funded by the European Regional Development Fund (ERDF). We are grateful to Johnson Matthey for allowing us to use a dedicated apparatus for the exchange of 17O-enriched oxygen with samples heated at 350 degrees C. J.V.H. thanks the EPSRC, the University of Warwick and the Birmingham Science City Program for partial funding of the solid state NMR infrastructure at Warwick. The latter program accessed the Birmingham Science City Advanced Materials Project 1: Creating and Characterising Next Generation Advanced Materials, which derived support from Advantage West Midlands (AWM) and the European Regional Development Fund (ERDF). The UK 850 MHz National High Field Solid State NMR Facility used in this research was funded by EPSRC and BBSRC, as well as the University of Warwick including via part funding through Birmingham Science City Advanced Materials Projects 1 and 2 supported by Advantage West Midlands (AWM) and the European Regional Development Fund (ERDF). Data associated with the results shown in this paper are accessible from the University of Birmingham Archive: http://epapers.bham.ac.uk/2226/. NR 34 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0020-1669 EI 1520-510X J9 INORG CHEM JI Inorg. Chem. PD JAN 2 PY 2017 VL 56 IS 1 BP 594 EP 607 DI 10.1021/acs.inorgchem.6b02466 PG 14 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EG7SJ UT WOS:000391248900065 PM 27977159 ER PT J AU Pilgrim, CD Zavarin, M Casey, WH AF Pilgrim, Corey D. Zavarin, Mavrik Casey, William H. TI Pressure Dependence of Carbonate Exchange with [NpO2(CO3)(3)](4-) in Aqueous Solutions SO INORGANIC CHEMISTRY LA English DT Article ID NUCLEAR-MAGNETIC-RESONANCE; RESOLUTION NMR PROBE; C-13 NMR; DIOXOURANIUM(VI) COMPLEXES; METAL-COMPLEXES; WATER EXCHANGE; ION; SUBSTITUTION; MECHANISMS; SPECTROSCOPY AB The rates of ligand exchange into the geochemically important [NpO2(CO3)(3)](4-) aqueous complex are measured as a function of pressure in order to complement existing data on the isostructural [UO2(CO3)(3)](4-) complex. Experiments are conducted at pH conditions where the rate of exchange is independent of the proton concentration. Unexpectedly, the experiments show a distinct difference in the pressure dependencies of rates of exchange for the uranyl and neptunyl complexes. C1 [Pilgrim, Corey D.; Casey, William H.] Univ Calif Davis, Dept Chem, One Shields Ave, Davis, CA 95616 USA. [Casey, William H.] Univ Calif Davis, Dept Earth & Planetary Sci, One Shields Ave, Davis, CA 95616 USA. [Zavarin, Mavrik] Lawrence Livermore Natl Lab, Glenn T Seaborg Inst, Phys & Life Sci, Livermore, CA 94550 USA. RP Casey, WH (reprint author), Univ Calif Davis, Dept Chem, One Shields Ave, Davis, CA 95616 USA.; Casey, WH (reprint author), Univ Calif Davis, Dept Earth & Planetary Sci, One Shields Ave, Davis, CA 95616 USA. EM whcasey@ucdavis.edu FU Office of Basic Energy Science of the U.S. Department of Energy, Materials Science of Actinides Energy Frontier Research Center [DE-SC0001089]; Subsurface Biogeochemical Research Program of the U.S. Department of Energy's Office of Biological and Environmental Research [DE-AC52-07NA27344]; Department of Energy via the Nuclear Energy University Program-Integrated University Program FX The authors would like to thank Dr. Adele Panasci and Dr. Pihong Zhao for advice on the purification of neptunium, Dr. Stephen Harley for his knowledge in high-pressure NMR, and Dr. Harris Mason for his expertise in NMR (all from LLNL). Dr. Anna Oliveri is thanked for her help with the creation of this manuscript. This work was supported by the Office of Basic Energy Science of the U.S. Department of Energy as part of the Materials Science of Actinides Energy Frontier Research Center (DE-SC0001089) to W.H.C. The work at LLNL was supported by the Subsurface Biogeochemical Research Program of the U.S. Department of Energy's Office of Biological and Environmental Research under Contract DE-AC52-07NA27344 to LLNL. C.D.P. was also supported by a graduate student fellowship from Department of Energy via the Nuclear Energy University Program-Integrated University Program. NR 33 TC 0 Z9 0 U1 4 U2 4 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0020-1669 EI 1520-510X J9 INORG CHEM JI Inorg. Chem. PD JAN 2 PY 2017 VL 56 IS 1 BP 661 EP 666 DI 10.1021/acs.inorgchem.6b02604 PG 6 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EG7SJ UT WOS:000391248900072 PM 27959524 ER PT J AU An, LT Wang, H Teat, SJ Xu, F Wang, XL Wang, FM Li, J AF An, Litao Wang, Hao Teat, Simon J. Xu, Feng Wang, Xin-Long Wang, Fangming Li, Jing TI Selective Carbon Dioxide Adsorption by Two Robust Microporous Coordination Polymers (vol 55, pg 12923, 2016) SO INORGANIC CHEMISTRY LA English DT Correction C1 [Teat, Simon J.] Lawrence Berkeley Natl Lab, Adv Light Source, 1 Cyclotron Rd, Berkeley, CA 94720 USA. NR 1 TC 0 Z9 0 U1 0 U2 0 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0020-1669 EI 1520-510X J9 INORG CHEM JI Inorg. Chem. PD JAN 2 PY 2017 VL 56 IS 1 BP 692 EP 692 DI 10.1021/acs.inorgchem.6b02919 PG 1 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EG7SJ UT WOS:000391248900076 PM 27977165 ER PT J AU Wang, K Abdalla, AA Khaleel, MA Hilal, N Khraisheh, MK AF Wang, Kui Abdalla, Ahmed A. Khaleel, Mohammad A. Hilal, Nidal Khraisheh, Marwan K. TI Mechanical properties of water desalination and wastewater treatment membranes SO DESALINATION LA English DT Article DE Membrane; Wastewater treatment; Desalination; Stress state; Mechanical characterization; Mechanical properties ID HOLLOW-FIBER MEMBRANES; THIN-FILM COMPOSITE; REVERSE-OSMOSIS MEMBRANES; PRESSURE RETARDED OSMOSIS; NANOFIBROUS MICROFILTRATION MEMBRANES; HIGH-DENSITY POLYETHYLENE; COST CERAMIC MEMBRANES; SPACER-FILLED CHANNELS; ION-EXCHANGE MEMBRANES; BOVINE SERUM-ALBUMIN AB Applications of membrane technology in water desalination and wastewater treatment have increased significantly in the past few decades due to its many advantages over other water treatment technologies. Water treatment membranes provide high flux and contaminant rejection ability and require good mechanical strength and durability. Thus, assessing the mechanical properties of water treatment membranes is critical not only to their design, but also for studying their failure mechanisms, including the surface damage, mechanical and chemical ageing, delamination and loss of dimensional stability of the membranes. The various experimental techniques to assess the mechanical properties of wastewater treatment and desalination membranes are reviewed. Uniaxial tensile test, bending test, dynamic mechanical analysis, nanoindentation and bursting tests are the most widely used mechanical characterization methods for water treatment membranes. Mechanical degradations induced by fouling, chemical cleaning as well as membrane delamination are then discussed. Moreover, in order to study the membranes mechanical responses under similar loading conditions, the stress-state of the membranes are analyzed and advanced mechanical testing approaches are proposed. Some perspectives are highlighted to study the structure-properties relationship for wastewater treatment and water desalination membranes. (C) 2016 Elsevier B.V. All rights reserved. C1 [Wang, Kui; Abdalla, Ahmed A.; Khraisheh, Marwan K.] HBKU, QEERI, Qatar Fdn, POB 5825, Doha, Qatar. [Abdalla, Ahmed A.] HBKU, Coll Sci & Engn, Qatar Fdn, POB 5825, Doha, Qatar. [Khaleel, Mohammad A.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Hilal, Nidal] Swansea Univ, Coll Engn, CWATER, Swansea SA2 8PP, W Glam, Wales. RP Khraisheh, MK (reprint author), HBKU, QEERI, Qatar Fdn, POB 5825, Doha, Qatar. EM mkhraisheh@qf.org.qa OI Hilal, Nidal/0000-0001-7885-4020 NR 199 TC 0 Z9 0 U1 25 U2 25 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0011-9164 EI 1873-4464 J9 DESALINATION JI Desalination PD JAN 2 PY 2017 VL 401 SI SI BP 190 EP 205 DI 10.1016/j.desal.2016.06.032 PG 16 WC Engineering, Chemical; Water Resources SC Engineering; Water Resources GA ED8CO UT WOS:000389099800025 ER PT J AU Kim, HS Sumption, MD Bong, HJ Lim, H Collings, EW AF Kim, H. S. Sumption, M. D. Bong, H. J. Lim, H. Collings, E. W. TI Development of a multi-scale simulation model of tube hydroforming for superconducting RF cavities SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING LA English DT Article DE Hydroforming; Tube bulge test; Abaqus; FEM; Crystal plasticity; CP-FEM ID DUCTILE SINGLE-CRYSTALS; CRYSTALLOGRAPHIC TEXTURE; FCC METALS; DEFORMATION; STRAIN; ACCELERATORS; POLYCRYSTALS; TECHNOLOGY; PLASTICITY; EVOLUTION AB This work focuses on finite element modeling of the hydroforming process for niobium tubes intended for use in superconducting radio frequency (SRF) cavities. The hydroforming of tubular samples into SRF-relevant shapes involves the complex geometries and loading conditions which develop during the deformation, as well as anisotropic materials properties. Numerical description of the process entails relatively complex numerical simulations. A crystal plasticity (CP) model was constructed that included the evolution of crystallographic orientation during deformation as well as the anisotropy of tubes in all directions and loading conditions. In this work we demonstrate a multi-scale simulation approach which uses both microscopic CP and macroscopic continuum models. In this approach a CP model (developed and implemented into ABAQUS using UMAT) was used for determining the flow stress curve only under bi-axial loading in order to reduce the computing time. The texture of the materials obtained using orientation imaging microscopy (OIM) and tensile test data were inputs for this model. Continuum FE analysis of tube hydroforming using the obtained constitutive equation from the CP modeling was then performed and compared to the results of hydraulic bulge testing. The results show that high quality predictions of the deformation under hydroforming of Nb tubes can be obtained using CP-FEM based on their known texture and the results of tensile tests. The importance of the CP-FEM based approach is that it reduces the need for hydraulic bulge testing, using a relatively simple computational approach. C1 [Kim, H. S.; Sumption, M. D.; Bong, H. J.; Collings, E. W.] Ohio State Univ, Dept Mat Sci & Engn, 116 W 19th Ave, Columbus, OH 43210 USA. [Lim, H.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Sumption, MD (reprint author), Ohio State Univ, Dept Mat Sci & Engn, 116 W 19th Ave, Columbus, OH 43210 USA. EM sumption.3@osu.edu FU United States Department of Energy, Office of High Energy Physics [DE-SC0004217] FX We thank Dr. Lance D. Cooley for selecting the Nb tube heat treatment conditions and arranged for the heat treatments to be carried out at the Fermi National Accelerator Laboratory, Batavia, IL, USA. The research was supported by the United States Department of Energy, Office of High Energy Physics, under grant no. DE-SC0004217. NR 23 TC 0 Z9 0 U1 13 U2 13 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0921-5093 EI 1873-4936 J9 MAT SCI ENG A-STRUCT JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. PD JAN 2 PY 2017 VL 679 BP 104 EP 115 DI 10.1016/j.msea.2016.10.022 PG 12 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA ED7XW UT WOS:000389087000013 ER PT J AU Zhang, JG Nash, K Arrigoni, A Escobedo, JP Florando, JN Field, DP AF Zhang, Jingyi Nash, Karyn Arrigoni, Alyssa Escobedo, Juan P. Florando, Jeffrey N. Field, David P. TI Hydrostatic pressure effect on mechanical behavior and texture evolution of Al and Brass SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING LA English DT Article DE Hydrostatic pressure; FCC; Shear strength; EBSD; Dislocation; Texture ID PLASTIC-FLOW; SHEARING STRESS; METALS; DEFORMATION; TORSION AB The effect of hydrostatic pressure on shear strength and microstructural evolution of polycrystalline FCC metals was investigated. Hydrostatic pressure of up to 5 GPa was imposed on commercial purity aluminum and 70/30 brass samples using a modified opposed-anvil apparatus (tri-anvil) that allows for measurement of shear strength in thin foil specimens. Similar to the previous investigations made in BCC metals (Ta and Mo), the shear strength of FCC metals increases significantly as the pressure rises. At 5 GPa, the shear strength of aluminum increased to 8 times its value at atmospheric pressure and 70/30 brass increased by a factor of 2.7. EBSD analysis reveals an evident accumulation of dislocations in all sheared samples, with an approximately 50% decrease in grain diameter. Texture analysis suggests that, in addition to helping form selectively oriented dislocation walls, hydrostatic pressure also serves as a threshold to select certain favorable orientations in sheared metals. We propose that these hydrostatic pressure effects are intrinsically due to the excess volume associated with the cylindrical strain field of dislocation lines. C1 [Zhang, Jingyi; Nash, Karyn; Arrigoni, Alyssa; Field, David P.] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. [Escobedo, Juan P.] Univ New South Wales, Canberra, BC 2610, Australia. [Florando, Jeffrey N.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Zhang, JG (reprint author), Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. EM jingyi.zhang2@wsu.edu OI Field, David/0000-0001-9415-0795 FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 38 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0921-5093 EI 1873-4936 J9 MAT SCI ENG A-STRUCT JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. PD JAN 2 PY 2017 VL 679 BP 155 EP 161 DI 10.1016/j.msea.2016.10.030 PG 7 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA ED7XW UT WOS:000389087000018 ER PT J AU Anderson-Cook, CM Burke, SE AF Anderson-Cook, Christine M. Burke, Sarah E. TI Discussion of "Bayesian design of experiments for generalized linear models and dimensional analysis with industrial and scientific application" SO QUALITY ENGINEERING LA English DT Editorial Material ID LOGISTIC-REGRESSION C1 [Anderson-Cook, Christine M.] Los Alamos Natl Lab, Stat Sci Grp, POB 1663 MS F660, Los Alamos, NM 87545 USA. [Burke, Sarah E.] Perduco Grp, Sci Test & Anal Tech Ctr Excellence, Dayton, OH USA. RP Anderson-Cook, CM (reprint author), Los Alamos Natl Lab, Stat Sci Grp, POB 1663 MS F660, Los Alamos, NM 87545 USA. EM candcook@lanl.gov NR 7 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 2017 VL 29 IS 1 BP 107 EP 109 DI 10.1080/08982112.2016.1246049 PG 3 WC Engineering, Industrial; Statistics & Probability SC Engineering; Mathematics GA EG2SR UT WOS:000390894900020 ER PT J AU Robertson, C Bissell, MJ AF Robertson, Claire Bissell, Mina J. TI Cell motility in a basement membrane gel concentrates ECM around breast epithelial cells, a feature lost in malignant cells SO CANCER RESEARCH LA English DT Meeting Abstract CT AACR Special Conference on Engineering and Physical Sciences in Oncology CY JUN 25-28, 2016 CL Boston, MA SP Amer Assoc Canc Res C1 [Robertson, Claire; Bissell, Mina J.] Lawrence Berkeley Natl Lab, Berkeley, CA USA. NR 0 TC 0 Z9 0 U1 0 U2 0 PU AMER ASSOC CANCER RESEARCH PI PHILADELPHIA PA 615 CHESTNUT ST, 17TH FLOOR, PHILADELPHIA, PA 19106-4404 USA SN 0008-5472 EI 1538-7445 J9 CANCER RES JI Cancer Res. PD JAN PY 2017 VL 77 SU 2 MA A58 PG 2 WC Oncology SC Oncology GA EQ1WJ UT WOS:000397860000047 ER PT J AU Jacobs, CB Wang, K Ievlev, AV Collins, L Muckley, ES Ivanov, IN AF Jacobs, Christopher B. Wang, Kai Ievlev, Anton V. Collins, Liam Muckley, Eric S. Ivanov, Ilia N. TI Functional two/three-dimensional assembly of monolayer WS2 and nickel oxide SO JOURNAL OF PHOTONICS FOR ENERGY LA English DT Article DE two-dimensional materials; two/three-dimensional assembly; Raman spectroscopy; Kelvin probe force microscopy ID PROBE FORCE MICROSCOPY; P-N-JUNCTIONS; HETEROSTRUCTURES; PHOTOLUMINESCENCE; MOS2; HETEROJUNCTION; SPECTROSCOPY; TRANSITION; EXCITONS; MONO AB Functional assemblies of materials can be realized by tuning the work function and band gap of existing materials. Here we demonstrate the structural assembly of two-and three-dimensional (2-D) and (3-D) nanomaterials and investigate the optical and electronic properties of an assembly of monolayer WS2 on a rough polycrystalline NiO surface. Monolayer WS2 (2-D material) was transferred onto the NiO surface using a polymer-assisted transfer technique and resulted in a surface roughness about 30x greater than that of WS2 on SiO2. Raman maps of WS2 transferred onto NiO display a spatial nonuniformity of the E-2g(1) (similar to 352 cm(-1)) and A(1g) (similar to 418 cm(-1)) peak intensities, indicating that regions of the WS2 exist in a strained condition on the 3-D NiO surface. Kelvin probe force microscopy measurements show that the WS2-SiO2 assembly has a surface potential 62 +/- 5 mV lower than that of SiO2, whereas that of WS2-NiO is 11 +/- 5 mV higher than NiO, indicating that a monolayer of WS2 is sufficient to modify the surface potential by acting as either an electron donor or acceptor with the underlying surface. Thus, 2-D and 3-D materials can be organized into functional assemblies with electron flow controlled by the WS2 either as the electron donor or acceptor. (C) 2017 Society of PhotoOptical Instrumentation Engineers (SPIE) C1 [Ivanov, Ilia N.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37830 USA. Oak Ridge Natl Lab, Inst Funct Imaging Mat, Oak Ridge, TN USA. RP Ivanov, IN (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37830 USA. EM ivanovin@ornl.gov FU Laboratory Directed Research and Development (LDRD) Program of ORNL; US Department of Energy, Office of Science, Materials Science and Engineering Division, Basic Energy Sciences (BES); US Department of Energy [DE-AC05-00OR22725] FX This research was conducted at the Center for Nanophase Materials Sciences at Oak Ridge National Laboratory (ORNL), a US Department of Energy (DOE) Office of Science User Facility. C.J. acknowledges support by the Laboratory Directed Research and Development (LDRD) Program of ORNL. The growth and transfer of 2-D materials by K.W. was supported by the US Department of Energy, Office of Science, Materials Science and Engineering Division, Basic Energy Sciences (BES). The authors thank Vladimir Martis and Daryl Williams of Surface Measurement Systems Ltd. for their support in the development of multimodal environmental chamber where the screening of NiO was conducted. 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 nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). NR 40 TC 0 Z9 0 U1 0 U2 0 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 1947-7988 J9 J PHOTON ENERGY JI J. Photonics Energy PD JAN-MAR PY 2017 VL 7 IS 1 AR 014001 DI 10.1117/1.JPE.7.014001 PG 8 WC Materials Science, Multidisciplinary; Optics; Physics, Applied SC Materials Science; Optics; Physics GA EQ4ET UT WOS:000398028100009 ER PT J AU Pelzer, KM Vazquez-Mayagoitia, A Ratcliff, LE Tretiak, S Bair, RA Gray, SK Van Voorhis, T Larsen, RE Darling, SB AF Pelzer, Kenley M. Vazquez-Mayagoitia, Alvaro Ratcliff, Laura E. Tretiak, Sergei Bair, Raymond A. Gray, Stephen K. Van Voorhis, Troy Larsen, Ross E. Darling, Seth B. TI Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer SO CHEMICAL SCIENCE LA English DT Article ID DENSITY-FUNCTIONAL THEORY; SOLAR-CELLS; CONJUGATED POLYMERS; BULK HETEROJUNCTION; CARRIER GENERATION; 2-STATE SYSTEM; MORPHOLOGY; PHOTOVOLTAICS; ARCHITECTURES; LOCALIZATION AB Organic photovoltaics (OPVs) are a promising carbon-neutral energy conversion technology, with recent improvements pushing power conversion efficiencies over 10%. A major factor limiting OPV performance is inefficiency of charge transport in organic semiconducting materials (OSCs). Due to strong coupling with lattice degrees of freedom, the charges form polarons, localized quasi-particles comprised of charges dressed with phonons. These polarons can be conceptualized as pseudo-atoms with a greater effective mass than a bare charge. We propose that due to this increased mass, polarons can be modeled with Langevin molecular dynamics (LMD), a classical approach with a computational cost much lower than most quantum mechanical methods. Here we present LMD simulations of charge transfer between a pair of fullerene molecules, which commonly serve as electron acceptors in OSCs. We find transfer rates consistent with experimental measurements of charge mobility, suggesting that this method may provide quantitative predictions of efficiency when used to simulate materials on the device scale. Our approach also offers information that is not captured in the overall transfer rate or mobility: in the simulation data, we observe exactly when and why intermolecular transfer events occur. In addition, we demonstrate that these simulations can shed light on the properties of polarons in OSCs. Much remains to be learned about these quasi-particles, and there are no widely accepted methods for calculating properties such as effective mass and friction. Our model offers a promising approach to exploring mass and friction as well as providing insight into the details of polaron transport in OSCs. C1 [Pelzer, Kenley M.; Gray, Stephen K.; Darling, Seth B.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 Cass Ave, Lemont, IL 60439 USA. [Pelzer, Kenley M.] Argonne Natl Lab, Div Mat Sci, 9700 Cass Ave, Lemont, IL 60439 USA. [Vazquez-Mayagoitia, Alvaro; Ratcliff, Laura E.] Argonne Natl Lab, Argonne Leadership Comp Facil, 9700 Cass Ave, Lemont, IL 60439 USA. [Tretiak, Sergei] Los Alamos Natl Lab, Div Theoret, Ctr Integrated Nanotechnol, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. [Bair, Raymond A.] Argonne Natl Lab, Div Math & Comp Sci, 9700 Cass Ave, Argonne, IL 60439 USA. [Bair, Raymond A.; Gray, Stephen K.] Univ Chicago, Computat Inst, 5735 S Ellis Ave, Chicago, IL 60637 USA. [Bair, Raymond A.] Argonne Natl Lab, Comp Environm & Life Sci, 9700 Cass Ave, Lemont, IL 60439 USA. [Van Voorhis, Troy] MIT, Dept Chem, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Larsen, Ross E.] Natl Renewable Energy Lab, Computat Sci Ctr, 15301 Denver W Pkwy, Golden, CO 80401 USA. [Darling, Seth B.] Univ Chicago, Inst Mol Engn, 5747 S Ellis Ave, Chicago, IL 60637 USA. RP Pelzer, KM (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 Cass Ave, Lemont, IL 60439 USA.; Pelzer, KM (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 Cass Ave, Lemont, IL 60439 USA. EM kpelzer@anl.gov FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; DOE Office of Science [DE-AC02-06CH11357]; NSF [CHE-1464804]; Center for Integrated Nanotechnology (CINT), a U.S. Department of Energy and Office of Basic Energy Sciences, at Los Alamos National Laboratory; Aneesur Rahman Fellowship of Argonne National Laboratory; U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX This work was performed at the Center for Nanoscale Materials, a U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility under Contract No. DE-AC02-06CH11357. This work employed resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357. T. Van Voorhis was supported by NSF grant CHE-1464804. S. Tretiak acknowledges support of the Center for Integrated Nanotechnology (CINT), a U.S. Department of Energy and Office of Basic Energy Sciences User Facility, at Los Alamos National Laboratory (LANL). K. Pelzer was supported by the Aneesur Rahman Fellowship of Argonne National Laboratory. R. Larsen acknowledges support by the U.S. Department of Energy under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. NR 81 TC 0 Z9 0 U1 0 U2 0 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 EI 2041-6539 J9 CHEM SCI JI Chem. Sci. PY 2017 VL 8 IS 4 BP 2597 EP 2609 DI 10.1039/c6sc04547b PG 13 WC Chemistry, Multidisciplinary SC Chemistry GA EP7LY UT WOS:000397560500013 ER PT J AU Huang, H Zhang, GF Zhao, K Giangrande, SE AF Huang, Hao Zhang, Guifu Zhao, Kun Giangrande, Scott E. TI A Hybrid Method to Estimate Specific Differential Phase and Rainfall With Linear Programming and Physics Constraints SO IEEE GEOSCIENCE AND REMOTE SENSING MAGAZINE LA English DT Article DE Radar application; radar data processing ID DUAL-POLARIZATION RADAR; DROP SIZE DISTRIBUTION; POLARIMETRIC RADAR; PROPAGATION PHASE; WEATHER RADAR; C-BAND; ALGORITHM; CLASSIFICATION; CALIBRATION; WSR-88D AB A hybrid method of combining linear programming (LP) and physical constraints is developed to estimate specific differential phase (K-DP) and to improve rain estimation. The hybrid K-DP estimator and the existing estimators of LP, least squares fitting, and a self-consistent relation of polarimetric radar variables are evaluated and compared using simulated data. Simulation results indicate the new estimator's superiority, particularly in regions where backscattering phase (dhv) dominates. Furthermore, a quantitative comparison between auto-weather-station rain-gauge observations and K-DP-based radar rain estimates for aMeiyu event also demonstrate the superiority of the hybrid K-DP estimator over existing methods. C1 [Huang, Hao; Zhang, Guifu; Zhao, Kun] Nanjing Univ, Sch Atmospher Sci, Key Lab Mesoscale Severe Weather Minist Educ, Nanjing 210023, Jiangsu, Peoples R China. [Zhang, Guifu] Univ Oklahoma, Sch Meteorol, Norman, OK 73072 USA. [Giangrande, Scott E.] Brookhaven Natl Lab, Dept Environm & Climate Sci, Upton, NY 11973 USA. RP Zhang, GF; Zhao, K (reprint author), Nanjing Univ, Sch Atmospher Sci, Key Lab Mesoscale Severe Weather Minist Educ, Nanjing 210023, Jiangsu, Peoples R China.; Zhang, GF (reprint author), Univ Oklahoma, Sch Meteorol, Norman, OK 73072 USA. EM guzhang1@ou.edu; zhaokun@nju.edu.cn FU National Fundamental Research 973 Program of China [2013CB430101]; National Natural Science Foundation of China [41475015, 41275031, 41322032]; Program for New Century Excellent Talents in University of China; U.S. Department of Energy [DE-AC02-98CH10886] FX This work was supported in part by the National Fundamental Research 973 Program of China under Grant 2013CB430101; by the National Natural Science Foundation of China under Grant 41475015, Grant 41275031 and Grant 41322032; and by the Program for New Century Excellent Talents in University of China. The work of S. E. Giangrande was supported by the U.S. Department of Energy under Contract No. DE-AC02-98CH10886. (Corresponding authors: Kun Zhao and Guifu Zhang.) NR 0 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2168-6831 J9 IEEE GEOSC REM SEN M JI IEEE Geosci. Remote Sens. Mag. PD JAN PY 2017 VL 55 IS 1 BP 96 EP 111 DI 10.1109/TGRS.2016.2596295 PG 16 WC Geochemistry & Geophysics; Remote Sensing; Imaging Science & Photographic Technology SC Geochemistry & Geophysics; Remote Sensing; Imaging Science & Photographic Technology GA EP3IQ UT WOS:000397276400008 ER PT J AU Timalsina, A Hartnett, PE Melkonyan, FS Strzalka, J Reddy, VS Facchetti, A Wasielewski, MR Marks, TJ AF Timalsina, Amod Hartnett, Patrick E. Melkonyan, Ferdinand S. Strzalka, Joseph Reddy, Vari S. Facchetti, Antonio Wasielewski, Michael R. Marks, Tobin J. TI New donor polymer with tetrafluorinated blocks for enhanced performance in perylenediimide-based solar cells SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID HETEROJUNCTION ORGANIC PHOTOVOLTAICS; FLUORINATED CONJUGATED POLYMERS; POWER CONVERSION EFFICIENCY; DIIMIDE ELECTRON-ACCEPTORS; NON-FULLERENE ACCEPTORS; OPEN-CIRCUIT VOLTAGE; CHARGE SEPARATION; MOLECULAR-WEIGHT; OPTOELECTRONIC PROPERTIES; EXCITON DISSOCIATION AB The synthesis of a new tetrafluorinated semiconducting donor polymer, poly[(4,8-bis(5-(2-ethylhexyl)-4-fluorothiophene-2-yl)-benzo[1,2-b:4,5-b']dithiophene)-alt-(5,6-difluoro-4,7-(4-(2-ethylhexyl)-dithien-2-yl-2,1,3- benzothiadiazole)] (PBTZF4), and its photovoltaic performance in bulk heterojunction (BHJ) blends with the non-fullerene molecular acceptor [1,2:3,4]-bis-[N,N'-bis-1-pentylhexyl-perylenediimide-1,12-yl]-benzene (bPDI2P), are reported. PBTZF4: bPDI2P solar cells exhibit a high open circuit voltage (V-oc) of 1.118 V, a short circuit current density (Jsc) of 10.02 mA cm(-2), and a fill factor (FF) of 49.5%, affording a power conversion efficiency (PCE) of 5.55%. Interestingly, a lower PCE of 3.68% is obtained with the difluorinated analogue, poly[(4,8-bis(5-(2-ethylhexyl)-thiophene-2-yl)-benzo[1,2-b: 4,5-b'] dithiophene)-alt-(5,6-difluoro-4,7-(4-(2-ethyl-hexyl)-dithien-2-yl-2,1,3-benzothiadiazole)] (PBTZF2). Both PBTZF4: bPDI2P and PBTZF2: bPDI2P cells benefit from complementary (donor/ acceptor) light absorption and very low geminate recombination, with bimolecular recombination being the dominant loss mechanism, as established by femtosecond transient absorption spectroscopy. DFT computation and physicochemical characterization data argue that the "additional" tetrafluorination planarizes the PBTZF4 backbone and enhances aggregation versus PBTZF2, affording superior charge carrier transport as assayed by field-effect mobility. In addition, fluorine-originated HOMO stabilization, -5.41 eV for PBTZF4 versus -5.33 eV for PBTZF2, and a superior blend microstructure afford a higher PBTZF4: bPDI2P solar cell PCE versus PBTZF2: bPDI2P. C1 [Timalsina, Amod; Hartnett, Patrick E.; Melkonyan, Ferdinand S.; Strzalka, Joseph; Facchetti, Antonio; Wasielewski, Michael R.; Marks, Tobin J.] Northeastern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Timalsina, Amod; Hartnett, Patrick E.; Melkonyan, Ferdinand S.; Strzalka, Joseph; Facchetti, Antonio; Wasielewski, Michael R.; Marks, Tobin J.] Northeastern Univ, Argonne Northwestern Solar Energy Res ANSER Ctr, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Strzalka, Joseph] Argonne Natl Lab, X ray Sci Div, Argonne, IL 60439 USA. [Facchetti, Antonio] Polyera Corp, 8045 Lamon Ave, Skokie, IL 60077 USA. [Reddy, Vari S.] Natl Inst Technol Calicut, Dept Phys, Calicut 673601, Kerala, India. RP Melkonyan, FS (reprint author), Northeastern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA.; Melkonyan, FS (reprint author), Northeastern Univ, Argonne Northwestern Solar Energy Res ANSER Ctr, 2145 Sheridan Rd, Evanston, IL 60208 USA. EM f-melkonyan@northwestern.edu; sivaji@nitc.ac.in; a-facchetti@northwestern.edu; m-wasielewski@northwestern.edu; t-marks@northwestern.edu FU Argonne-Northwestern Solar Energy Research (ANSER) Center, an Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences [DE-SC0001059]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-FG02-08ER46536]; Indo-US Science & Technology Forum (IUSSTF); U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD) [70NANB14H012]; U.S. DOE [DE-AC02-06CH11357] FX This work was supported by the Argonne-Northwestern Solar Energy Research (ANSER) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, under award number DE-SC0001059 (A. T. for polymer synthesis and OPV characterization, P. E. H. for acceptor synthesis and spectroscopy). This work was also supported by the U.S. Department of Energy, Office of Basic Energy Sciences under Award Number DE-FG02-08ER46536. V. S. R. thanks the Indo-US Science & Technology Forum (IUSSTF) for BASE fellowship. F. S. M. was supported by award 70NANB14H012 from U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD). 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 111 TC 0 Z9 0 U1 2 U2 2 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 11 BP 5351 EP 5361 DI 10.1039/c7ta00063d PG 11 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EP8DE UT WOS:000397605300014 ER PT J AU Cao, MH Wang, Y Shadike, Z Yue, JL Hu, E Bak, SM Zhou, YN Yang, XQ Fu, ZW AF Cao, Ming-Hui Wang, Yong Shadike, Zulipiya Yue, Ji-Li Hu, Enyuan Bak, Seong-Min Zhou, Yong-Ning Yang, Xiao-Qing Fu, Zheng-Wen TI Suppressing the chromium disproportionation reaction in O3-type layered cathode materials for high capacity sodium-ion batteries SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID RECHARGEABLE NA BATTERIES; X-RAY-ABSORPTION; ENERGY-LOSS SPECTROSCOPY; TRANSITION-METAL OXIDE; ELECTROCHEMICAL PROPERTIES; IN-SITU; POSITIVE ELECTRODE; NACRO2 CATHODE; PERFORMANCE; ALPHA-NAFEO2 AB Chromium-based layered cathode materials suffer from the irreversible disproportionation reaction of Cr4+ to Cr3+ and Cr6+, which hinders the reversible multi-electron redox of Cr ions in layered cathodes, and limits their capacity and reversibility. To address this problem, a novel O3-type layer-structured transition metal oxide of NaCr1/3Fe1/3Mn1/3O2 (NCFM) was designed and studied as a cathode material. A high reversible capacity of 186 mA h g (-1) was achieved at a current rate of 0.05C in a voltage range of 1.5 to 4.2 V. X-ray diffraction revealed an O3 -> (O3 + P3) -> (P3 + O3 '') -> O3 '' phase-transition pathway for NCFM during charge. X-ray absorption, X-ray photoelectron and electron energy-loss spectroscopy measurements revealed the electronic structure changes of NCFM during Na+ deintercalation/intercalation processes. It is confirmed that the disproportionation reaction of Cr4+ to Cr3+ and Cr6+ can be effectively suppressed by Fe3+ and Mn4+ substitution. These results demonstrated that the reversible multi-electron oxidation/reduction of Cr ions can be achieved in NCFM during charge and discharge accompanied by CrO6 octahedral distortion and recovery. C1 [Cao, Ming-Hui; Shadike, Zulipiya; Yue, Ji-Li; Fu, Zheng-Wen] Fudan Univ, Shanghai Key Lab Mol Catalysis & Innovat Mat, Dept Chem, Shanghai 200433, Peoples R China. [Cao, Ming-Hui; Shadike, Zulipiya; Yue, Ji-Li; Fu, Zheng-Wen] Fudan Univ, Laser Chem Inst, Shanghai 200433, Peoples R China. [Zhou, Yong-Ning] Fudan Univ, Dept Mat Sci, Shanghai 200433, Peoples R China. [Wang, Yong] Shanghai Inst Space Power Sources, Shanghai 200245, Peoples R China. [Hu, Enyuan; Bak, Seong-Min; Yang, Xiao-Qing] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Fu, ZW (reprint author), Fudan Univ, Shanghai Key Lab Mol Catalysis & Innovat Mat, Dept Chem, Shanghai 200433, Peoples R China.; Fu, ZW (reprint author), Fudan Univ, Laser Chem Inst, Shanghai 200433, Peoples R China.; Zhou, YN (reprint author), Fudan Univ, Dept Mat Sci, Shanghai 200433, Peoples R China.; Yang, XQ (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. EM zhouyongning@gmail.com; xyang@bnl.gov; zwfu@fudan.edu.cn FU NSAF [51502039, U1430104]; National Key Scientific Research Project [2016YFB090150]; 1000 Youth Talents Plan and Science & Technology Commission of Shanghai Municipality [08DZ2270500]; Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy through the Advanced Battery Materials Research (BMR) Program [DE-SC0012704]; U.S. Department of Energy, Basic Energy Science [DE-AC02-06CH11357] FX This work was financially supported by the NSAF (Grant No. 51502039 and U1430104), the National Key Scientific Research Project (Grant No. 2016YFB090150), and 1000 Youth Talents Plan and Science & Technology Commission of Shanghai Municipality (08DZ2270500). The work at Brookhaven National Laboratory was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy through the Advanced Battery Materials Research (BMR) Program under Contract No. DE-SC0012704. The authors acknowledge technical support by beamline scientists Sungsik Lee and Benjamin Reinhart at 12BM of Advanced Photon Source at Argonne National Laboratory, supported by the U.S. Department of Energy, Basic Energy Science, under Contract No. DE-AC02-06CH11357. The authors also acknowledge beamline BL14W1 of the Shanghai Synchrotron Radiation Facility (SSRF). NR 43 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 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 11 BP 5442 EP 5448 DI 10.1039/c6ta10818k PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EP8DE UT WOS:000397605300023 ER PT J AU Tan, GQ Bao, W Yuan, YF Liu, Z Shahbazian-Yassar, R Wu, F Amine, K Wang, J Lu, J AF Tan, Guoqiang Bao, Wurigumula Yuan, Yifei Liu, Zhun Shahbazian-Yassar, Reza Wu, Feng Amine, Khalil Wang, Jing Lu, Jun TI Freestanding highly defect nitrogen-enriched carbon nanofibers for lithium ion battery thin-film anodes SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID CHEMICAL-VAPOR-DEPOSITION; OXYGEN REDUCTION REACTION; DOPED GRAPHENE; SCALABLE PREPARATION; MESOPOROUS CARBON; CAPACITY; PERFORMANCE; SILICON; STORAGE; SUPERCAPACITORS AB To transform lithium ion batteries into large-scale energy storage technologies, high energy/power densities and long cycling life of carbon-based anodes must be achieved. This requires revolutionary design of the anode's architecture that can facilitate fast electronic and ionic transport, and accommodate the electrode structural instability. Here we report a thin-film electrode design and demonstrate its use in flexible, and large-area carbon-based anode assemblies. The fabrication of electrodes is realized by sputtering a graphite target in the high-purity nitrogen atmosphere, then highly defect nitrogen-doped carbon nanofibers are deposited vertically onto copper substrates with a thin film configuration. The high-defect nitrogen-doping enhances the lithium storage and transport, the orientation growth mechanism improves the charge transfer, and the compact configuration makes high tap density possible. As a result, the thin films exhibit a high specific capacity of similar to 500 mA h g(-1), namely a volume capacity of similar to 100 mA h cm(-3). They also exhibit stable cycle performance (400 mA h g(-1) after 200 cycles) and good rate capability (450 mA h g(-1) at 1 A g(-1) rate). This work opens up a new carbonbased anode design by using sputtering technology for effectively incorporating high content nitrogen into carbon matrices. Such electrode architecture significantly improves the electrochemical performance of carbon-based materials. C1 [Tan, Guoqiang; Bao, Wurigumula; Wu, Feng; Wang, Jing] Beijing Inst Technol, Sch Mat Sci & Engn, Beijing Key Lab Environm Sci & Engn, Beijing 100081, Peoples R China. [Tan, Guoqiang; Yuan, Yifei; Amine, Khalil; Lu, Jun] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. [Yuan, Yifei; Shahbazian-Yassar, Reza] Univ Illinois, Dept Mech & Ind Engn, Chicago, IL 60607 USA. [Liu, Zhun] Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China. [Wu, Feng; Wang, Jing] Collaborat Innovat Ctr Elect Vehicles Beijing, Beijing 100081, Peoples R China. [Wu, Feng; Wang, Jing] Natl Dev Ctr High Technol Green Mat, Beijing 100081, Peoples R China. RP Wang, J (reprint author), Beijing Inst Technol, Sch Mat Sci & Engn, Beijing Key Lab Environm Sci & Engn, Beijing 100081, Peoples R China.; Lu, J (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA.; Wang, J (reprint author), Collaborat Innovat Ctr Elect Vehicles Beijing, Beijing 100081, Peoples R China.; Wang, J (reprint author), Natl Dev Ctr High Technol Green Mat, Beijing 100081, Peoples R China. EM wangjingbit98@bit.edu.cn; junlu@anl.gov FU National Basic Research Program of China [2015CB251100]; National Key Research and Development Program of China for New Energy Vehicle [2016YFB0100400]; U.S. Department of Energy [DE-AC0206CH11357]; Vehicle Technologies Office, Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE) FX This work was. nancially supported by the National Basic Research Program of China (2015CB251100), and National Key Research and Development Program of China for New Energy Vehicle (2016YFB0100400). This work was also supported by the U.S. Department of Energy under Contract DE-AC0206CH11357 with the support provided by the Vehicle Technologies Office, Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE). NR 40 TC 0 Z9 0 U1 4 U2 4 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 11 BP 5532 EP 5540 DI 10.1039/c7ta00969k PG 9 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EP8DE UT WOS:000397605300033 ER PT J AU Ong, PV Johnson, LE Hosono, H Sushko, PV AF Phuong-Vu Ong Johnson, Lewis E. Hosono, Hideo Sushko, Peter V. TI Structure and stability of CaH2 surfaces: on the possibility of electron-rich surfaces in metal hydrides for catalysis SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; WORK FUNCTION; AMMONIA-SYNTHESIS; DESORPTION ENERGY; STABLE ELECTRIDE; CALCIUM HYDRIDE; LOW-TEMPERATURE; OXIDE; ION AB Structure, thermodynamic stability, and electronic properties of CaH2 surfaces in (001), (110), and (111) crystallographic orientations are investigated using ab initio modeling. We show that stoichiometric surfaces terminated with a hydrogen atomic plane are the most energetically favorable and discuss properties of hydrogen vacancies (VH) at these surfaces. The average calculated work function of the most stable pristine surfaces (similar to 5.2 eV) is in agreement with experimental data for powder samples. Neutral hydrogen vacancies host localized electrons and induce defect states in the band gap, thereby shifting the effective work function to much lower values of similar to 2.7 eV. Surface VH are predicted to aggregate into dimers and form electron-rich centers (e(-))Ca2+(e(-)) stable to over 800 K. These results suggest that hydrogen-deficient surfaces of CaH2 can host a large concentration of localized electrons and, thus, give rise to new catalytic functionalities involving electron transfer between the surface, catalysts supported on it, and reacting species. C1 [Phuong-Vu Ong; Johnson, Lewis E.; Sushko, Peter V.] Pacific Northwest Natl Lab, Phys Sci Div, Phys & Computat Sci Directorate, Richland, WA 99352 USA. [Hosono, Hideo] Tokyo Inst Technol, Mat Res Ctr Element Strategy, Midori Ku, 4259 Nagatsuta, Yokohama, Kanagawa 2268053, Japan. RP Ong, PV (reprint author), Pacific Northwest Natl Lab, Phys Sci Div, Phys & Computat Sci Directorate, Richland, WA 99352 USA.; Hosono, H (reprint author), Tokyo Inst Technol, Mat Res Ctr Element Strategy, Midori Ku, 4259 Nagatsuta, Yokohama, Kanagawa 2268053, Japan. EM phuong-vu.ong@pnnl.gov; hosono@msl.titech.ac.jp OI ONG, PHUONG VU/0000-0001-8613-1690 FU Accelerated Innovation Research Initiative Turning Top Science and Ideas into HighImpact Values (ACCEL) program of the Japan Science and Technology Agency; MEXT/JSPS KAKENHI; Laboratory Directed Research and Development program at Pacific Northwest National Laboratory (PNNL); Battelle for the US Department of Energy [DE-AC05-76RLO1830] FX This work was supported by the Accelerated Innovation Research Initiative Turning Top Science and Ideas into HighImpact Values (ACCEL) program of the Japan Science and Technology Agency. A part of this research was supported by the MEXT/JSPS KAKENHI Granted to HH. P. V. S. was supported by the Laboratory Directed Research and Development program at Pacific Northwest National Laboratory (PNNL), a multiprogram national laboratory operated by Battelle for the US Department of Energy under Contract DE-AC05-76RLO1830. Calculations were performed using PNNL Institutional Computing (PIC) resources. NR 56 TC 0 Z9 0 U1 0 U2 0 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 11 BP 5550 EP 5558 DI 10.1039/c6ta09561e PG 9 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EP8DE UT WOS:000397605300035 ER PT J AU Arges, CG Kambe, Y Dolejsi, M Wu, GP Segal-Pertz, T Ren, JX Cao, C Craig, GSW Nealey, PF AF Arges, Christopher G. Kambe, Yu Dolejsi, Moshe Wu, Guang-Peng Segal-Pertz, Tamar Ren, Jiaxing Cao, Chi Craig, Gordon S. W. Nealey, Paul F. TI Interconnected ionic domains enhance conductivity in microphase separated block copolymer electrolytes SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID ROTATING-DISK ELECTRODE; TRANSPORT-PROPERTIES; EXCHANGE MEMBRANES; TRIBLOCK COPOLYMER; LIQUID-MEMBRANES; POLYMERS; NANOCHANNELS; FABRICATION; STRATEGIES; PATTERNS AB Block copolymer electrolytes (BCEs) represent an attractive choice as solid-state ionic conductors for electrochemical technologies used in energy storage and conversion, water treatment, sensors, and data storage and processing. Unlocking the maximum ionic conductivity of BCEs requires an intimate understanding as to how the microphase separated structure influences transport properties. However, elucidating such knowledge remains elusive due to the challenging task of precisely engineering BCEs with a defined structure in bulk materials. In this work, we examined BCEs in a thin film format because it was amenable to attaining BCEs with a desired nanostructure. Specifically, we systematically investigated anion-conducting BCEs with different degrees of connectivity of the ionic domains. For the first time, we demonstrate that increasing terminal defects in the ionic domain from 1 terminal defect per mu m(2) to 20 terminal defects per mu m(2) ( a relatively small amount of defects) decreased ionic conductivity by 67% compared to the maximum value attained. Conversely, maximizing ionic domain connectivity increased the ionic conductivity by two-fold over a non-ordered BCE film. These experiments highlight that microphase separation alone was insufficient for ameliorating ionic conductivity in BCEs. Rather, microphase separation coupled with complete ionic domain connectivity realized BCEs with significantly enhanced ionic conductivity. C1 [Arges, Christopher G.; Cao, Chi] Louisiana State Univ, Cain Dept Chem Engn, Baton Rouge, LA 70803 USA. [Kambe, Yu; Dolejsi, Moshe; Segal-Pertz, Tamar; Ren, Jiaxing; Craig, Gordon S. W.; Nealey, Paul F.] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. [Kambe, Yu; Dolejsi, Moshe; Segal-Pertz, Tamar; Ren, Jiaxing; Nealey, Paul F.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Wu, Guang-Peng] Zhejiang Univ, Dept Polymer Sci & Engn, Key Lab Adsorpt & Separat Mat & Technol Zhejiang, MOE Key Lab Macromol Synth & Functionalizat, Hangzhou 310027, Zhejiang, Peoples R China. RP Arges, CG (reprint author), Louisiana State Univ, Cain Dept Chem Engn, Baton Rouge, LA 70803 USA. EM carges@lsu.edu; nealey@uchicago.edu OI Kambe, Yu/0000-0002-1422-350X; Arges, Christopher/0000-0003-1703-8323 NR 44 TC 0 Z9 0 U1 2 U2 2 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 11 BP 5619 EP 5629 DI 10.1039/c6ta10838e PG 11 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EP8DE UT WOS:000397605300043 ER PT J AU Huber, SP Gullikson, E Meyer-Ilse, J Frye, CD Edgar, JH van de Kruijs, RWE Bijkerk, F Prendergast, D AF Huber, S. P. Gullikson, E. Meyer-Ilse, J. Frye, C. D. Edgar, J. H. van de Kruijs, R. W. E. Bijkerk, F. Prendergast, D. TI Detection of defect populations in superhard semiconductor boron subphosphide B12P2 through X-ray absorption spectroscopy SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID BRILLOUIN-ZONE INTEGRATIONS; RICH SOLIDS; CRYSTALS; NITRIDE AB Recent theoretical work has shown for the first time how the experimentally observed property of "self-healing" of the superhard semiconductor boron subphosphide (B12P2) arises through a process of mediated defect recombination. Experimental verification of the proposed mechanism would require a method that can detect and distinguish between the various defect populations that can exist in B12P2. X-ray absorption near-edge spectroscopy (XANES) is such a method and in this work we present experimentally collected spectra of B12P2 samples with varying crystalline qualities. By simulating the Xray spectroscopic signatures of potential crystallographic point defects from first-principles within the density functional theory framework, the presence of defect populations can be determined through spectroscopic fingerprinting. Our results find an increasing propensity for the presence of phosphorus vacancy defects in samples deposited at lower temperatures but no evidence for comparable populations of boron vacancies in all the samples that have been studied. The absence of large amounts of boron vacancies is in line with the "self-healing" property of B12P2. C1 [Huber, S. P.; Prendergast, D.] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Huber, S. P.; Bijkerk, F.] Univ Twente, MESA Res Inst Nanotechnol, Ind Focus Grp XUV Opt, POB 217, NL-7500 AE Enschede, Netherlands. [Gullikson, E.; Meyer-Ilse, J.] Lawrence Berkeley Natl Lab, Ctr X Ray Opt, Berkeley, CA 94720 USA. [Frye, C. D.; Edgar, J. H.] Kansas State Univ, Dept Chem Engn, Manhattan, KS 66506 USA. RP Huber, SP (reprint author), Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.; Huber, SP (reprint author), Univ Twente, MESA Res Inst Nanotechnol, Ind Focus Grp XUV Opt, POB 217, NL-7500 AE Enschede, Netherlands. EM mail@sphuber.net NR 30 TC 0 Z9 0 U1 0 U2 0 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 12 BP 5737 EP 5749 DI 10.1039/c6ta10935g PG 13 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EP8DP UT WOS:000397606400011 ER PT J AU Pei, YC Qi, ZY Li, XL Maligal-Ganesh, RV Goh, TW Xiao, CX Wang, TY Huang, WY AF Pei, Yuchen Qi, Zhiyuan Li, Xinle Maligal-Ganesh, Raghu V. Goh, Tian Wei Xiao, Chaoxian Wang, Tianyu Huang, Wenyu TI Morphology inherence from hollow MOFs to hollow carbon polyhedrons in preparing carbon-based electrocatalysts SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID METAL-ORGANIC FRAMEWORKS; OXYGEN REDUCTION REACTION; HIGH-SURFACE-AREA; HIERARCHICALLY POROUS CARBON; HYDROGEN STORAGE CAPACITY; LITHIUM-ION BATTERIES; MEMBRANE FUEL-CELLS; SPHERES; NITROGEN; CATALYSIS AB Hollow carbon nanostructures are emerging as advanced electrocatalysts for the oxygen reduction reaction (ORR) due to the effective usage of active sites and the reduced dependence on expensive noble metals. Conventional preparation of these hollow structures is achieved through templates (e.g. SiO2, CdS, and Ni3C), which serve to retain the void interiors during carbonization, leading to an essential template-removal procedure using hazardous chemical etchants. Herein, we demonstrate the direct carbonization of unique hollow zeolitic imidazolate frameworks (ZIFs) for the synthesis of hollow carbon polyhedrons (HCPs) with well-defined morphologies. The hollow ZIF particles behave bi-functionally as a carbon source and a morphology directing agent. This method evidences the strong morphology inherence from the hollow ZIFs during the carbonization, advancing the significant simplicity and environmental friendliness of this synthesis strategy. The as-prepared HCPs show a uniform polyhedral morphology and large void interiors, which enable their superior ORR activity. Iron can be doped into the HCPs (Fe/HCPs), providing the Fe/HCPs with enhanced ORR properties (E-1/2 - 0.850 V) in comparison with those of HCPs. We highlight the efficient structural engineering to transform ZIFs into advanced carbon nanostructures accomplishing morphological control and high electrocatalytic activity. C1 [Pei, Yuchen; Qi, Zhiyuan; Li, Xinle; Maligal-Ganesh, Raghu V.; Goh, Tian Wei; Xiao, Chaoxian; Huang, Wenyu] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. [Pei, Yuchen; Qi, Zhiyuan; Li, Xinle; Maligal-Ganesh, Raghu V.; Goh, Tian Wei; Huang, Wenyu] US DOE, Ames Lab, Ames, IA 50011 USA. [Wang, Tianyu] Iowa State Univ, Dept Mech Engn, Ames, IA 50011 USA. RP Huang, WY (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 OI Goh, Tian Wei/0000-0002-4141-3392; Huang, Wenyu/0000-0003-2327-7259 FU Ames Laboratory (Royalty Account); Iowa State University; U.S. Department of Energy by Iowa State University [DE-AC02-07CH11358] FX We are grateful for the start-up fund support from the Ames Laboratory (Royalty Account) and Iowa State University. The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. We thank Gordon J. Miller for the use of the X-ray diffractometer, Igor I. Slowing for the use of the ICP-OES, Xinwei Wang for the use of the Raman spectrometer, and Dapeng Jing for assistance in XPS measurements. NR 54 TC 0 Z9 0 U1 4 U2 4 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 13 BP 6186 EP 6192 DI 10.1039/c6ta10609a PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EP8EF UT WOS:000397608000025 ER PT J AU Han, D Du, MH Dai, CM Sun, DY Chen, SY AF Han, Dan Du, Mao-Hua Dai, Chen-Min Sun, Deyan Chen, Shiyou TI Influence of defects and dopants on the photovoltaic performance of Bi2S3: first-principles insights SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID HETEROJUNCTION SOLAR-CELLS; ENHANCED THERMOELECTRIC PERFORMANCE; ELECTRONIC-PROPERTIES; NATIVE DEFECTS; FILM; SEMICONDUCTORS; ABSORBERS; NANOCRYSTALS; NANORODS; ORIGINS AB Bi2S3 has attracted extensive attention recently as a light-absorber, sensitizer or electron acceptor material in various solar cells. Using first-principles calculations, we find that the photovoltaic efficiency of Bi2S3 solar cells is limited by its intrinsic point defects, i.e., both S vacancy and S interstitial can have high concentration and produce deep defect levels in the bandgap, leading to non-radiative recombination of electron-hole carriers and reduced minority carrier lifetime. Unexpectedly most of the intrinsic defects in Bi2S3, including even the S interstitial, act as donor defects, explaining the observed n-type conductivity and also causing the high p-type conductivity impossible thermodynamically. Doping in Bi2S3 by a series of extrinsic elements is studied, showing that most of the dopant elements such as Cu, Br and Cl make the material even more n-type and only Pb doping makes it weakly p-type. Based on this, we propose that the surface region of n-type Bi2S3 nanocrystals in p-PbS/n-Bi2S3 nano-heterojunction solar cells may be type-inverted into p-type due to Pb doping, with a buried p-n junction formed in the Bi2S3 nanocrystals, which provides a new explanation to the longer carrier lifetime and higher efficiency [Nat. Photonics, 6, 529 (2012)]. Considering the relatively low conduction band and high n-type conductivity, we predict that Cu, Br and Cl doped Bi2S3 may be an ideal n-type electron acceptor or counter electrode material, while the performance of Bi2S3 as a light-absorber or sensitizer material is intrinsically limited. C1 [Han, Dan; Sun, Deyan] East China Normal Univ, Dept Phys, Shanghai 200241, Peoples R China. [Han, Dan; Dai, Chen-Min; Chen, Shiyou] East China Normal Univ, Key Lab Polar Mat & Devices MOE, Shanghai 200241, Peoples R China. [Du, Mao-Hua; Chen, Shiyou] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Sun, DY (reprint author), East China Normal Univ, Dept Phys, Shanghai 200241, Peoples R China.; Chen, SY (reprint author), East China Normal Univ, Key Lab Polar Mat & Devices MOE, Shanghai 200241, Peoples R China.; Chen, SY (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. EM dysun@phy.ecnu.edu.cn; chensy@ee.ecnu.edu.cn FU National Natural Science Foundation of China (NSFC) [61574059]; Shanghai Rising-Star Program [14QA1401500]; Shu-Guang program [15SG20]; National Key Research and Development Program of China [2016YFB0700700]; CC of ECNU; U. S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division FX This work was supported by the National Natural Science Foundation of China (NSFC) under grant No. 61574059, Shanghai Rising-Star Program (14QA1401500), Shu-Guang program (15SG20), National Key Research and Development Program of China (2016YFB0700700) and CC of ECNU. This research was supported in part by an appointment to the Higher Education Research Experience for Faculty at Oak Ridge National Laboratory Program. Mao-Hua Du was supported by the U. S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. NR 63 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 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 13 BP 6200 EP 6210 DI 10.1039/c6ta10377d PG 11 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EP8EF UT WOS:000397608000027 ER PT J AU Li, B Liu, J AF Li, Bin Liu, Jun TI Progress and directions in low-cost redox-flow batteries for large-scale energy storage SO NATIONAL SCIENCE REVIEW LA English DT Review DE redox-flow batteries; energy storage; large scale; cost; electrolytes ID MICROPHASE SEPARATION STRUCTURE; ORGANIC ELECTRODE MATERIALS; ELECTROCHEMICAL PROPERTIES; POLYMER ELECTROLYTE; LITHIUM BATTERIES; CELL ELECTROLYTE; AQUEOUS CATHODE; ION BATTERIES; PERFORMANCE; COMPLEXES AB Compared to lithium-ion batteries, redox-flow batteries have attracted widespread attention for long-duration, large-scale energy-storage applications. This review focuses on current and future directions to address one of the most significant challenges in energy storage: reducing the cost of redox-flow battery systems. A high priority is developing aqueous systems with low-cost materials and high-solubility redox chemistries. Highly water-soluble inorganic redox couples are important for developing technologies that can provide high energy densities and low-cost storage. There is also great potential to rationally design organic redox molecules and fine-tune their properties for both aqueous and non-aqueous systems. While many new concepts begin to blur the boundary between traditional batteries and redox-flow batteries, breakthroughs in identifying/developing membranes and separators and in controlling side reactions on electrode surfaces also are needed. C1 [Li, Bin; Liu, Jun] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Li, B; Liu, J (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM bin.li@pnnl.gov; jun.liu@pnnl.gov FU US Department of Energy (DOE)'s Office of Electricity Delivery and Energy Reliability [57558]; DOE Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [KC020105-FWP12152]; DOE [DE-AC05-76RL01830] FX The work was supported by the US Department of Energy (DOE)'s Office of Electricity Delivery and Energy Reliability (57558) for the redox-flow battery research conducted at Pacific Northwest National Laboratory. The work was also supported by the DOE Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Award (KC020105-FWP12152) for developing and organizing this manuscript. Pacific Northwest National Laboratory is a multi-program national laboratory operated by Battelle for the DOE under Contract DE-AC05-76RL01830. NR 96 TC 0 Z9 0 U1 5 U2 5 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 2095-5138 EI 2053-714X J9 NATL SCI REV JI Natl. Sci. Rev. PD JAN PY 2017 VL 4 IS 1 BP 91 EP 105 DI 10.1093/nsr/nww098 PG 15 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA EQ0NJ UT WOS:000397767600015 ER PT J AU Yen, HJ Shan, CS Wang, L Xu, P Zhou, M Wang, HL AF Yen, Hung-Ju Shan, Changsheng Wang, Leeyih Xu, Ping Zhou, Ming Wang, Hsing-Lin TI Development of Conjugated Polymers for Memory Device Applications SO POLYMERS LA English DT Review DE conjugated polymer; memory device; dynamic random access memory (DRAM); static random access memory (SRAM); write-once read-many-times (WORM); flash ID DONOR-ACCEPTOR POLYMERS; RESISTIVE SWITCHING BEHAVIOR; MANY-TIMES MEMORY; ELECTRICAL BISTABILITY; THIN-FILMS; RIGID-ROD; IRIDIUM(III) COMPLEXES; FUNCTIONAL POLYIMIDE; MOLECULAR COMPOSITES; OPTICAL-MATERIALS AB This review summarizes the most widely used mechanisms in memory devices based on conjugated polymers, such as charge transfer, space charge traps, and filament conduction. In addition, recent studies of conjugated polymers for memory device applications are also reviewed, discussed, and differentiated based on the mechanisms and structural design. Moreover, the electrical conditions of conjugated polymers can be further fine-tuned by careful design and synthesis based on the switching mechanisms. The review also emphasizes and demonstrates the structure-memory properties relationship of donor-acceptor conjugated polymers for advanced memory device applications. C1 [Yen, Hung-Ju; Shan, Changsheng; Wang, Hsing-Lin] Los Alamos Natl Lab, Phys Chem & Appl Spect C PCS, Div Chem, Los Alamos, NM 87545 USA. [Wang, Leeyih] Natl Taiwan Univ, Ctr Condensed Matter Sci, 1 Roosevelt Rd,4th Sec, Taipei 10617, Taiwan. [Xu, Ping] Harbin Inst Technol, Sch Chem & Chem Engn, Harbin 150001, Peoples R China. [Zhou, Ming] Northeast Normal Univ, Dept Chem, Changchun 130024, Peoples R China. RP Yen, HJ (reprint author), Los Alamos Natl Lab, Phys Chem & Appl Spect C PCS, Div Chem, Los Alamos, NM 87545 USA. EM d96549005@ntu.edu.tw; csshan720@gmail.com; leewang@ntu.edu.tw; pxu@hit.edu.cn; zhoum739@nenu.edu.cn; wangxl3@sustc.edu.cn NR 71 TC 0 Z9 0 U1 5 U2 5 PU MDPI AG PI BASEL PA ST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLAND SN 2073-4360 J9 POLYMERS-BASEL JI Polymers PD JAN PY 2017 VL 9 IS 1 AR 25 DI 10.3390/polym9010025 PG 16 WC Polymer Science SC Polymer Science GA EO1PS UT WOS:000396471000022 ER PT B AU Crocker, RW Haroldsen, BL Stofleth, JH Yip, M AF Crocker, Robert W. Haroldsen, Brent L. Stofleth, Jerome H. Yip, Mien BE Watanabe, T Kaiktsis, L Giannopapa, CG TI EDS CONTAINMENT VESSEL EXPLOSIVE TEST AND ANALYSIS SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 4 LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div AB This report documents the results of two of tests that were performed on an explosive containment vessel at Sandia National Laboratories in Albuquerque, New Mexico in July 2013 to provide some deeper understanding of the effects of charge geometry on the vessel response [1]. The vessel was fabricated under Code Case 2564 of the ASME Boiler and Pressure Vessel Code, which provides rules for the design of impulsively loaded vessels [2]. The explosive rating for the vessel, based on the Code Case, is nine (9) pounds TNT equivalent. One explosive test consisted of a single, centrally located, 7.2 pound bare charge of Composition C-4 (equivalent to 9 pounds TNT). The other test used six each 1.2 pound charges of Composition C-4 (7.2 pounds total) distributed in two bays of three. C1 [Crocker, Robert W.; Haroldsen, Brent L.; Yip, Mien] Sandia Natl Labs, Livermore, CA 94551 USA. [Stofleth, Jerome H.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Crocker, RW (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA. FU US Army Chemical Materials Agency (CMA) Recovered Chemical Materiel Directorate (RCMD); U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was funded and directed by the US Army Chemical Materials Agency (CMA) Recovered Chemical Materiel Directorate (RCMD). 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 4 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 978-0-7918-5040-4 PY 2017 AR UNSP V004T04A023 PG 8 WC Engineering, Mechanical SC Engineering GA BH0YO UT WOS:000397071300023 ER PT B AU Wright, JK Carroll, LJ Sham, TL Lybeck, NJ Wright, RN AF Wright, J. K. Carroll, L. J. Sham, T. -L. Lybeck, N. J. Wright, R. N. BE Karpanan, K Gross, DJ Mohanty, S Nitzel, ME TI DETERMINATION OF THE CREEP-FATIGUE INTERACTION DIAGRAM FOR ALLOY 617 SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 5 LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div ID NICKEL-ALLOY; INCONEL-617 AB Alloy 617 is the leading candidate material for an intermediate heat exchanger for the very high temperature reactor (VHTR). As part of evaluating the behavior of this material in the expected service conditions, creep fatigue testing was performed. The cycles to failure decreased compared to fatigue values when a hold time was added at peak tensile strain. At 850 degrees C, increasing the tensile hold duration continued to degrade the creep fatigue resistance, at least to the investigated strain controlled hold time of up to 60 minutes at the 0.3% strain range and 240 minutes at the 1.0% strain range. At 950 degrees C, the creep fatigue cycles to failure are not further reduced with increasing hold duration, indicating saturation occurs at relatively short hold times. The creep and fatigue damage fractions have been calculated and plotted on a creep fatigue interaction D-diagram. Test data from creep fatigue tests at 800 and 1000 degrees C on an additional heat of Alloy 617 are also plotted on the D-diagram. C1 [Wright, J. K.; Carroll, L. J.; Lybeck, N. J.; Wright, R. N.] Idaho Natl Lab, Idaho Falls, ID 83402 USA. [Sham, T. -L.] Argonne Natl Lab, Argonne, IL USA. RP Wright, JK (reprint author), Idaho Natl Lab, Idaho Falls, ID 83402 USA. FU U.S. Department of Energy Office of Nuclear Energy; U.S. Department of Energy [DE-AC07-05ID14517, DE-AC02-06CH11357] FX This work was supported through the U.S. Department of Energy Office of Nuclear Energy. This manuscript has been co-authored by Battelle Energy Alliance, LLC under Contract No. DE-AC07-05ID14517, and by UChicago Argonne LLC under Contract No. DE-AC02-06CH11357, with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid up, irrevocable, world wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. 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 978-0-7918-5041-1 PY 2017 AR UNSP V005T12A004 PG 10 WC Engineering, Mechanical SC Engineering GA BH0YP UT WOS:000397071600070 ER PT B AU Hensel, SJ Kyriazidis, LL Skidmore, EJ Askew, NM AF Hensel, Steve J. Kyriazidis, Lucas L. Skidmore, Eric J. Askew, Neal M. BE Cheta, A Shoji, Y TI EVALUATION OF POLYVINYL CHLORIDE BAGS DURING PLUTONIUM STORAGE SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 7 LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div ID LOW-TEMPERATURES; DEGRADATION; PRODUCTS AB This evaluation considers the storage of plutonium materials in 9975 shipping packages at the Savannah River Site (SRS) K-Area Complex (KAC). The materials are packaged in a can bag can configuration where the outer can is a screw lid filtered can and the inner can is a slip lid filtered can (filters for both cans are located in the can lid). The inner slip lid can is secured using polyvinyl chloride tape. A filtered plasticized polyvinyl chloride (pPVC) bag is used to bag out the slip lid can from the glove box where the plutonium oxide is packaged. The filtered bag and slip lid can are placed into the outer screw lid can outside the glove box. This can bag can configuration is packaged into a 9975 shipping package for storage. An empty "dummy" tin plated carbon steel can (with a hole in the lid) is packaged on top of the screw lid can inside the 9975 Primary Containment Vessel (PCV). The threshold heat generation such that the thermal decomposition of the pPVC bag is precluded is 7 Watts. In addition, the maximum 9975 PCV pressure is computed for normal conditions of storage of the 9975 shipping package in K-Area Complex (KAC). C1 [Hensel, Steve J.; Kyriazidis, Lucas L.; Skidmore, Eric J.; Askew, Neal M.] Savannah River Nucl Solut, Savannah River Site, Aiken, SC 29808 USA. RP Hensel, SJ (reprint author), Savannah River Nucl Solut, Savannah River Site, Aiken, SC 29808 USA. EM steve.hensel@srs.gov; lucas.kyriazidis@srs.gov; eric.skidmore@srnl.doe.gov; neal.askew@srnl.doe.qov 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 978-0-7918-5045-9 PY 2017 PG 6 WC Engineering, Mechanical SC Engineering GA BH0YQ UT WOS:000397071700030 ER PT B AU Hensel, SJ Lee, S AF Hensel, Steve J. Lee, Si BE Cheta, A Shoji, Y TI THERMAL GRADIENT WITHIN DOE 3013 CONTAINERS DURING STORAGE SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 7 LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div AB The Department of Energy (DOE) Model 9975 Package is used to store plutonium bearing materials at the Savannah River Site (SRS). The plutonium is packaged in a 3013 container which consists of a convenience container, an inner welded container, and an outer welded container [1]. All containers are made of stainless steel. A portion of the population of 3013 containers have plutonium oxide with alkaline earth chloride salts. Temperatures and temperature gradients within the 3013 container are useful to evaluate the transport of water vapor and potential corrosion in the inner container, particularly near the weld region. Thermal analyses of plutonium oxide packaged in 3013 containers which are stored in 9975 shipping packages were performed with emphasis on the temperatures and temperature gradients between the plutonium oxide and the inner container weld region. Thermal analyses investigated various plutonium oxide fill levels, heat generation, plutonium oxide thermal conductivity and 9975 package boundary conditions. Not surprisingly, the results suggest the source heat is mostly dissipated radially outward as opposed to the vertical direction, and the 9975 package is insensitive to an adiabatic top and bottom surface boundary condition versus an adiabatic bottom surface assumption. The temperatures at locations of interest, such as the inner container weld region and the plutonium oxide centerline temperature may be correlated as a linear function of thermal loading and ambient temperature. C1 [Hensel, Steve J.; Lee, Si] Savannah River Nucl Solut, Savannah River Site, Aiken, SC 29808 USA. RP Hensel, SJ (reprint author), Savannah River Nucl Solut, Savannah River Site, Aiken, SC 29808 USA. EM steve.hensel@srs.qov; si.lee@srnl.doe.gov NR 5 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 978-0-7918-5045-9 PY 2017 PG 6 WC Engineering, Mechanical SC Engineering GA BH0YQ UT WOS:000397071700029 ER PT B AU Johnson, J McKeel, C Leduc, D AF Johnson, Joshua McKeel, Charles Leduc, Dan BE Cheta, A Shoji, Y TI INFLUENCE OF RESTRAINT STIFFNESS AND PRELOAD ON DISTRIBUTION OF REACTION LOADS SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 7 LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div AB With recent advancements in the production of plastic materials the use of woven plastic webbings (Nylon, Polyester, etc) has increased due to decreased cost, increased load rating, greater ease of use over chains, and an increasingly proven history of use. However a common misconception is that chains and plastic webbing can be interchanged as long as the webbing has a sufficient load rating. Packages in transport are commonly secured by an arrangement of rigid blocks (chock blocks) at the base and chains, cables, or straps to the top. Analysts are apt to evaluate restraint loads by distributing the prescribed shipping loads based on relatively simple free body diagrams, assuming rigid body mechanics. However, due to the lower stiffness of plastic webbing these rigid body assumptions are not always valid, and may lead to incorrect or misleading results. C1 [Johnson, Joshua; McKeel, Charles; Leduc, Dan] Savannah River Natl Lab, Aiken, SC 29808 USA. RP Johnson, J (reprint author), Savannah River Natl Lab, Aiken, SC 29808 USA. EM joshua02.johnson@srs.gov; charles.mckeel@srnl.doe.gov; dan.leduc@srnl.doe.gov FU [DE-AC09-08SR22470] FX The United States Government retains, and by accepting the article for publication, the publisher acknowledges that the Unites States Government retains, a non-exclusive, paid-up, irrevocable worldwide license to publish or reproduce the published form of this work, or allow others to do so, for United States Government purposes. This work was prepared under Federal Contract DE-AC09-08SR22470. NR 1 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 978-0-7918-5045-9 PY 2017 PG 10 WC Engineering, Mechanical SC Engineering GA BH0YQ UT WOS:000397071700033 ER PT B AU Laurinat, JE Kesterson, MR Hensel, SJ AF Laurinat, James E. Kesterson, Matthew R. Hensel, Steve J. BE Cheta, A Shoji, Y TI PRESSURIZATION ANALYSIS FOR FLAME HEATING OF A SCREW TOP UTILITY CAN LOADED WITH PLUTONIUM OXIDE POWDER SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 7 LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div ID DENSITY POLYETHYLENE; PYROLYSIS AB The documented safety analysis for the Savannah River Site (SRS) evaluates the consequences of a postulated 1000 degrees C (1273 K) fire in a glovebox. The radiological dose consequences for a pressurized release of plutonium oxide powder during such a fire depend on the maximum pressure that is attained inside the oxide storage containers. To enable evaluation of the dose consequences, temperature and pressure transients have been calculated for exposure of a typical set of storage containers to the fire. The oxide storage configuration selected for analysis is can/bag/can, comprised of oxide powder inside an 8.38E-6 m(3) stainless steel B vial inside 0.006 kg of polyethylene bagging inside a one-quart screw top utility can of the type commonly used to package solvents or rubber cements. The analysis accounts for pressurization from gases generated by pyrolysis of the polyethylene bagging and evaporation of moisture adsorbed onto the oxide powder. Results were obtained for different can orientations and different surface fire exposures, with and without initial pressurization of the B vial by hydrogen from the radiolysis of moisture. Based on the results of hydrogen back pressure tests for plutonium oxide powders loaded with moisture, the initial gauge pressure from radiolytic hydrogen was set at a bounding value of 82 psig (5.65E5 Pa). The pressurization analysis credits venting to and from the B vial but does not credit venting or leakage from the can. Calculated maximum gauge pressures inside the utility can range from 1.98E5 Pa for an upright can exposed to fire on only one side, to 7.78E5 Pa for an upright can engulfed by fire. Maximum gauge pressures inside the B vial vary from 1.36E5 to 1.43E6 Pa. Due to the low rate of venting from the B vial into the can gas space, the can pressure is nearly independent of the B vial pressure. Calculated maximum pressures are compared to the utility can burst pressure. In lieu of an analytic structural analysis of the utility cans, burst pressures and leakage rates were measured using compressed nitrogen gas. Leakage of gas through the can lid thread and seams prevented the test apparatus from reaching the burst pressure. To achieve the burst pressure, it was necessary to seal the can lid threads and seams by brazing. The measured gauge burst pressure was 2.50E5 +/- 0.43E5 Pa. The measured burst pressures are lower than the calculated maximum pressure due to fire exposure, indicating that the utility cans could burst during exposure to a 1000 degrees C (1273 K) fire. Leakage rates were measured for cans initially pressurized to a gauge pressure of 1.24E5 Pa. The measured leakage rates were found to be proportional to the gauge pressure inside the can, with a time constant for leakage of 0.424 +/- 0.010 reciprocal seconds. The leakage time constants follow a threshold Weibull distribution. C1 [Laurinat, James E.; Kesterson, Matthew R.] Savannah River Natl Lab, Savannah River Site, Aiken, SC 29808 USA. [Hensel, Steve J.] Savannah River Nucl Solut LLC, Savannah River Site, Aiken, SC 29808 USA. RP Laurinat, JE (reprint author), Savannah River Natl Lab, Savannah River Site, Aiken, SC 29808 USA. EM james.laurinat@srnl.doe.qov; matthew.kesterson@srnl.doe.gov; steve.hensel@srnl.doe.cov FU [DE-AC09-08SR22470] FX The United States Government retains, and by accepting the article for publication, the publisher acknowledges that the Unites States Government retains, a non-exclusive, paid-up, irrevocable worldwide license to publish or reproduce the published form of this work, or allow others to do so, for United States Government purposes. This work was prepared under Federal Contract DE-AC09-08SR22470. 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 978-0-7918-5045-9 PY 2017 PG 10 WC Engineering, Mechanical SC Engineering GA BH0YQ UT WOS:000397071700031 ER PT B AU Mertz, G Spears, R Houston, T AF Mertz, Greg Spears, Robert Houston, Thomas BE Paolacci, F Furuya, O TI THE EFFECTS OF DISCRETIZATION ERRORS ON THE HIGH FREQUENCY CONTENT OF IN-STRUCTURE RESPONSE SPECTRA SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 8 LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div AB The next generation ground motion prediction equations predict significant high frequency seismic input for rock sites in the Central Eastern United States (CEUS). This high frequency motion is transmitted to basemat supported components and may be transmitted to components supported on elevated slabs. The existing ASCE 4 analysis requirements were initially developed based on seismic motions having lower frequencies, typical of ground motions in the Western United States (WUS). The adequacy of the existing ASCE 4 analysis requirements are examined using high frequency CEUS spectral shapes and the potential error inherent in using the existing approach to computing in structure response spectra is quantified. Modifications to reduce potential error in the existing ASCE 4 criteria are proposed. In structure response spectra are typically generated for a subsystem given the time history response of a building region. The building time history response is based on analyses that use either modal time history superposition, direct integration or complex frequency response analysis of the building and supporting soil. Input to the building analyses consist of either real or synthetic discretized ground motion records. The discretized ground motion records are often based on recorded ground motion seeds and are often limited to a 0.005 second time step. Thus the time step of the seed record often limits the frequency content of the problem. Both the building analyses and in structure response spectra subsystem analysis may interpolate the discretized ground motion records to obtain stable results. This interpolation generates errors that are propagated through the analyses used to calculate in structure response spectra. These errors may result in extraneous high frequency content in the in structure response spectra. Errors are quantified by comparison of time history parameters, Fourier components and in structure response spectra. C1 [Mertz, Greg; Houston, Thomas] Costantino & Associates, Los Alamos, NM 87544 USA. [Spears, Robert] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Mertz, G (reprint author), Costantino & Associates, Los Alamos, NM 87544 USA. EM gemertz@cjcassoc.com; Robert.Spears@inl.gov; tomwhouston@cjcassoc.com NR 5 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 978-0-7918-5046-6 PY 2017 AR UNSP V008T08A045 PG 10 WC Engineering, Civil; Engineering, Mechanical SC Engineering GA BH0YR UT WOS:000397071800045 ER PT J AU Wojcik, R Webb, IK Deng, LL Garimella, SVB Prost, SA Ibrahim, YM Baker, ES Smith, RD AF Wojcik, Roza Webb, Ian K. Deng, Liulin Garimella, Sandilya V. B. Prost, Spencer A. Ibrahim, Yehia M. Baker, Erin S. Smith, Richard D. TI Lipid and Glycolipid Isomer Analyses Using Ultra-High Resolution Ion Mobility Spectrometry Separations SO INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES LA English DT Article DE lipids; glycolipids; isomers; ion mobility spectrometry ID PERFORMANCE LIQUID-CHROMATOGRAPHY; FLIGHT MASS-SPECTROMETRY; PATH-LENGTH STRUCTURES; SHOTGUN LIPIDOMICS; FUNNEL TRAP; STRUCTURAL ELUCIDATION; METABOLIC PATHWAYS; TRAVELING-WAVES; MANIPULATIONS; GANGLIOSIDES AB Understanding the biological roles and mechanisms of lipids and glycolipids is challenging due to the vast number of possible isomers that may exist. Mass spectrometry (MS) measurements are currently the dominant approach for studying and providing detailed information on lipid and glycolipid presence and changes. However, difficulties in distinguishing the many structural isomers, due to the distinct lipid acyl chain positions, double bond locations or specific glycan types, inhibit the delineation and assignment of their biological roles. Here we utilized ultra-high resolution ion mobility spectrometry (IMS) separations by applying traveling waves in a serpentine multi-pass Structures for Lossless Ion Manipulations (SLIM) platform to enhance the separation of selected lipid and glycolipid isomers. The multi-pass arrangement allowed the investigation of paths ranging from similar to 16 m (one pass) to similar to 60 m (four passes) for the distinction of lipids and glycolipids with extremely small structural differences. These ultra-high resolution SLIM IMS-MS analyses provide a foundation for exploring and better understanding isomer-specific biological activities and disease processes. C1 [Wojcik, Roza; Webb, Ian K.; Deng, Liulin; Garimella, Sandilya V. B.; Ibrahim, Yehia M.; Baker, Erin S.; Smith, Richard D.] Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Prost, Spencer A.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Baker, ES; Smith, RD (reprint author), Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99352 USA. EM roza.wojcik@pnnl.gov; ian.webb@pnnl.gov; liulin.deng@pnnl.gov; sandilya.garimella@pnnl.gov; spencer.prost@pnnl.gov; yehia.ibrahim@pnnl.gov; erin.baker@pnnl.gov; rds@pnnl.gov OI Garimella, Sandilya Venkata Bhaskara/0000-0001-6649-9842 FU National Institute of Environmental Health Sciences of the NIH [R01 ES022190]; National Institute of General Medical Sciences [P41 GM103493]; Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory; Microbes in Transition (MinT) Initiative at Pacific Northwest National Laboratory; U.S. Department of Energy Office of Biological and Environmental Research Genome Sciences Program; National Institute of Allergy and Infectious Diseases [U19AI106772]; DOE [DE-AC05-76RL0 1830] FX Portions of this research were supported by grants from the National Institute of Environmental Health Sciences of the NIH (R01 ES022190), National Institute of General Medical Sciences (P41 GM103493), and the Laboratory Directed Research and Development Program and Microbes in Transition (MinT) Initiative at Pacific Northwest National Laboratory. This research utilized capabilities developed by the Pan-omics program (funded by the U.S. Department of Energy Office of Biological and Environmental Research Genome Sciences Program) and by the National Institute of Allergy and Infectious Diseases under grant U19AI106772. This work was performed in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a Department of Energy (DOE) national scientific user facility at the Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle for the DOE under contract DE-AC05-76RL0 1830. NR 64 TC 0 Z9 0 U1 1 U2 1 PU MDPI AG PI BASEL PA ST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLAND SN 1422-0067 J9 INT J MOL SCI JI Int. J. Mol. Sci. PD JAN PY 2017 VL 18 IS 1 AR 183 DI 10.3390/ijms18010183 PG 12 WC Biochemistry & Molecular Biology; Chemistry, Multidisciplinary SC Biochemistry & Molecular Biology; Chemistry GA EJ2HL UT WOS:000393030600180 ER PT J AU Anderson-Cook, CM Cao, YT Lu, L AF Anderson-Cook, Christine M. Cao, Yongtao Lu, Lu TI Quality quandaries: Understanding aspects influencing different types of multiple response optimization SO QUALITY ENGINEERING LA English DT Article ID PARETO FRONTS; INDICATOR; DESIGN AB KEY POINTSOptimizing with several responses can benefit from an objective approach of eliminating non-contenders, understanding trade-offs between competing responses, and then identifying a final choice that matches optimization priorities. To offer insights that can help guide thoughtful decisions, we explore and summarize different patterns of solution sets and their trade-offs for different types of optimization with responses that are to be maximized and/or to achieve a target. C1 [Anderson-Cook, Christine M.] Los Alamos Natl Lab, Stat Sci Grp, POB 1663,MS F660, Los Alamos, NM 87545 USA. [Cao, Yongtao] Indiana Univ Penn, Indiana, PA USA. [Lu, Lu] Univ S Florida, Tampa, FL USA. RP Anderson-Cook, CM (reprint author), Los Alamos Natl Lab, Stat Sci Grp, POB 1663,MS F660, Los Alamos, NM 87545 USA. EM candcook@lanl.gov NR 11 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 2017 VL 29 IS 2 BP 329 EP 341 DI 10.1080/08982112.2016.1226339 PG 13 WC Engineering, Industrial; Statistics & Probability SC Engineering; Mathematics GA EM6FI UT WOS:000395407800014 ER PT J AU Jacquelin, M Lin, L Yang, C AF Jacquelin, Mathias Lin, Lin Yang, Chao TI PSelInv- A Distributed Memory Parallel Algorithm for Selected Inversion: The Symmetric Case SO ACM TRANSACTIONS ON MATHEMATICAL SOFTWARE LA English DT Article DE Selected inversion; sparse direct method; distributed memory parallel; algorithm; high-performance computation; electronic structure theory ID ELECTRONIC-STRUCTURE CALCULATIONS; DENSITY-FUNCTIONAL THEORY; FERMI-DIRAC FUNCTION; SPARSE-MATRIX; FIND ALGORITHM; LINEAR-SYSTEMS; FACTORIZATION; ENTRIES; APPROXIMATION; SIMULATION AB We describe an efficient parallel implementation of the selected inversion algorithm for distributed memory computer systems, which we call PSelInv. The PSelInv method computes selected elements of a general sparse matrix Athat can be decomposed as A= LU, where L is lower triangular and U is upper triangular. The implementation described in this article focuses on the case of sparse symmetric matrices. It contains an interface that is compatible with the distributed memory parallel sparse direct factorization SuperLU_ DIST. However, the underlying data structure and design of PSelInv allows it to be easily combined with other factorization routines, such as PARDISO. We discuss general parallelization strategies such as data and task distribution schemes. In particular, we describe how to exploit the concurrency exposed by the elimination tree associated with the LU factorization of A. We demonstrate the efficiency and accuracy of PSelInv by presenting several numerical experiments. In particular, we show that PSelInv can run efficiently on more than 4,000 cores for a modestly sized matrix. We also demonstrate how PSelInv can be used to accelerate large-scale electronic structure calculations. C1 [Jacquelin, Mathias; Lin, Lin; Yang, Chao] Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. [Lin, Lin] Univ Calif Berkeley, Dept Math, Berkeley, CA 94720 USA. RP Jacquelin, M (reprint author), Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. EM mjacquelin@lbl.gov; linlin@math.berkeley.edu; cyang@lbl.gov FU Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy [DE-AC02-05CH11231]; National Science Foundation [1450372]; Scientific Discovery through Advanced Computing (SciDAC) program - U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences; Center for Applied Mathematics for Energy Research Applications (CAMERA); Basic Energy Sciences (BES); Advanced Scientific Computing Research (ASRC) at the U.S Department of Energy FX This work was partially supported by the Laboratory Directed Research and Development Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy contract DE-AC02-05CH11231, the National Science Foundation under Grant No. 1450372 (L.L. and C.Y.), the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences (M.J., L. L., and C. Y.), and the Center for Applied Mathematics for Energy Research Applications (CAMERA), which is a partnership between Basic Energy Sciences (BES) and Advanced Scientific Computing Research (ASRC) at the U.S Department of Energy. The authors thank the National Energy Research Scientific Computing (NERSC) center for making computational resources available to them. NR 45 TC 0 Z9 0 U1 0 U2 0 PU ASSOC COMPUTING MACHINERY PI NEW YORK PA 2 PENN PLAZA, STE 701, NEW YORK, NY 10121-0701 USA SN 0098-3500 EI 1557-7295 J9 ACM T MATH SOFTWARE JI ACM Trans. Math. Softw. PD JAN PY 2017 VL 43 IS 3 AR 21 DI 10.1145/2786977 PG 28 WC Computer Science, Software Engineering; Mathematics, Applied SC Computer Science; Mathematics GA EM7SH UT WOS:000395512100004 ER PT J AU Fioretti, AN Stokes, A Young, MR Gorman, B Toberer, ES Tamboli, AC Zakutayev, A AF Fioretti, Angela N. Stokes, Adam Young, Matthew R. Gorman, Brian Toberer, Eric S. Tamboli, Adele C. Zakutayev, Andriy TI Effects of Hydrogen on Acceptor Activation in Ternary Nitride Semiconductors SO ADVANCED ELECTRONIC MATERIALS LA English DT Article DE annealing; hydrogen; nitride; photovoltaics; semiconductor ID ELECTRON-BEAM IRRADIATION; LIGHT-EMITTING-DIODES; P-TYPE GAN; ENERGY; COMPENSATION; TRANSPORT; INSIGHTS; ZNSNN2; FILMS C1 [Fioretti, Angela N.; Stokes, Adam; Young, Matthew R.; Toberer, Eric S.; Tamboli, Adele C.; Zakutayev, Andriy] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Fioretti, Angela N.; Stokes, Adam; Gorman, Brian; Toberer, Eric S.; Tamboli, Adele C.] Colorado Sch Mines, Golden, CO 80401 USA. RP Fioretti, AN; Zakutayev, A (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.; Fioretti, AN (reprint author), Colorado Sch Mines, Golden, CO 80401 USA. EM afiorett@mines.edu; andriy.zakutayev@nrel.gov OI Fioretti, Angela/0000-0002-3271-9023 FU National Renewable Energy Laboratory (NREL); U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, SunShot program [DE-AC36-08GO28308] FX This work was supported by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, SunShot program, under Contract No. DE-AC36-08GO28308 with the National Renewable Energy Laboratory (NREL). The authors are grateful to Dean Armstrong at NREL for the schematic defect diagram in Figure 3, to Bobby To at NREL for the SEM images, and to Dr. Stephan Lany at NREL for many helpful discussions. NR 27 TC 1 Z9 1 U1 4 U2 4 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 2199-160X J9 ADV ELECTRON MATER JI Adv. Electron. Mater. PY 2017 VL 3 IS 3 AR 1600544 DI 10.1002/aelm.201600544 PG 5 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Science & Technology - Other Topics; Materials Science; Physics GA EM9NK UT WOS:000395638200020 ER PT J AU Goetz, KP Tsutsumi, J Pookpanratana, S Chen, JH Corbin, NS Behera, RK Coropceanu, V Richter, CA Hacker, CA Hasegawa, T Jurchescu, OD AF Goetz, Katelyn P. Tsutsumi, Jun'ya Pookpanratana, Sujitra Chen, Jihua Corbin, Nathan S. Behera, Rakesh K. Coropceanu, Veaceslav Richter, Curt A. Hacker, Christina A. Hasegawa, Tatsuo Jurchescu, Oana D. TI Reply to Comment on Polymorphism in the 1:1 Charge-Transfer Complex DBTTF-TCNQ and Its Effects on Optical and Electronic Properties SO ADVANCED ELECTRONIC MATERIALS LA English DT Editorial Material DE charge-transfer complexes; organic semiconductors; polymorphism; single crystals ID RAMAN-SPECTRA; SALTS; DIBENZOTETRATHIAFULVALENE; TETRACYANOQUINODIMETHANE C1 [Goetz, Katelyn P.; Jurchescu, Oana D.] Wake Forest Univ, Dept Phys, Winston Salem, NC 27109 USA. [Tsutsumi, Jun'ya; Hasegawa, Tatsuo] Natl Inst Adv Ind Sci & Technol, Flexible Elect Res Ctr, Tsukuba, Ibaraki 3058562, Japan. [Pookpanratana, Sujitra; Richter, Curt A.; Hacker, Christina A.] NIST, Div Engn Phys, Gaithersburg, MD 20899 USA. [Chen, Jihua] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Corbin, Nathan S.; Behera, Rakesh K.; Coropceanu, Veaceslav] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA. [Corbin, Nathan S.; Behera, Rakesh K.; Coropceanu, Veaceslav] Georgia Inst Technol, Ctr Organ Photon & Elect, Atlanta, GA 30332 USA. [Hasegawa, Tatsuo] Univ Tokyo, Dept Appl Phys, Bunkyo Ku, 7-3-1 Hongo, Tokyo 1138656, Japan. RP Jurchescu, OD (reprint author), Wake Forest Univ, Dept Phys, Winston Salem, NC 27109 USA. EM jurchescu@wfu.edu NR 14 TC 0 Z9 0 U1 1 U2 1 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 2199-160X J9 ADV ELECTRON MATER JI Adv. Electron. Mater. PY 2017 VL 3 IS 3 AR UNSP 1600521 DI 10.1002/aelm.201600521 PG 3 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Science & Technology - Other Topics; Materials Science; Physics GA EM9NK UT WOS:000395638200015 ER PT J AU Wang, YF AF Wang, Yifeng TI Journal summary from Editor in Chief SO AIMS ENVIRONMENTAL SCIENCE LA English DT Editorial Material C1 [Wang, Yifeng] Sandia Natl Labs, Dept Nucl Waste Disposal Res & Anal, POB 5800, Albuquerque, NM 87185 USA. RP Wang, YF (reprint author), Sandia Natl Labs, Dept Nucl Waste Disposal Res & Anal, POB 5800, Albuquerque, NM 87185 USA. EM ywang@sandia.gov NR 0 TC 0 Z9 0 U1 0 U2 0 PU AMER INST MATHEMATICAL SCIENCES-AIMS PI SPRINGFIELD PA PO BOX 2604, SPRINGFIELD, MO 65801-2604 USA SN 2372-0344 EI 2372-0352 J9 AIMS ENVIRON SCI JI AIMS Environ. Sci. PY 2017 VL 4 IS 2 BP 287 EP 288 PG 2 WC Environmental Sciences SC Environmental Sciences & Ecology GA EP3BF UT WOS:000397256800007 ER PT J AU Anderson-Cook, CM Hamada, MS Moore, LM Wendelberger, JR AF Anderson-Cook, Christine M. Hamada, Michael S. Moore, Leslie M. Wendelberger, Joanne R. TI Statistical Mentoring at Early Training and Career Stages SO AMERICAN STATISTICIAN LA English DT Article DE Applications; Applied research; Career; Interpersonal skills; Networking; Presenting;Publishing; Science; Service; Technical skills AB At Los Alamos National Laboratory (LANL), statistical scientists develop solutions for a variety of national security challenges through scientific excellence, typically as members of interdisciplinary teams. At LANL, mentoring is actively encouraged and practiced to develop statistical skills and positive career-building behaviors. Mentoring activities targeted at different career phases fromstudent to junior staff are an important catalyst for both short and long termcareer development. This article discussesmentoring strategies for undergraduate and graduate students through internships as well as for postdoctoral research associates and junior staff. Topics addressed include project selection, progress, and outcome; intellectual and social activities that complement the student internship experience; key skills/knowledge not typically obtained in academic training; and the impact of such internships on students' careers. Experiences and strategies from a number of successful mentorships are presented. Feedback from former mentees obtained via a questionnaire is incorporated. These responses address some of the benefits the respondents received from mentoring, helpful contributions and advice from their mentors, key skills learned, and how mentoring impacted their later careers. C1 [Anderson-Cook, Christine M.; Hamada, Michael S.; Moore, Leslie M.; Wendelberger, Joanne R.] Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87545 USA. RP Anderson-Cook, CM (reprint author), Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87545 USA. EM candcook@lanl.gov NR 11 TC 0 Z9 0 U1 0 U2 0 PU AMER STATISTICAL ASSOC PI ALEXANDRIA PA 732 N WASHINGTON ST, ALEXANDRIA, VA 22314-1943 USA SN 0003-1305 EI 1537-2731 J9 AM STAT JI Am. Stat. PY 2017 VL 71 IS 1 BP 6 EP 14 DI 10.1080/00031305.2016.1200491 PG 9 WC Statistics & Probability SC Mathematics GA EP2PR UT WOS:000397226100003 ER PT J AU Nayyeri, H Hemmati, S Mobasher, B Ferguson, HC Cooray, A Barro, G Faber, SM Dickinson, M Koekemoer, AM Peth, M Salvato, M Ashby, MLN Darvish, B Donley, J Durbin, M Finkelstein, S Fontana, A Grogin, NA Gruetzbauch, R Huang, K Khostovan, AA Kocevski, D Kodra, D Lee, B Newman, J Pacifici, C Pforr, J Stefanon, M Wiklind, T Willner, SP Wuyts, S Castellano, M Conselice, C Dolch, T Dunlop, JS Galametz, A Hathi, NP Lucas, RA Yan, H AF Nayyeri, H. Hemmati, S. Mobasher, B. Ferguson, H. C. Cooray, A. Barro, G. Faber, S. M. Dickinson, M. Koekemoer, A. M. Peth, M. Salvato, M. Ashby, M. L. N. Darvish, B. Donley, J. Durbin, M. Finkelstein, S. Fontana, A. Grogin, N. A. Gruetzbauch, R. Huang, K. Khostovan, A. A. Kocevski, D. Kodra, D. Lee, B. Newman, J. Pacifici, C. Pforr, J. Stefanon, M. Wiklind, T. Willner, S. P. Wuyts, S. Castellano, M. Conselice, C. Dolch, T. Dunlop, J. S. Galametz, A. Hathi, N. P. Lucas, R. A. Yan, H. TI CANDELS MULTI-WAVELENGTH CATALOGS: SOURCE IDENTIFICATION AND PHOTOMETRY IN THE CANDELS COSMOS SURVEY FIELD SO ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES LA English DT Article DE catalogs; galaxies: high-redshift; galaxies: photometry; methods: data analysis; techniques: image processing ID ACTIVE GALACTIC NUCLEI; SIMILAR-TO 2; LYMAN-BREAK GALAXIES; HIGH-REDSHIFT GALAXIES; STAR-FORMING GALAXIES; ULTRA-DEEP-FIELD; ULTRAVIOLET LUMINOSITY DENSITY; SPECTRAL ENERGY-DISTRIBUTIONS; EXTRAGALACTIC LEGACY SURVEY; SPITZER-SPACE-TELESCOPE AB We present a multi-wavelength photometric catalog in the COSMOS field as part of the observations by the Cosmic Assembly Near-infrared Deep Extragalactic Legacy Survey. The catalog is based on Hubble Space Telescope Wide Field Camera 3 (HST/WFC3) and Advanced Camera for Surveys observations of the COSMOS field (centered at R. A.: 10(h)00(m)28(s), Decl.: + 02 degrees 12'21 ''). The final catalog has 38671 sources with photometric data in 42 bands from UV to the infrared (similar to 0.3-8 mu m). This includes broadband photometry from HST, CFHT, Subaru, the Visible and Infrared Survey Telescope for Astronomy, and Spitzer Space Telescope in the visible, near-infrared, and infrared bands along with intermediate-and narrowband photometry from Subaru and medium-band data from Mayall NEWFIRM. Source detection was conducted in the WFC3 F160W band (at 1.6 mu m) and photometry is generated using the Template FITting algorithm. We further present a catalog of the physical properties of sources as identified in the HST F160W band and measured from the multi-band photometry by fitting the observed spectral energy distributions of sources against templates. C1 [Nayyeri, H.; Cooray, A.] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA. [Nayyeri, H.; Hemmati, S.; Mobasher, B.; Darvish, B.; Khostovan, A. A.] Univ Calif Riverside, Dept Phys & Astron, Riverside, CA 92521 USA. [Hemmati, S.] CALTECH, Infrared Proc & Anal Ctr, MS 100-22, Pasadena, CA 91125 USA. [Ferguson, H. C.; Koekemoer, A. M.; Lucas, R. A.] Space Telescope Sci Inst, 3700 San Martin Dr, Baltimore, MD 21218 USA. [Barro, G.; Faber, S. M.] Univ Calif Santa Cruz, UCO Lick Observ, Dept Astron & Astrophys, Santa Cruz, CA 95064 USA. [Barro, G.] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [Dickinson, M.] Natl Optic Astron Observ, Tucson, AZ 85719 USA. [Peth, M.] Johns Hopkins Univ, Dept Phys & Astron, 366 Bloomberg Ctr, Baltimore, MD 21218 USA. [Salvato, M.; Galametz, A.] Max Planck Inst Extraterr Phys, Giessenbachstrasse 1, D-85748 Munich, Germany. [Ashby, M. L. N.; Willner, S. P.] Harvard Smithsonian Ctr Astrophys, 60 Garden St, Cambridge, MA 02138 USA. [Darvish, B.] CALTECH, Cahill Ctr Astrophys, 1216 E Calif Blvd, Pasadena, CA 91125 USA. [Donley, J.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. [Finkelstein, S.] Univ Texas Austin, Dept Astron, Austin, TX 78712 USA. [Fontana, A.; Castellano, M.] INAF Osservat Astron Roma, Via Frascati 33, I-00040 Monte Porzio Catone, Italy. [Gruetzbauch, R.] Obser Astron Lisboa, Ctr Astron & Astrophys, PL-1349018 Lisbon, Portugal. [Huang, K.] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA. [Kocevski, D.] Colby Coll, 4000 Mayflower Hill, Waterville, ME 04901 USA. [Kodra, D.; Newman, J.] Univ Pittsburgh, Dept Phys & Astron & PITT PACC, Pittsburgh, PA 15260 USA. [Lee, B.] Univ Massachusetts, Dept Astron, 710 N Plesant St, Amherst, MA 01003 USA. [Pacifici, C.] Goddard Space Flight Ctr, Code 665, Greenbelt, MD USA. [Pforr, J.; Hathi, N. P.] Aix Marseille Univ, CNRS LAM, UMR 7326, F-13388 Marseille, France. [Pforr, J.] ESA ESTEC SCI S, Keplerlaan 1, NL-2201 AZ Noordwijk, Netherlands. [Stefanon, M.] Huygens Lab Niels Bohrweg 2, NL-2333 CA Leiden, Netherlands. [Wiklind, T.] Cathol Univ Amer, Dept Phys, Washington, DC 20064 USA. [Wuyts, S.] Univ Bath, Dept Phys, Claverton Down, Bath BA1 1RL, Avon, England. [Conselice, C.] Univ Nottingham, Sch Phys & Astron, Nottingham, England. [Dolch, T.] Hillsdale Coll, Dept Phys, 33 E Coll St, Hillsdale, MI 49242 USA. [Dunlop, J. S.] Univ Edinburgh, Inst Astron, Royal Observ, Edinburgh EH9 3HJ, Midlothian, Scotland. [Yan, H.] Univ Missouri, Dept Phys & Astron, Columbia, MO 65211 USA. OI Hathi, Nimish/0000-0001-6145-5090; Ferguson, Henry/0000-0001-7113-2738; Koekemoer, Anton/0000-0002-6610-2048 FU NASA [NAS5-26555, NNX16AF39G]; NSF [AST-1313319]; ESO programme [179.A-2005] FX We wish to thank the anonymous referee for carefully reading the original manuscript and providing very useful suggestions. We also thank S. Fleming for his help with the MAST archive. This work is based on observations taken by the CANDELS Multi-Cycle Treasury Program with the NASA/ESA HST, which is operated by the Association of Universities for Research in Astronomy, Inc., under NASA contract NAS5-26555. This work is based in part on observations made with the Spitzer Space Telescope, which is operated by the Jet Propulsion Laboratory, California Institute of Technology under a contract with NASA. Financial support for this work was provided by NSF through AST-1313319 for H.N. and A.C. H.N. further acknowledges support from NASA (grant No. NNX16AF39G). This work is based in part on data products from observations made with ESO Telescopes at the La Silla Paranal Observatories under ESO programme ID 179.A-2005 and on data products produced by TER-APIX and the Cambridge Astronomy survey Unit on behalf of the UltraVISTA consortium. This study was based in part on observations obtained with MegaPrime/MegaCam, a joint project of CFHT and CEA/DAPNIA, at the Canada-France-Hawaii Telescope (CFHT), which is operated by the National Research Council (NRC) of Canada, the Institut National des Science de l'Univers of the Centre National de la Recherche Scienti que (CNRS) of France, and the University of Hawaii. This work is based in part on data products produced at TERAPIX and the Canadian Astronomy Data Centre as part of the Canada-France-Hawaii Telescope Legacy Survey, a collaborative project of NRC and CNRS. NR 174 TC 1 Z9 1 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0067-0049 EI 1538-4365 J9 ASTROPHYS J SUPPL S JI Astrophys. J. Suppl. Ser. PD JAN PY 2017 VL 228 IS 1 AR 7 DI 10.3847/1538-4365/228/1/7 PG 25 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EP3VQ UT WOS:000397310200002 ER PT B AU Murray, H Richardson, TT Polard, P Noirot, P Noirot-Gros, MF AF Murray, Heath Richardson, Tomas T. Polard, Patrice Noirot, Philippe Noirot-Gros, Marie-Francoise BE Graumann, PL TI Replication of the Bacillus subtilis Chromosome SO BACILLUS: CELLULAR AND MOLECULAR BIOLOGY, THIRD EDITION LA English DT Article; Book Chapter ID DNA-POLYMERASE-III; TEMPERATURE-SENSITIVE MUTANTS; HELICASE-INTERACTION DOMAIN; ESCHERICHIA-COLI PRIMASE; INITIATION PROTEIN DNAA; GRAM-POSITIVE BACTERIA; TRANSLESION SYNTHESIS; SLIDING-CLAMP; IN-VIVO; EXONUCLEASE ACTIVITY AB Eubacteria have evolved multicomponent protein machines, termed replisomes, which duplicate their chromosomes rapidly and accurately. Extensive studies in the model bacteria Escherichia coli and Bacillus subtilis have revealed that in addition to the core replication machinery, other proteins are necessary to form a functional replication fork. Specific subsets of proteins mediate (a) assembly of the replisome at the chromosomal origin of replication [initiation]; (b) progression of the replication forks along the chromosome [elongation] and their maintenance by providing solutions for replication restart, which are adapted to overcome possible 'roadblocks' encountered on the DNA template; and (c) physiological arrest of replication when chromosome duplication is completed [termination]. This review summarizes recent knowledge about chromosomal replication in Bacillus subtilis and related Gram-positive bacteria. It is focused on the events governing the assembly and fate of the replication fork, describes protein networks connected with the replisome, and emphasizes several novel aspects of DNA replication in this group of bacteria. C1 [Murray, Heath; Richardson, Tomas T.] Newcastle Univ, Inst Cell & Mol Biosci, Ctr Bacterial Cell Biol, Newcastle Upon Tyne, Tyne & Wear, England. [Polard, Patrice] Univ Toulouse, Lab Microbiol & Genet Mol, CNRS, Toulouse, France. [Noirot, Philippe; Noirot-Gros, Marie-Francoise] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Murray, H (reprint author), Newcastle Univ, Inst Cell & Mol Biosci, Ctr Bacterial Cell Biol, Newcastle Upon Tyne, Tyne & Wear, England. EM heath.murray@newcastle.ac.uk NR 252 TC 0 Z9 0 U1 0 U2 0 PU CAISTER ACADEMIC PRESS PI WYMONDHAM PA 32 HEWITTS LANE, WYMONDHAM NR 18 0JA, ENGLAND BN 978-1-910190-57-9 PY 2017 BP 1 EP 33 DI 10.21775/9781910190579-01 D2 10.21775/9781910190579 PG 33 WC Biochemistry & Molecular Biology; Microbiology SC Biochemistry & Molecular Biology; Microbiology GA BH0YK UT WOS:000397062400001 PM 28347379 ER PT J AU Singh, VK Devi, A Pathania, S Kumar, V Tripathi, DK Sharma, S Chauhan, DK Singh, VK Zorba, V AF Singh, Vivek Kumar Devi, Anjana Pathania, Surbhi Kumar, Vinay Tripathi, Durgesh Kumar Sharma, Shivesh Chauhan, Devendra Kumar Singh, Virendra Kumar Zorba, Vassilia TI Spectroscopic investigation of wheat grains (Triticum aestivum) infected by wheat seed gall nematodes (Anguina tritici) SO BIOCATALYSIS AND AGRICULTURAL BIOTECHNOLOGY LA English DT Article DE Wheat grain; Wheat seed gall nematodes; Minerals; WD-XRF; FTIR; UV-Vis DF Spectroscopy ID INDUCED BREAKDOWN SPECTROSCOPY; INFRARED-SPECTROSCOPY; BIOLOGICAL-CONTROL; ALUMINUM TOXICITY; FLOUR; VARIETIES; SEEDLINGS; CHROMIUM; PLANTS; ACID AB The present study was aimed at analyzing uninfected wheat grain (Triticum aestivum) and wheat seed gall nematodes (Anguina titici) by means of wave-dispersive X-ray fluorescence (WD-XRF), Fourier transform infrared (FTIR) spectroscopy and Diffuse reflectance spectroscopy to assess their elemental and molecular compositions. WD-XRF was used to detect and quantify the major and trace elements in the tested samples. The minerals detected and quantified in no-infection, low infection and high infection wheat samples were potassium (K), sulphur (S), phosphorus (P), chlorine (Cl), calcium (Ca), magnesium (Mg), iron (Fe), silicon (Si), and zinc (Zn). Copper (Cu) was only observed in wheat samples showing no-infection and high infection. Chromium (Cr), manganese (Mn), and nickel (Ni) were detected only in wheat samples of low infection and high infection, and it was completely absent in uninfected wheat samples. Sodium (Na) was only detected in low infection samples whereas aluminium (Al) was only found in high infection wheat samples. The concentrations of these elements in different wheat samples varied. FTIR spectroscopy was used to study the molecular compositions of the infected and uninfected wheat grain samples. Diffuse reflectance measurements of uninfected and infected wheat samples were used to identify spectral differences among wheat samples. In the present investigation a detailed comparison of these samples has been presented at the elemental and molecular levels. C1 [Singh, Vivek Kumar; Devi, Anjana; Pathania, Surbhi; Kumar, Vinay] Shri Mata Vaishno Devi Univ, Dept Phys, Katra 182320, Jammu & Kashmir, India. [Tripathi, Durgesh Kumar] Banaras Hindu Univ, Ctr Adv Study Bot, Varanasi 221005, Uttar Pradesh, India. [Tripathi, Durgesh Kumar; Sharma, Shivesh] Motilal Nehru Natl Inst Technol, Ctr Med Diagnost & Res, Allahabad 211004, Uttar Pradesh, India. [Sharma, Shivesh] Motilal Nehru Natl Inst Technol, Dept Biotechnol, Allahabad 211004, Uttar Pradesh, India. [Chauhan, Devendra Kumar] Univ Allahabad, Dept Bot, D D Pant Interdisciplinary Res Lab, Allahabad, Uttar Pradesh, India. [Singh, Virendra Kumar] Banda Univ Agr & Technol, Coll Agr, Banda 210001, UP, India. [Singh, Vivek Kumar; Zorba, Vassilia] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Singh, VK (reprint author), Shri Mata Vaishno Devi Univ, Dept Phys, Katra 182320, Jammu & Kashmir, India. EM vivekksingh2005@gmail.com FU University Grants Commission (UGC), Govt. of India [5-156/2016(IC)] FX We are thankful to Central Instrumentation Laboratory (CIL) and Sophisticated Analytical Instrumentation Facility (SAIF), Punjab University, Chandigarh for providing FTIR and WD-XRF experimental facilities. Vivek K. Singh is much thankful to University Grants Commission (UGC), Govt. of India for the award {F.No.5-156/2016(IC)} "Raman Fellowship for Post Doctoral Research in United States of America (USA) for the year 2015-16". Vivek K. Singh is also thankful to Shri Mata Vaishno Devi (SMVD) University, Jammu and Kashmir, India for study leave for Post Doctoral Research in Lawrence Berkeley National Laboratory (LBNL), University of California, Berkeley, California, USA during "Raman Fellowship (2015-16)". Durgesh K Tripathi and Shivesh Sharma are also thankful to the Director MNNIT, Allahabad for providing necessary research Facilities. NR 56 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1878-8181 J9 BIOCATAL AGRIC BIOTE JI Biocatal. Agric. Biotechnol. PD JAN PY 2017 VL 9 BP 58 EP 66 DI 10.1016/j.bcab.2016.11.005 PG 9 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA EO0SK UT WOS:000396408000008 ER PT J AU Huang, S Zuo, WD Sohn, MD AF Huang, Sen Zuo, Wangda Sohn, Michael D. TI Improved cooling tower control of legacy chiller plants by optimizing the condenser water set point SO BUILDING AND ENVIRONMENT LA English DT Article DE Model predictive control; Condenser water set point; Optimization starting point; Optimization frequency; Modelica ID OPTIMIZATION; SYSTEMS; SEARCH; MODEL AB Achieving the optimal control of cooling towers is critical to the energy-efficient operation of current or legacy chiller plants. Although many promising control methods have been proposed, limitations in their applications exist for legacy chiller plants. For example, some methods require the change of the plant's overall control structure, which can be difficult to legacy chiller plants; some methods are too complicated and computationally intensive to implement in old building control systems. To address the above issues, we develop an operational support system. This system employs a model predictive control scheme to optimize the condenser water set point and can be applied in chiller plants without changes in the control structure. To further facilitate the implementation, we propose to increase the optimization accuracy by selecting a better starting point. The results from a case study with a real legacy chiller plant in Washington D.C. show that the proposed operational support system can achieve up to around 9.67% annual energy consumption savings for chillers and cooling towers. The results also show the proposed starting point selection method can achieve a better accuracy and a faster computational speed than commonly used methods. In addition, we find that we can select a lower optimization frequency for the studied case since the impact of the optimization frequency on the energy savings is not significant while a lower optimization frequency does reduce the computational demand to a great extent. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Huang, Sen; Zuo, Wangda] Univ Miami, Dept Civil Architectural & Environm Engn, 1251 Mem Dr, Coral Gables, FL 33146 USA. [Sohn, Michael D.] Lawrence Berkeley Natl Lab, Energy Anal & Environm Impacts Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Zuo, WD (reprint author), Univ Miami, Dept Civil Architectural & Environm Engn, 1251 Mem Dr, Coral Gables, FL 33146 USA. EM w.zuo@miami.edu FU U.S.Department of Defense under the ESTCP program FX This research was supported by the U.S.Department of Defense under the ESTCP program. The authors thank Marco Bonvini, Michael Wetter, Mary Ann Piette, Jessica-Granderson, Oren Schetrit, Rong Lily Hu and Guanjing Lin for the support provided through the research. NR 32 TC 0 Z9 0 U1 1 U2 1 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-1323 EI 1873-684X J9 BUILD ENVIRON JI Build. Environ. PD JAN PY 2017 VL 111 BP 33 EP 46 DI 10.1016/j.buildenv.2016.10.011 PG 14 WC Construction & Building Technology; Engineering, Environmental; Engineering, Civil SC Construction & Building Technology; Engineering GA EN9BW UT WOS:000396296700004 ER PT J AU Slack, CC Finbloom, JA Jeong, K Bruns, CJ Wemmer, DE Pinesab, A Francis, MB AF Slack, Clancy C. Finbloom, Joel A. Jeong, Keunhong Bruns, Carson J. Wemmer, David E. Pinesab, Alexander Francis, Matthew B. TI Rotaxane probes for protease detection by Xe-129 hyperCEST NMR SO CHEMICAL COMMUNICATIONS LA English DT Article ID HYPERPOLARIZED XE-129; CONTRAST AGENTS; ENZYME-ACTIVITY; BIOSENSOR; XENON; NANOPARTICLES; ACTIVATION AB We report a CB6 rotaxane for the Xe-129 hyperCEST NMR detection of matrix metalloprotease 2(MMP-2) activity. MMP-2 is overexpressed in cancer tissue, and hence is a cancer marker. A peptide containing anMMP-2 recognition sequence was incorporated into the rotaxane, synthesized via CB6-promoted click chemistry. Upon cleavage of the rotaxane by MMP-2, CB6 became accessible for Xe-129@CB6 interactions, leading to protease-responsive hyperCEST activation. C1 [Slack, Clancy C.; Finbloom, Joel A.; Jeong, Keunhong; Bruns, Carson J.; Wemmer, David E.; Pinesab, Alexander; Francis, Matthew B.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Slack, Clancy C.; Jeong, Keunhong; Pinesab, Alexander; Francis, Matthew B.] Lawrence Berkeley Natl Labs, Div Mat Sci, Berkeley, CA 94720 USA. [Wemmer, David E.] Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP Francis, MB (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.; Francis, MB (reprint author), Lawrence Berkeley Natl Labs, Div Mat Sci, Berkeley, CA 94720 USA. EM mbfrancis@berkeley.edu OI Slack, Clancy/0000-0001-6663-9112 FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division [DE-AC02-05CH11231]; Hana Jabsheh Initiative; Department of Defense, Air Force Office of Scientific Research, National Defense Science and Engineering Graduate (NDSEG) Fellowship [32 CFR 168a]; Miller Institute for Basic Research at UC Berkeley; [FA9550-11-C-0028] FX This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract No. DE-AC02-05CH11231. M.B.F. acknowledges the Hana Jabsheh Initiative for additional support. The authors thank Dr Christophoros Vassiliou for valuable discussions. J. A. F. was supported under contract FA9550-11-C-0028 and awarded by the Department of Defense, Air Force Office of Scientific Research, National Defense Science and Engineering Graduate (NDSEG) Fellowship, 32 CFR 168a. C. J. B. was supported by the Miller Institute for Basic Research at UC Berkeley. NR 30 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 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2017 VL 53 IS 6 BP 1076 EP 1079 DI 10.1039/c6cc09302g PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EK5PM UT WOS:000393978300015 PM 28044166 ER PT J AU Li, Z Mercado, CC Yang, MJ Palay, E Zhu, K AF Li, Zhen Mercado, Candy C. Yang, Mengjin Palay, Ethan Zhu, Kai TI Electrochemical impedance analysis of perovskite-electrolyte interfaces SO CHEMICAL COMMUNICATIONS LA English DT Article ID MOTT-SCHOTTKY ANALYSIS; SOLAR-CELLS; HALIDE PEROVSKITES; PHOTOVOLTAIC CELLS; OPTICAL-PROPERTIES; SINGLE-CRYSTALS; SEMICONDUCTOR; DIFFUSION; LENGTHS; CH3NH3PBI3 AB The flat band potentials and carrier densities of spin coated and sprayed MAPbI(3), FA(0.85)Cs(0.15)PbI(3), and MAPbBr(3) perovskite films were determined using the Mott-Schottky relation. The films developed a space charge layer and exhibited p-type conduction with a carrier concentration of similar to 10(16) cm(-3) for spin coated films. Electrochemical impedance spectra showed typical space charge impedance at frequencies 41 kHz, and an exceptional high capacitance at frequency <1 kHz owing to an ion diffusion component. C1 [Li, Zhen; Yang, Mengjin; Palay, Ethan; Zhu, Kai] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Mercado, Candy C.] Univ Colorado, Renewable & Sustainable Energy Inst, Boulder, CO 80309 USA. [Mercado, Candy C.] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA. RP Li, Z (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA.; Mercado, CC (reprint author), Univ Colorado, Renewable & Sustainable Energy Inst, Boulder, CO 80309 USA.; Mercado, CC (reprint author), Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA. EM zhen.li@nrel.gov; candy.mercado@colorado.edu FU U.S. Department of Energy [DE-AC36-08-GO28308]; 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; Solar Energy Research Institute for India and the United States (SERIIUS) - U.S. Department of Energy [DE AC36-08G028308]; Solar Energy Research Institute for India and the United States (SERIIUS) - Government of India [IUSSTF/JCERDC-SERIIUS/2012] FX This work was supported by the U.S. Department of Energy under Contract No. DE-AC36-08-GO28308. We acknowledge the support 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, Solar Energy Technologies Office. CCM would like to thank Arthur Nozik for helpful discussion. EP thanks the support from the Solar Energy Research Institute for India and the United States (SERIIUS), jointly funded by U.S. Department of Energy subcontract DE AC36-08G028308 and the Government of India subcontract IUSSTF/JCERDC-SERIIUS/2012. NR 43 TC 0 Z9 0 U1 3 U2 3 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2017 VL 53 IS 16 BP 2467 EP 2470 DI 10.1039/c6cc10315d PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EN2XF UT WOS:000395872900013 PM 28180211 ER PT J AU Cannatelli, MD Ragauskas, AJ AF Cannatelli, Mark D. Ragauskas, Arthur J. TI Two Decades of Laccases: Advancing Sustainability in the Chemical Industry SO CHEMICAL RECORD LA English DT Article DE Biotechnology; green chemistry; laccases; organic synthesis; sustainability ID KAPPA KRAFT PULPS; ONE-POT SYNTHESIS; FUNGUS TRAMETES-VERSICOLOR; MEDIATOR SYSTEMS; MULTICOPPER OXIDASES; CRYSTAL-STRUCTURE; POLYPHENOL OXIDASE; GREEN CHEMISTRY; MELANOCARPUS-ALBOMYCES; BENZOFURAN DERIVATIVES AB Given the current state of environmental affairs and that our future on this planet as we know it is in jeopardy, research and development into greener and more sustainable technologies within the chemical and forest products industries is at its peak. Given the global scale of these industries, the need for environmentally benign practices is propelling new green processes. These challenges are also impacting academic research and our reagents of interest are laccases. These enzymes are employed in a variety of biotechnological applications due to their native function as catalytic oxidants. They are about as green as it gets when it comes to chemical processes, requiring O-2 as their only co-substrate and producing H2O as the sole by-product. The following account will review our twenty year journey on the use of these enzymes within our research group, from their initial use in biobleaching of kraft pulps and for fiber modification within the pulp and paper industry, to their current application as green catalytic oxidants in the field of synthetic organic chemistry. C1 [Cannatelli, Mark D.; Ragauskas, Arthur J.] Georgia Inst Technol, Sch Chem & Biochem, Renewable Bioprod Inst, Atlanta, GA 30332 USA. [Cannatelli, Mark D.; Ragauskas, Arthur J.] Oak Ridge Natl Lab, Joint Inst Biol Sci, Biosci Div, Oak Ridge, TN 37831 USA. [Ragauskas, Arthur J.] Univ Tennessee, Dept Forestry Wildlife & Fisheries, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. RP Ragauskas, AJ (reprint author), Georgia Inst Technol, Sch Chem & Biochem, Renewable Bioprod Inst, Atlanta, GA 30332 USA.; Ragauskas, AJ (reprint author), Oak Ridge Natl Lab, Joint Inst Biol Sci, Biosci Div, Oak Ridge, TN 37831 USA.; Ragauskas, AJ (reprint author), Univ Tennessee, Dept Forestry Wildlife & Fisheries, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. EM aragausk@utk.edu FU Renewable Bioproducts Institute at Georgia Institute of Technology FX The authors are thankful for a student fellowship supported by the Renewable Bioproducts Institute at Georgia Institute of Technology. The authors would also like to thank Bruno Cannatelli for his assistance in producing the frontispiece image. NR 173 TC 0 Z9 0 U1 2 U2 2 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1527-8999 EI 1528-0691 J9 CHEM REC JI Chem. Rec. PD JAN PY 2017 VL 17 IS 1 BP 122 EP 140 DI 10.1002/tcr.201600033 PG 19 WC Chemistry, Multidisciplinary SC Chemistry GA EO1VI UT WOS:000396485600007 PM 27492131 ER PT J AU Coughlin, JE Zhugayevych, A Wang, M Bazan, GC Tretiak, S AF Coughlin, J. E. Zhugayevych, A. Wang, M. Bazan, G. C. Tretiak, S. TI Charge delocalization characteristics of regioregular high mobility polymers SO CHEMICAL SCIENCE LA English DT Article ID FIELD-EFFECT TRANSISTORS; SEMICRYSTALLINE CONJUGATED POLYMERS; ELECTRONIC-PROPERTIES; CONFORMATIONAL LOCKS; TRANSPORT; SEMICONDUCTORS; COPOLYMERS; MOLECULES; EXCITATIONS; DEVICES AB Controlling the regioregularity among the structural units of narrow bandgap conjugated polymer backbones has led to improvements in optoelectronic properties, for example in the mobilities observed in field effect transistor devices. To investigate how the regioregularity affects quantities relevant to hole transport, regioregular and regiorandom oligomers representative of polymeric structures were studied using density functional theory. Several structural and electronic characteristics of the oligomers were compared, including chain planarity, cation spin density, excess charges on molecular units and internal reorganizational energy. The main difference between the regioregular and regiorandom oligomers is found to be the conjugated backbone planarity, while the reorganizational energies calculated are quite similar across the molecular family. This work constitutes the first step on understanding the complex interplay of atomistic changes and an oligomer backbone structure toward modeling the charge transport properties. C1 [Coughlin, J. E.; Wang, M.; Bazan, G. C.; Tretiak, S.] Univ Calif Santa Barbara, Dept Chem & Biochem, Ctr Polymers & Organ Solids, Santa Barbara, CA 93106 USA. [Zhugayevych, A.; Tretiak, S.] Skolkovo Inst Sci & Technol, Moscow 143025, Russia. [Tretiak, S.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol CINT, Ctr Nonlinear Studies CNLS, Div Theoret, Los Alamos, NM 87545 USA. RP Tretiak, S (reprint author), Univ Calif Santa Barbara, Dept Chem & Biochem, Ctr Polymers & Organ Solids, Santa Barbara, CA 93106 USA.; Tretiak, S (reprint author), Skolkovo Inst Sci & Technol, Moscow 143025, Russia.; Tretiak, S (reprint author), Los Alamos Natl Lab, Ctr Integrated Nanotechnol CINT, Ctr Nonlinear Studies CNLS, Div Theoret, Los Alamos, NM 87545 USA. EM serg@lanl.gov FU National Science Foundation [DMR 1411240]; Skoltech startup research funds; U.S. Department of Energy National Nuclear Security Administration [DE-AC52-06NA25396] FX Funding was provided by the National Science Foundation (DMR 1411240). Tight binding modeling was supported by Skoltech startup research funds of A. Z. This work was performed in part at the Center for Nonlinear Studies (CNLS) and the Center for Integrated Nanotechnologies (CINT), a U.S. Department of Energy, and the Office of Basic Energy Sciences user facility, at Los Alamos National Laboratory (LANL). We also acknowledge the LANL Institutional Computing (IC) Program for providing computational resources. LANL is operated by the U.S. Department of Energy National Nuclear Security Administration under Contract No. DE-AC52-06NA25396. NR 39 TC 0 Z9 0 U1 0 U2 0 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 EI 2041-6539 J9 CHEM SCI JI Chem. Sci. PY 2017 VL 8 IS 2 BP 1146 EP 1151 DI 10.1039/c6sc01599a PG 6 WC Chemistry, Multidisciplinary SC Chemistry GA EM6NC UT WOS:000395428300035 ER PT J AU Luo, K AF Luo, Kunxin TI Signaling Cross Talk between TGF-beta/Smad and Other Signaling Pathways SO COLD SPRING HARBOR PERSPECTIVES IN BIOLOGY LA English DT Article ID GROWTH-FACTOR-BETA; EMBRYONIC STEM-CELLS; NF-KAPPA-B; EPITHELIAL-MESENCHYMAL TRANSITION; COLLAGEN GENE-EXPRESSION; TUMOR-SUPPRESSOR SMAD4; HEPATIC STELLATE CELLS; YES-ASSOCIATED PROTEIN; SELF-RENEWAL; HIPPO PATHWAY AB Cytokines of the transforming growth factor beta (TGF-beta) family, including TGF-beta, bone morphogenic proteins (BMPs), activins, and Nodal, play crucial roles in embryonic development and adult tissue homeostasis by regulating cell proliferation, survival, and differentiation, as well as stem-cell self-renewal and lineage-specific differentiation. Smad proteins are critical downstream mediators of these signaling activities. In addition to regulating the transcription of direct target genes of TGF-beta, BMP, activin, or Nodal, Smad proteins also participate in extensive cross talk with other signaling pathways, often in a cell-type-or developmental stage-specific manner. These combinatorial signals often produce context-, time-, and location-dependent biological outcomes that are critical for development. This review discusses recent progress in our understanding of the cross talk between Smad proteins and signaling pathways of Wnt, Notch, Hippo, Hedgehog (Hh), mitogen-activated protein (MAP), kinase, phosphoinositide 3-kinase (PI3K)-Akt, nuclear factor kappa B (NF-kappa B), and Janus kinase/signal transducers and activators of transcription (JAK/STAT) pathways. C1 [Luo, Kunxin] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Luo, Kunxin] Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. RP Luo, K (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA.; Luo, K (reprint author), Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. EM kluo@berkeley.edu FU National Institutes of Health (NIH) [R21 CA187632] FX I apologize to the researchers whose work was not included in this review because of space limitations. K.L. is supported by the National Institutes of Health (NIH) R21 CA187632. NR 216 TC 0 Z9 0 U1 1 U2 1 PU COLD SPRING HARBOR LAB PRESS, PUBLICATIONS DEPT PI COLD SPRING HARBOR PA 1 BUNGTOWN RD, COLD SPRING HARBOR, NY 11724 USA SN 1943-0264 J9 CSH PERSPECT BIOL JI Cold Spring Harbor Perspect. Biol. PD JAN PY 2017 VL 9 IS 1 AR a022137 DI 10.1101/cshperspect.a022137 PG 28 WC Cell Biology SC Cell Biology GA EO0EQ UT WOS:000396371500005 ER PT J AU Shen, B Han, YF Price, L Lu, HY Liu, MZ AF Shen, Bo Han, Yafeng Price, Lynn Lu, Hongyou Liu, Manzhi TI Techno-economic evaluation of strategies for addressing energy and environmental challenges of industrial boilers in China SO ENERGY LA English DT Article DE Energy efficiency; Fuel switching; Distributed CHP; Industrial coal-fired boilers; Natural gas; China ID NATURAL-GAS; BIOMASS; FUEL; POLICY; COAL; BENEFITS; SYSTEMS; SHANXI; POWER AB Tackling coal-burning industrial boilers is one of the key solutions to meeting the climate change and solving the environmental problem in China. Assessing the economics of various options to address coalfired boilers is essential to identify cost-effective solutions. This paper discusses our work in conducting a comprehensive techno-economic analysis to evaluate various strategies for improving efficiency and maximize fuel-switching of industrial boilers. The analysis focused on three options: (1) fuel switching to replace coal with alternative fuels' for small size of boilers; (2) retrofitting boilers through a series of efficiency improvement measures; (3) developing community-scale, distributed systems to replace otherwise scattered boilers operated by individual industrial facilities. Key barriers that prevent these solutions from being fully captured are discussed and policy recommendations to tackle these barriers are provided.(C) 2016 Elsevier Ltd. All rights reserved. C1 [Shen, Bo; Price, Lynn; Lu, Hongyou] Lawrence Berkeley Natl Lab, Energy Technol Area, Energy Anal & Environm Impacts Div, One Cyclotron Rd,MS 90R2002, Berkeley, CA 94720 USA. [Han, Yafeng] Henan Univ Econ & Law, 1 Jinshui E Rd, Zhengzhou, Henan, Peoples R China. [Liu, Manzhi] China Univ Min & Technol, Sch Management, Xuzhou 221116, Jiangsu, Peoples R China. RP Shen, B (reprint author), Lawrence Berkeley Natl Lab, Energy Technol Area, Energy Anal & Environm Impacts Div, One Cyclotron Rd,MS 90R2002, Berkeley, CA 94720 USA. EM boshen@lbl.gov FU U.S. Department of State under U.S. Department of Energy [DE-AC02-05CH11231]; Regents of the University of California FX The work presented is a result of the research project supported by the U.S. Department of State under U.S. Department of Energy Contract No. DE-AC02-05CH11231 with the Regents of the University of California. Moreover, we wish to thank Sandra Oudkirk, Julie Kim, and David Vance Wagner of the U.S. State Department and Dr. Jiang Jinghao of China's National Development and Reform Commission for their insights. The authors would also like to thank the Chinese expert team members including Wei Xiangyang, Zhang Yunpeng, Guan Jian, Hou Rui, Zhang Junfeng, Zhuo Yuqun, and Xia Shumao for providing technical guidance during this project and Angela Liu and Katherine Tsen for their assistance in the study. In addition, the authors would like to express their thanks to special equipment inspection and testing institutes in Xi'an and Ningbo for providing information on their cities' boiler operation characteristics. NR 30 TC 0 Z9 0 U1 0 U2 0 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-5442 EI 1873-6785 J9 ENERGY JI Energy PD JAN 1 PY 2017 VL 118 BP 526 EP 533 DI 10.1016/j.energy.2016.10.083 PG 8 WC Thermodynamics; Energy & Fuels SC Thermodynamics; Energy & Fuels GA EM1AF UT WOS:000395048900047 ER PT J AU Wu, T Griffin, AM Gorski, CA Shelobolina, ES Xu, H Kukkadapu, RK Roden, EE AF Wu, T. Griffin, A. M. Gorski, C. A. Shelobolina, E. S. Xu, H. Kukkadapu, R. K. Roden, E. E. TI Interactions Between Fe(III)-oxides and Fe(III)-phyllosilicates During Microbial Reduction 2: Natural Subsurface Sediments SO GEOMICROBIOLOGY JOURNAL LA English DT Article DE Iron reduction; subsurface microbiology; sediments; iron oxides; phyllosilicates ID FE(II)-FE(III) ELECTRON-TRANSFER; CRYSTALLINE IRON(III) OXIDES; ILLITE-SMECTITE MINERALS; HYDROUS FERRIC-OXIDE; CLAY-MINERALS; GEOBACTER-SULFURREDUCENS; DISSIMILATORY REDUCTION; MOSSBAUER-SPECTROSCOPY; BACTERIAL REDUCTION; QUANTITATIVE ASSAY AB Dissimilatory microbial reduction of solid-phase Fe(III)-oxides and Fe(III)-bearing phyllosilicates (Fe(III)-phyllosilicates) is an important process in anoxic soils, sediments and subsurface materials. Although various studies have documented the relative extent of microbial reduction of single-phase Fe(III)-oxides and Fe(III)-phyllosilicates, detailed information is not available on interaction between these two processes in situations where both phases are available for microbial reduction. The goal of this research was to use the model dissimilatory iron-reducing bacterium (DIRB) Geobacter sulfurreducens to study Fe(III)-oxide vs. Fe(III)-phyllosilicate reduction in a range of subsurface materials and Fe(III)-oxide stripped versions of the materials. Low-temperature (12K) Mossbauer spectroscopy was used to infer changes in the relative abundances of Fe(III)-oxide, Fe(III)-phyllosilicate, and phyllosilicate-associated Fe(II) (Fe(II) phyllosilicate). A Fe partitioning model was employed to analyze the fate of Fe(II) and assess the potential for abiotic Fe(II)-catalyzed reduction of Fe(III)-phyllosilicates. The results showed that in most cases Fe(III)-oxide utilization dominated (70-100%) bulk Fe(III) reduction activity, and that electron transfer from oxide-derived Fe(II) played only a minor role (ca. 10-20%) in Fe partitioning. In addition, the extent of Fe(III)-oxide reduction was positively correlated to surface area-normalized cation exchange capacity and the Fe(III)-phyllosilicate/total Fe(III) ratio. This finding suggests that the phyllosilicates in the natural sediments promoted Fe(III)-oxide reduction by binding of oxide-derived Fe(II), thereby enhancing Fe(III)-oxide reduction by reducing or delaying the inhibitory effect that Fe(II) accumulation on oxide and DIRB cell surfaces has on Fe(III)-oxide reduction. In general our results suggest that although Fe(III)-oxide reduction is likely to dominate bulk Fe(III) reduction in most subsurface sediments, Fe(II) binding by phyllosilicates is likely to play a key role in controlling the long-term kinetics of Fe(III) oxide reduction C1 [Wu, T.; Shelobolina, E. S.; Xu, H.; Roden, E. E.] Univ Wisconsin, Dept Geosci, Madison, WI 53706 USA. [Griffin, A. M.; Gorski, C. A.] Penn State Univ, Dept Civil & Environm Engn, University Pk, PA 16802 USA. [Kukkadapu, R. K.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA USA. RP Roden, EE (reprint author), Univ Wisconsin, Dept Geosci, Madison, WI 53706 USA. EM eroden@geology.wisc.edu FU U.S. DOE, Office of Biological and Environmental Research through Environmental Remediation Science Program [DE-FG02-06ER64184, ER64172-1027487-001191]; U.S. DOE, Office of Biological and Environmental Research through the Subsurface Biogeochemical Research Program [DE-SC0001180]; SBR Scientific Focus Area at the Pacific Northwest National Laboratory FX This research was funded by the U.S. DOE, Office of Biological and Environmental Research, through grants DE-FG02-06ER64184 and ER64172-1027487-001191 from the Environmental Remediation Science Program, grant DE-SC0001180 from the Subsurface Biogeochemical Research Program, and the SBR Scientific Focus Area at the Pacific Northwest National Laboratory. NR 54 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 0149-0451 EI 1521-0529 J9 GEOMICROBIOL J JI Geomicrobiol. J. PY 2017 VL 34 IS 3 BP 231 EP 241 DI 10.1080/01490451.2016.1174758 PG 11 WC Environmental Sciences; Geosciences, Multidisciplinary SC Environmental Sciences & Ecology; Geology GA EN1HU UT WOS:000395761900004 ER PT J AU Rowe, C Watson-Ormond, R English, L Rubesin, H Marshall, A Linton, K Amolegbe, A Agnew-Brune, C Eng, E AF Rowe, Cassandra Watson-Ormond, Rose English, Lacey Rubesin, Hillary Marshall, Ashley Linton, Kristin Amolegbe, Andrew Agnew-Brune, Christine Eng, Eugenia TI Evaluating Art Therapy to Heal the Effects of Trauma Among Refugee Youth: The Burma Art Therapy Program Evaluation SO HEALTH PROMOTION PRACTICE LA English DT Article DE child/adolescent health; community intervention; community organization; mental health; minority health; evaluation methods; outcome evaluation ID POSTTRAUMATIC GROWTH INVENTORY; CHILDREN; QUESTIONNAIRE; EXPRESSION; COUNTRIES; DISORDER; STRESS AB Background. Art therapy uses the creative process to encourage personal growth and alleviate symptoms of mental illness. The Art Therapy Institute provides programs for refugee adolescents from Burma to decrease their trauma-related symptoms. This article describes and discusses the methods and findings from an evaluation of this program. The challenges of assessing art therapy with this population and assessment tool gaps are explored and suggestions for future evaluations discussed. Method. Four validated clinical assessment tools were administered to 30 participants at baseline and follow-up to measure symptoms of anxiety, depression, and behavioral problems. Focus group discussions with clinicians were used to assess the evaluation. Results. Nearly all participants had experienced one or more traumatic events. At baseline, results showed a higher prevalence of depression than national rates among adolescents. Follow-up results showed improvements in anxiety and self-concept. Qualitative findings suggest that specific benefits of art therapy were not adequately captured with the tools used. Discussion. This evaluation showed some effects of art therapy; however, symptom-focused assessment tools are not adequate to capture clients' growth resulting from the traumatic experience and this unique intervention. Future evaluations will benefit by using an art-based assessment and measuring posttraumatic growth. C1 [Rowe, Cassandra] North Carolina Coalit Domest Violence, Durham, NC 27701 USA. [Watson-Ormond, Rose] Snow Camp, Siler, NC 2 USA. [English, Lacey; Agnew-Brune, Christine; Eng, Eugenia] Univ N Carolina, Chapel Hill, NC USA. [Rubesin, Hillary; Linton, Kristin] Art Therapy Inst, Carrboro, NC USA. [Marshall, Ashley] Oak Ridge Inst Sci & Educ, Atlanta, GA USA. [Amolegbe, Andrew] Amer Inst Res, Chapel Hill, NC USA. RP Rowe, C (reprint author), Palladium Grp, 1701 Englewood Ave, Durham, NC 27705 USA. EM cassandrajrowe@gmail.com NR 34 TC 0 Z9 0 U1 3 U2 3 PU SAGE PUBLICATIONS INC PI THOUSAND OAKS PA 2455 TELLER RD, THOUSAND OAKS, CA 91320 USA SN 1524-8399 EI 1552-6372 J9 HEALTH PROMOT PRACT JI Health Promot. Pract. PD JAN PY 2017 VL 18 IS 1 BP 26 EP 33 DI 10.1177/1524839915626413 PG 8 WC Public, Environmental & Occupational Health SC Public, Environmental & Occupational Health GA EP2MW UT WOS:000397218400005 ER PT J AU Liu, Y You, ST Yao, WX Cui, Y Wu, L Zhou, D Zhao, JC Liu, HS Liu, YL AF Liu, Yong You, Shutang Yao, Wenxuan Cui, Yi Wu, Ling Zhou, Dao Zhao, Jiecheng Liu, Hesen Liu, Yilu TI A Distribution Level Wide Area Monitoring System for the Electric Power Grid-FNET/GridEye SO IEEE ACCESS LA English DT Article DE Dynamics; power grids; phasor measurement units; wide area measurements ID FREQUENCY AB The wide area monitoring system (WAMS) is considered a pivotal component of future electric power grids. As a pilot WAMS that has been operated for more than a decade, the frequency monitoring network FNET/GridEye makes use of hundreds of global positioning system-synchronized phasor measurement sensors to capture the increasingly complicated grid behaviors across the interconnected power systems. In this paper, the FNET/GridEye system is overviewed and its operation experiences in electric power grid wide area monitoring are presented. Particularly, the implementation of a number of data analytics applications will be discussed in details. FNET/GridEye lays a firm foundation for the later WAMS operation in the electric power industry. C1 [Liu, Yong; You, Shutang; Yao, Wenxuan; Cui, Yi; Wu, Ling; Zhou, Dao; Zhao, Jiecheng; Liu, Hesen; Liu, Yilu] Univ Tennessee, Dept Elect Engn & Comp Sci, Knoxville, TN 37996 USA. [Liu, Yilu] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP You, ST (reprint author), Univ Tennessee, Dept Elect Engn & Comp Sci, Knoxville, TN 37996 USA. EM syou3@vols.utk.edu FU Engineering Research Center Program of the National Science Foundation; DOE under NSF [EEC-1041877]; CURENT Industry Partnership Program FX This work made use of the Engineering Research Center Shared Facilities supported by the Engineering Research Center Program of the National Science Foundation and DOE under NSF Award Number EEC-1041877 and the CURENT Industry Partnership Program. NR 33 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2169-3536 J9 IEEE ACCESS JI IEEE Access PY 2017 VL 5 BP 2329 EP 2338 DI 10.1109/ACCESS.2017.2666541 PG 10 WC Computer Science, Information Systems; Engineering, Electrical & Electronic; Telecommunications SC Computer Science; Engineering; Telecommunications GA EP1HV UT WOS:000397136900140 ER PT J AU Chen, W Xie, JY Zu, SH Gan, SW Chen, YK AF Chen, Wei Xie, Jianyong Zu, Shaohuan Gan, Shuwei Chen, Yangkang TI Multiple-Reflection Noise Attenuation Using Adaptive Randomized-Order Empirical Mode Decomposition SO IEEE GEOSCIENCE AND REMOTE SENSING LETTERS LA English DT Article DE Adaptive algorithm; empirical mode decomposition (EMD); multiple reflections noise attenuation; randomized-order EMD ID VELOCITY ANALYSIS; RADON-TRANSFORM; SEISMIC DATA; SHAPING REGULARIZATION; SEISLET TRANSFORM; DOMAIN; SUBTRACTION; SEMBLANCE; CONSTRAINT; SERIES AB We propose a novel approach for removing noise from multiple reflections based on an adaptive randomized-order empirical mode decomposition (EMD) framework. We first flatten the primary reflections in common midpoint gather using the automatically picked normal moveout velocities that correspond to the primary reflections and then randomly permutate all the traces. Next, we remove the spatially distributed random spikes that correspond to the multiple reflections using the EMD-based smoothing approach that is implemented in the f-x domain. The trace randomization approach can make the spatially coherent multiple reflections random along the space direction and can decrease the coherency of near-offset multiple reflections. The EMD-based smoothing method is superior to median filter and prediction error filter in that it can help preserve the flattened signals better, without the need of exact flattening, and can preserve the amplitude variation much better. In addition, EMD is a fully adaptive algorithm and the parameterization for EMD-based smoothing can be very convenient. C1 [Chen, Wei] Yangtze Univ, Minist Educ, Key Lab Explorat Technol Oil & Gas Resources, Wuhan 430100, Peoples R China. [Chen, Wei] Hubei Cooperat Innovat Ctr Unconvent Oil & Gas, Wuhan 430100, Peoples R China. [Xie, Jianyong; Zu, Shaohuan; Gan, Shuwei] China Univ Petr, State Key Lab Petr Resources & Prospecting, Beijing 102200, Peoples R China. [Xie, Jianyong] Univ Alberta, Dept Phys, Edmonton, AB T6G 2E1, Canada. [Chen, Yangkang] Univ Texas Austin, Jackson Sch Geosci, Austin, TX 78713 USA. [Chen, Yangkang] Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. RP Chen, W (reprint author), Yangtze Univ, Minist Educ, Key Lab Explorat Technol Oil & Gas Resources, Wuhan 430100, Peoples R China. EM chenwei2014@yangtzeu.edu.cn; xjyshl@sina.com; shaohuanzu@gmail.com; gsw19900128@126.com; chenyk2016@gmail.com FU Sinopec Key Laboratory of Geophysics [33550006-15-FW2099-0017]; Texas Consortium for Computational Seismology FX This work was supported in part by the Sinopec Key Laboratory of Geophysics under Grant 33550006-15-FW2099-0017 and in part by Texas Consortium for Computational Seismology. NR 38 TC 1 Z9 1 U1 2 U2 2 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1545-598X EI 1558-0571 J9 IEEE GEOSCI REMOTE S JI IEEE Geosci. Remote Sens. Lett. PD JAN PY 2017 VL 14 IS 1 BP 18 EP 22 DI 10.1109/LGRS.2016.2622918 PG 5 WC Geochemistry & Geophysics; Engineering, Electrical & Electronic; Remote Sensing; Imaging Science & Photographic Technology SC Geochemistry & Geophysics; Engineering; Remote Sensing; Imaging Science & Photographic Technology GA EM6MY UT WOS:000395427900004 ER PT J AU Dall'Anese, E Mancarella, P Monti, A AF Dall'Anese, Emiliano Mancarella, Pierluigi Monti, Antonello TI Unlocking Flexibility SO IEEE POWER & ENERGY MAGAZINE LA English DT Article C1 [Dall'Anese, Emiliano] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Mancarella, Pierluigi] Univ Melbourne, Melbourne, Vic 3010, Australia. [Mancarella, Pierluigi] Univ Manchester, Manchester M13 9PL, Lancs, England. [Monti, Antonello] Rhein Westfal TH Aachen, Aachen, Germany. RP Dall'Anese, E (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. NR 6 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1540-7977 EI 1558-4216 J9 IEEE POWER ENERGY M JI IEEE Power Energy Mag. PD JAN-FEB PY 2017 VL 15 IS 1 BP 43 EP 52 DI 10.1109/MPE.2016.2625218 PG 10 WC Engineering, Electrical & Electronic SC Engineering GA EM9OA UT WOS:000395639800005 ER PT J AU Berger, A Blees, T Breon, FM Brook, BW Hansen, P Grover, RB Guet, C Liu, WP Livet, F Nifenecker, H Petit, M Pierre, G Prevot, H Richet, S Safa, H Salvatores, M Schneeberger, M Zhou, SY AF Berger, Andre Blees, Tom Breon, Francois-Marie Brook, Barry W. Hansen, Philippe Grover, Ravi B. Guet, Claude Liu, Weiping Livet, Frederic Nifenecker, Herve Petit, Michel Pierre, Gerard Prevot, Henri Richet, Sebastien Safa, Henri Salvatores, Massimo Schneeberger, Michael Zhou, Suyan TI How much can nuclear energy do about global warming? SO INTERNATIONAL JOURNAL OF GLOBAL ENERGY ISSUES LA English DT Article DE 2100 energy scenarios; carbon dioxide; nuclear power; carbon capture storage; fast breeder reactors; CANDU reactors; cost; sustainability; risks; wastes AB The framework MESSAGE from the IIASA fulfills the IPCC requirement RCP 2.6. To achieve this, it proposes the use of massive deployment of Carbon Dioxide Capture and Storage (CCS), dealing with tens of billion tons of CO2. However, present knowledge of this process rests on a few experiments at the annual million tons level. MESSAGE includes three scenarios: 'Supply' with a high energy consumption; 'Efficiency' which implies the end of nuclear energy and the intermediary 'MIX'. We propose, as a variant of the MESSAGE framework, to initiate a sustained deployment of nuclear production in 2020, reaching a total nuclear power around 20,000 GWe by the year 2100. Our scenarios considerably reduce the interest or necessity for CCS. Renouncing nuclear power requires an energy consumption reduction of more than 40% compared to the 'Supply' scenario, without escaping the need to store more than 15 billion tons of CO2. C1 [Berger, Andre] Catholic Univ Louvain, Georges Lemaitre Ctr Earth & Climate Res, Earth & Life Inst, Louvain La Neuve, Belgium. [Blees, Tom] Sci Council Global Initiat, 1701 St Clair Ave E, North Ft Myers, FL 33903 USA. [Breon, Francois-Marie; Hansen, Philippe; Petit, Michel; Pierre, Gerard; Prevot, Henri; Richet, Sebastien; Schneeberger, Michael] Save Climate Sauvons Le Climat, 15 Passage Ramey, F-75018 Paris, France. [Brook, Barry W.] Univ Tasmania, Sch Biol Sci, Private Bag 55, Hobart, Tas 7001, Australia. [Grover, Ravi B.] Homi Bhabha Natl Inst, Mumbai 400094, Maharashtra, India. [Guet, Claude] Nanyang Technol Univ, Energy Res Inst, Singapore 637141, Singapore. [Liu, Weiping] China Inst Atom Energy, POB 2751, Beijing 102413, Peoples R China. [Livet, Frederic] Univ Grenoble Alpes, SIMAP Phelma CNRS, F-3800 Grenoble, France. [Nifenecker, Herve] 49 Rue Seraphin Guimet, F-38220 Vizille, France. [Nifenecker, Herve] Univ Interages Dauphine, F-38000 Grenoble, France. [Pierre, Gerard] Univ Bourgogne, Dijon, France. [Safa, Henri] Int Inst Nucl Energy, Gif Sur Yvette, France. [Salvatores, Massimo] Idaho Natl Lab, Idaho Falls, ID 83401 USA. [Zhou, Suyan] EDF Delegat Generale Chine, 22-30 Ave Wagram, F-75008 Paris, France. RP Nifenecker, H (reprint author), 49 Rue Seraphin Guimet, F-38220 Vizille, France.; Nifenecker, H (reprint author), Univ Interages Dauphine, F-38000 Grenoble, France. EM andre.berger@uclouvain.be; tomsciencecouncil@gmail.com; breon@lsce.ipsl.fr; Barry.Brook@utas.edu.au; hansenph@wanadoo.fr; rbgrover@hbni.ac.in; claude.guet@gmail.com; wpliu@ciae.ac.cn; frederic.livet@simap.grenoble-inp.fr; herve.nifenecker@free.fr; michel.petit@m4x.org; gerard.pierre18@wanadoo.fr; henri.prevot@wanadoo.fr; S.Richet@iaea.org; Henri.safa@cea.fr; salvatoresmassimo@orange.fr; m.schneeberger@nosuchhost.net; suyan.zhou@edf.fr NR 12 TC 0 Z9 0 U1 3 U2 3 PU INDERSCIENCE ENTERPRISES LTD PI GENEVA PA WORLD TRADE CENTER BLDG, 29 ROUTE DE PRE-BOIS, CASE POSTALE 856, CH-1215 GENEVA, SWITZERLAND SN 0954-7118 EI 1741-5128 J9 INT J GLOBAL ENERGY JI Int. J. Glob. Energy Issue PY 2017 VL 40 IS 1-2 BP 43 EP 78 PG 36 WC Environmental Studies SC Environmental Sciences & Ecology GA EO2TP UT WOS:000396549100003 ER PT J AU Harris-Adamson, C Chen, B Janowitz, I Rempel, DM AF Harris-Adamson, C. Chen, B. Janowitz, I. Rempel, D. M. TI Ergonomic evaluation of an alternative tool for cake decorating SO INTERNATIONAL JOURNAL OF INDUSTRIAL ERGONOMICS LA English DT Article DE Cake decor; Tool; Grip force; Hand tool ID CARPAL-TUNNEL-SYNDROME; WORKERS AB Aim: Cake decorating involves several hand intensive steps with high grip force during the application of icing. The purpose of this laboratory study was to evaluate forearm muscle activity, discomfort, productivity, and usability of an alternative tool for cake decorating compared to decorating with the traditional piping bag. Methods: Participants (n = 17) performed 2 h of cake decorating tasks using the two tools. Subjective hand and arm fatigue, usability, upper extremity posture, and muscle activity from three forearm muscles were assessed for each tool. Outcome measures were evaluated using the Wilcoxon Signed Rank test and the paired t -test. Results: Less fatigue was reported in the dominant hand (p = 0.001), forearm (p = 0.003) and shoulder (p = 0.02) for the alternative tool when compared to the piping bag. Average median (APDF 50%) and peak (APDF 90%) muscle activity was significantly less for the alternative tool across all three forearm muscles. The alternative tool significantly reduced grip force, an important risk factor for distal upper extremity pain and disorders. Participants rated usability of the alternative tool superior for refill and comfort but the traditional method was rated better for accuracy, stability, positioning and control. Conclusions: The alternative tool was associated with less dominant arm fatigue, muscle activity, and grip force when compared with the piping bag. However, the alternative tool did not receive the best overall usability rating due to problems with accuracy and overflow, especially with smaller decorating tips. Recommendations were made for addressing these problems with the alternative tool. (C) 2016 Elsevier B.V. All rights reserved. C1 [Harris-Adamson, C.] Univ Calif Berkeley, Sch Publ Hlth, Environm Hlth Sci, Berkeley, CA 94720 USA. [Harris-Adamson, C.; Rempel, D. M.] Univ Calif San Francisco, Div Occupat & Environm Med, San Francisco, CA 94143 USA. [Chen, B.; Rempel, D. M.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Janowitz, I.] Lawrence Berkeley Natl Lab, Environm Hlth & Safety, Berkeley, CA USA. RP Harris-Adamson, C (reprint author), CPE, 1301 S 46th St,Bldg 163, Richmond, CA 94804 USA. EM Carisa.harris-adamson@ucsf.edu FU National Institute for Occupational Safety and Health FX The study was partially funded by a cooperative grant from theNational Institute for Occupational Safety and Health. NR 13 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0169-8141 EI 1872-8219 J9 INT J IND ERGONOM JI Int. J. Ind. Ergon. PD JAN PY 2017 VL 57 BP 63 EP 67 DI 10.1016/j.ergon.2016.11.004 PG 5 WC Engineering, Industrial; Ergonomics SC Engineering GA EP4TK UT WOS:000397372600007 ER PT J AU Mu, L Ye, X AF Mu, Lin Ye, Xiu TI A SIMPLE FINITE ELEMENT METHOD FOR NON-DIVERGENCE FORM ELLIPTIC EQUATIONS SO INTERNATIONAL JOURNAL OF NUMERICAL ANALYSIS AND MODELING LA English DT Article DE Finite element methods; non-divergence form elliptic equations; polyhedral meshes AB We develop a simple finite element method for solving second order elliptic equations in non-divergence form by combining least squares concept with discontinuous approximations. This simple method has a symmetric and positive definite system and can be easily analyzed and implemented. Also general meshes with polytopal element and hanging node can be used in the method. We prove that our finite element solution approaches to the true solution when the mesh size approaches to zero. Numerical examples are tested that demonstrate the robustness and flexibility of the method. C1 [Mu, Lin] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Ye, Xiu] Univ Arkansas, Dept Math, Little Rock, AR 72204 USA. RP Mu, L (reprint author), Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. EM mul1@ornl.gov; xxye@ualr.edu FU U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research; U.S. Department of Energy [DE-AC05-00OR22725]; National Science Foundation [DMS-1620016] FX This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research.This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.goy/downloads/doe-public-access-plan). The work of X. Ye is supported in part by the National Science Foundation under contract DMS-1620016. NR 8 TC 0 Z9 0 U1 0 U2 0 PU ISCI-INST SCIENTIFIC COMPUTING & INFORMATION PI EDMONTON PA PO BOX 60632, UNIV ALBERTA POSTAL OUTLET,, EDMONTON, ALBERTA T6G 2G1, CANADA SN 1705-5105 J9 INT J NUMER ANAL MOD JI Int. J. Numer. Anal. Model. PY 2017 VL 14 IS 2 BP 306 EP 311 PG 6 WC Mathematics, Applied; Mathematics SC Mathematics GA EO2BD UT WOS:000396500700008 ER PT J AU Shade, A AF Shade, Ashley TI Diversity is the question, not the answer SO ISME JOURNAL LA English DT Article ID MICROBIAL DIVERSITY; COMMUNITIES; BACTERIAL; METAANALYSIS; SEQUENCES; ECOLOGY; GLUCOSE; TAXA; RARE AB Local diversity (within-sample or alpha diversity) is often implicated as a cause of success or failure of a microbial community. However, the relationships between diversity and emergent properties of a community, such as its stability, productivity or invasibility, are much more nuanced. I argue that diversity without context provides limited insights into the mechanisms underpinning community patterns. I provide examples from traditional and microbial ecology to discuss common complications and assumptions about within-sample diversity that may prevent us from digging deeper into the more specific mechanisms underpinning community outcomes. I suggest that measurement of diversity should serve as a starting point for further inquiry of ecological mechanisms rather than an 'answer' to community outcomes. C1 [Shade, Ashley] Michigan State Univ, Dept Microbiol & Mol Genet, Program Ecol Evolut & Behav, 2215 Biomed Phys Sci Bldg,567 Wilson Rd, E Lansing, MI 48824 USA. [Shade, Ashley] Michigan State Univ, US DOE, Great Lakes Bioenergy Res Ctr, 2215 Biomed Phys Sci Bldg,567 Wilson Rd, E Lansing, MI 48824 USA. RP Shade, A (reprint author), Michigan State Univ, Dept Microbiol & Mol Genet, Program Ecol Evolut & Behav, 2215 Biomed Phys Sci Bldg,567 Wilson Rd, E Lansing, MI 48824 USA.; Shade, A (reprint author), Michigan State Univ, US DOE, Great Lakes Bioenergy Res Ctr, 2215 Biomed Phys Sci Bldg,567 Wilson Rd, E Lansing, MI 48824 USA. EM shadeash@msu.edu OI Shade, Ashley/0000-0002-7189-3067 FU Michigan State University; DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494]; DOE OBP Office of Energy Efficiency and Renewable Energy [DE-AC05-76RL01830] FX This work was supported in part by Michigan State University, and in part by the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494) and the DOE OBP Office of Energy Efficiency and Renewable Energy (DE-AC05-76RL01830). I thank Noah Fierer and Jackson Sorensen for the insightful discussions, and reviewers for valuable comments on the work. NR 31 TC 0 Z9 0 U1 2 U2 2 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD JAN PY 2017 VL 11 IS 1 BP 1 EP 6 DI 10.1038/ismej.2016.118 PG 6 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA EL3RV UT WOS:000394537700001 PM 27636395 ER PT J AU Meisel, M Mayassi, T Fehlner-Peach, H Koval, JC O'Brien, SL Hinterleitner, R Lesko, K Kim, S Bouziat, R Chen, L Weber, CR Mazmanian, SK Jabri, B Antonopoulos, DA AF Meisel, Marlies Mayassi, Toufic Fehlner-Peach, Hannah Koval, Jason C. O'Brien, Sarah L. Hinterleitner, Reinhard Lesko, Kathryn Kim, Sangman Bouziat, Romain Chen, Li Weber, Christopher R. Mazmanian, Sarkis K. Jabri, Bana Antonopoulos, Dionysios A. TI Interleukin-15 promotes intestinal dysbiosis with butyrate deficiency associated with increased susceptibility to colitis SO ISME JOURNAL LA English DT Article ID INFLAMMATORY-BOWEL-DISEASE; CELIAC-DISEASE; GUT MICROBIOTA; EPITHELIAL-CELLS; T-CELLS; IMMUNE-RESPONSES; FECAL BUTYRATE; COMMUNITY; BACTERIA; IL-15 AB Dysbiosis resulting in gut-microbiome alterations with reduced butyrate production are thought to disrupt intestinal immune homeostasis and promote complex immune disorders. However, whether and how dysbiosis develops before the onset of overt pathology remains poorly defined. Interleukin-15 (IL-15) is upregulated in distressed tissue and its overexpression is thought to predispose susceptible individuals to and have a role in the pathogenesis of celiac disease and inflammatory bowel disease (IBD). Although the immunological roles of IL-15 have been largely studied, its potential impact on the microbiota remains unexplored. Analysis of 16S ribosomal RNA-based inventories of bacterial communities in mice overexpressing IL-15 in the intestinal epithelium (villin-IL-15 transgenic (v-IL-15tg) mice) shows distinct changes in the composition of the intestinal bacteria. Although some alterations are specific to individual intestinal compartments, others are found across the ileum, cecum and feces. In particular, IL-15 overexpression restructures the composition of the microbiota with a decrease in butyrate-producing bacteria that is associated with a reduction in luminal butyrate levels across all intestinal compartments. Fecal microbiota transplant experiments of wild-type and v-IL-15tg microbiota into germ-free mice further indicate that diminishing butyrate concentration observed in the intestinal lumen of v-IL-15tg mice is the result of intrinsic alterations in the microbiota induced by IL-15. This reconfiguration of the microbiota is associated with increased susceptibility to dextran sodium sulfate-induced colitis. Altogether, this study reveals that IL-15 impacts butyrate-producing bacteria and lowers butyrate levels in the absence of overt pathology, which represent events that precede and promote intestinal inflammatory diseases. C1 [Meisel, Marlies; Mayassi, Toufic; Fehlner-Peach, Hannah; Hinterleitner, Reinhard; Lesko, Kathryn; Kim, Sangman; Bouziat, Romain; Chen, Li; Jabri, Bana; Antonopoulos, Dionysios A.] Univ Chicago, Dept Med, 5841 S Maryland Ave, Chicago, IL 60637 USA. [Koval, Jason C.; O'Brien, Sarah L.; Antonopoulos, Dionysios A.] Argonne Natl Lab, Biosci Div, 9700 South Cass Ave,Bldg 446,Room A180, Argonne, IL 60439 USA. [Weber, Christopher R.] Univ Chicago, Dept Pathol, 5841 S Maryland Ave, Chicago, IL 60637 USA. [Mazmanian, Sarkis K.] CALTECH, Div Biol & Biol Engn, Pasadena, CA 91125 USA. [Jabri, Bana] Univ Chicago, Dept Pediat, Dept Pathol, Chicago, IL 60637 USA. [Antonopoulos, Dionysios A.] Univ Chicago, Inst Genom & Syst Biol, Chicago, IL 60637 USA. [Fehlner-Peach, Hannah] NYU, Skirball Inst, New York, NY 10016 USA. RP Jabri, B; Antonopoulos, DA (reprint author), Argonne Natl Lab, Biosci Div, 9700 South Cass Ave,Bldg 446,Room A180, Argonne, IL 60439 USA. EM bjabri@bsd.uchicago.edu; dion@anl.gov OI Kim, Sangman/0000-0002-8204-0393 FU Digestive Diseases Research Core Center at the University of Chicago [DK42086]; US National Institutes of Health [R01DK078938, RO1DK67180]; FWF Austrian Science Fund [J 3418-B19]; US Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX This work was supported by grants from the Digestive Diseases Research Core Center (DK42086) at the University of Chicago to DAA and BJ, the US National Institutes of Health (R01DK078938) to SKM, (RO1DK67180) to BJ, and FWF Austrian Science Fund (project no.: J 3418-B19) to MM. The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory ('Argonne'). Argonne, a US Department of Energy Office of Science laboratory, is operated under contract no. DE-AC02-06CH11357. The US Government retains for itself, and others acting on its behalf, a paid-up nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. NR 78 TC 0 Z9 0 U1 1 U2 1 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD JAN PY 2017 VL 11 IS 1 BP 15 EP 30 DI 10.1038/ismej.2016.114 PG 16 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA EL3RV UT WOS:000394537700003 PM 27648810 ER PT J AU Browne, P Tamaki, H Kyrpides, N Woyke, T Goodwin, L Imachi, H Brauer, S Yavitt, JB Liu, WT Zinder, S Cadillo-Quiroz, H AF Browne, Patrick Tamaki, Hideyuki Kyrpides, Nikos Woyke, Tanja Goodwin, Lynne Imachi, Hiroyuki Brauer, Suzanna Yavitt, Joseph B. Liu, Wen-Tso Zinder, Stephen Cadillo-Quiroz, Hinsby TI Genomic composition and dynamics among Methanomicrobiales predict adaptation to contrasting environments SO ISME JOURNAL LA English DT Article ID METHANE-PRODUCING ARCHAEON; HORIZONTAL GENE-TRANSFER; ACIDIC PEAT BOG; METHANOGENIC ARCHAEA; SP-NOV; HETERODISULFIDE REDUCTASE; HYDROGENOTROPHIC METHANOGEN; METHANOSARCINA-ACETIVORANS; ACIDIPHILIC METHANOGEN; MAXIMUM-LIKELIHOOD AB Members of the order Methanomicrobiales are abundant, and sometimes dominant, hydrogenotrophic (H-2-CO2 utilizing) methanoarchaea in a broad range of anoxic habitats. Despite their key roles in greenhouse gas emissions and waste conversion to methane, little is known about the physiological and genomic bases for their widespread distribution and abundance. In this study, we compared the genomes of nine diverse Methanomicrobiales strains, examined their pangenomes, reconstructed gene flow and identified genes putatively mediating their success across different habitats. Most strains slowly increased gene content whereas one, Methanocorpusculum labreanum, evidenced genome downsizing. Peat-dwelling Methanomicrobiales showed adaptations centered on improved transport of scarce inorganic nutrients and likely use H+ rather than Na+ transmembrane chemiosmotic gradients during energy conservation. In contrast, other Methanomicrobiales show the potential to concurrently use Na+ and H+ chemiosmotic gradients. Analyses also revealed that the Methanomicrobiales lack a canonical electron bifurcation system (MvhABGD) known to produce low potential electrons in other orders of hydrogenotrophic methanogens. Additional putative differences in anabolic metabolism suggest that the dynamics of interspecies electron transfer from Methanomicrobiales syntrophic partners can also differ considerably. Altogether, these findings suggest profound differences in electron trafficking in the Methanomicrobiales compared with other hydrogenotrophs, and warrant further functional evaluations. C1 [Browne, Patrick; Cadillo-Quiroz, Hinsby] Arizona State Univ, Sch Life Sci, LSE 722,427 E Tyler Mall, Tempe, AZ 85287 USA. [Tamaki, Hideyuki] Natl Inst Adv Ind Sci & Technol, Bioprod Res Inst, Ibaraki, Japan. [Kyrpides, Nikos; Woyke, Tanja] US DOE, Joint Genome Inst, Walnut Creek, CA USA. [Goodwin, Lynne] Los Alamos Natl Lab, Los Alamos, NM USA. [Imachi, Hiroyuki] Japan Agcy Marine Earth Sci & Technol, Dept Subsurface Geobiol Anal & Res, Yokosuka, Kanagawa, Japan. [Brauer, Suzanna] Appalachian State Univ, Dept Biol, Boone, NC 28608 USA. [Yavitt, Joseph B.] Cornell Univ, Dept Nat Resources, Fernow Hall, Ithaca, NY 14853 USA. [Liu, Wen-Tso] Univ Illinois, Dept Civil & Environm Engn, Urbana, IL USA. [Zinder, Stephen] Cornell Univ, Dept Microbiol, Ithaca, NY USA. [Cadillo-Quiroz, Hinsby] Arizona State Univ, Biodesign Inst, Swette Ctr Environm Biotechnol, Tempe, AZ USA. RP Cadillo-Quiroz, H (reprint author), Arizona State Univ, Sch Life Sci, LSE 722,427 E Tyler Mall, Tempe, AZ 85287 USA. EM hinsby@asu.edu FU US Department of Energy Joint Genome Institute, a DOE Office of Science User Facility [DE-AC02-05CH11231] FX The work conducted by the US Department of Energy Joint Genome Institute, a DOE Office of Science User Facility, was supported under Contract No. DE-AC02-05CH11231. We thank the three anonymous reviewers for their important comments, suggestion and assessment for the betterment of this manuscript. NR 88 TC 0 Z9 0 U1 1 U2 1 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD JAN PY 2017 VL 11 IS 1 BP 87 EP 99 DI 10.1038/ismej.2016.104 PG 13 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA EL3RV UT WOS:000394537700009 PM 27552639 ER PT J AU Wang, H Sangwan, N Li, HY Su, JQ Oyang, WY Zhang, ZJ Gilbert, JA Zhu, YG Ping, F Zhang, HL AF Wang, Hang Sangwan, Naseer Li, Hong-Yi Su, Jian-Qiang Oyang, Wei-Yin Zhang, Zhi-Jian Gilbert, Jack A. Zhu, Yong-Guan Ping, Fan Zhang, Han-Luo TI The antibiotic resistome of swine manure is significantly altered by association with the Musca domestica larvae gut microbiome SO ISME JOURNAL LA English DT Article ID EARTHWORM EISENIA-FOETIDA; WATER TREATMENT PLANTS; HOUSE-FLY DIPTERA; RESISTANCE GENES; ESCHERICHIA-COLI; BACTERIAL COMMUNITIES; HORIZONTAL TRANSFER; GENOME ANNOTATION; SOIL BACTERIA; INTEGRONS AB The overuse of antibiotics as veterinary feed additives is potentially contributing to a significant reservoir of antibiotic resistance in agricultural farmlands via the application of antibiotic-contaminated manure. Vermicomposting of swine manure using housefly larvae is a promising biotechnology for waste reduction and control of antibiotic pollution. To determine how vermicomposting influences antibiotic resistance traits in swine manure, we explored the resistome and associated bacterial community dynamics during larvae gut transit over 6 days of treatment. In total, 94 out of 158 antibiotic resistance genes (ARGs) were significantly attenuated (by 85%), while 23 were significantly enriched (3.9-fold) following vermicomposting. The manure-borne bacterial community showed a decrease in the relative abundance of Bacteroidetes, and an increase in Proteobacteria, specifically Ignatzschineria, following gut transit. ARG attenuation was significantly correlated with changes in microbial community succession, especially reduction in Clostridiales and Bacteroidales. Six genomes were assembled from the manure, vermicompost (final product) and gut samples, including Pseudomonas, Providencia, Enterococcus, Bacteroides and Alcanivorax. Transposon-linked ARGs were more abundant in gut-associated bacteria compared with those from manure and vermicompost. Further, ARG-transposon gene cassettes had a high degree of synteny between metagenomic assemblies from gut and vermicompost samples, highlighting the significant contribution of gut microbiota through horizontal gene transfer to the resistome of vermicompost. In conclusion, the larvae gut microbiome significantly influences manure-borne community succession and the antibiotic resistome during animal manure processing. C1 [Wang, Hang; Li, Hong-Yi; Zhang, Zhi-Jian; Ping, Fan; Zhang, Han-Luo] Zhejiang Univ, Coll Environm & Resource Sci, 866 YuHangTang Ave, Hangzhou 310058, Zhejiang, Peoples R China. [Wang, Hang] Southwest Forestry Univ, Natl Plateau Wetlands Res Ctr, Kunming, Peoples R China. [Sangwan, Naseer; Gilbert, Jack A.] Argonne Natl Lab, Inst Genom & Syst Biol, Lemont, IL USA. [Su, Jian-Qiang; Oyang, Wei-Yin; Zhu, Yong-Guan] Chinese Acad Sci, Inst Urban Environm, Key Lab Urban Environm & Hlth, Xiamen, Peoples R China. [Zhang, Zhi-Jian] Zhejiang Univ, China Acad West Reg Dev, Hangzhou, Zhejiang, Peoples R China. [Gilbert, Jack A.] Univ Chicago, Dept Surg, 5841 S Maryland Ave, Chicago, IL 60637 USA. RP Zhang, ZJ (reprint author), Zhejiang Univ, Coll Environm & Resource Sci, 866 YuHangTang Ave, Hangzhou 310058, Zhejiang, Peoples R China.; Zhang, ZJ (reprint author), Zhejiang Univ, Res Ctr Water & Watershed Sustainabil, China Acad West Reg Dev, 866 YuHangTang Ave, Hangzhou 310058, Zhejiang, Peoples R China.; Gilbert, JA (reprint author), Univ Chicago, Dept Surg, Med Ctr, 54th St, Chicago, IL 60637 USA. EM zhangzhijian@zju.edu.cn; gilbertjack@uchicago.edu RI Zhu, Yong-Guan/A-1412-2009 OI Zhu, Yong-Guan/0000-0003-3861-8482 FU National Natural Science Foundation of China [41373074, 21210008]; Zhejiang Science and Technology Innovation Program [2013C33001, 2015C03SA420001]; National Key Research and Development Plan [2016YFD0900205]; US Department of Energy [DE-AC02-06CH11357] FX This work was supported by the National Natural Science Foundation of China (41373074, 21210008), Zhejiang Science and Technology Innovation Program (2013C33001, 2015C03SA420001), and the National Key Research and Development Plan (2016YFD0900205). This work was supported in part by the US Department of Energy under Contract DE-AC02-06CH11357. NR 62 TC 0 Z9 0 U1 16 U2 16 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD JAN PY 2017 VL 11 IS 1 BP 100 EP 111 DI 10.1038/ismej.2016.103 PG 12 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA EL3RV UT WOS:000394537700010 PM 27458785 ER PT J AU Thompson, LR Williams, GJ Haroon, MF Shibl, A Larsen, P Shorenstein, J Knight, R Stingl, U AF Thompson, Luke R. Williams, Gareth J. Haroon, Mohamed F. Shibl, Ahmed Larsen, Peter Shorenstein, Joshua Knight, Rob Stingl, Ulrich TI Metagenomic covariation along densely sampled environmental gradients in the Red Sea SO ISME JOURNAL LA English DT Article ID PROCHLOROCOCCUS ECOTYPES; PHOSPHONATE UTILIZATION; K-MERS; ADAPTATION; SELECTION; GENOMICS; STRESS; CLASSIFICATION; POPULATIONS; PATHWAYS AB Oceanic microbial diversity covaries with physicochemical parameters. Temperature, for example, explains approximately half of global variation in surface taxonomic abundance. It is unknown, however, whether covariation patterns hold over narrower parameter gradients and spatial scales, and extending to mesopelagic depths. We collected and sequenced 45 epipelagic and mesopelagic microbial metagenomes on a meridional transect through the eastern Red Sea. We asked which environmental parameters explain the most variation in relative abundances of taxonomic groups, gene ortholog groups, and pathways-at a spatial scale of <2000 km, along narrow but well-defined latitudinal and depth-dependent gradients. We also asked how microbes are adapted to gradients and extremes in irradiance, temperature, salinity, and nutrients, examining the responses of individual gene ortholog groups to these parameters. Functional and taxonomic metrics were equally well explained (75-79%) by environmental parameters. However, only functional and not taxonomic covariation patterns were conserved when comparing with an intruding water mass with different physicochemical properties. Temperature explained the most variation in each metric, followed by nitrate, chlorophyll, phosphate, and salinity. That nitrate explained more variation than phosphate suggested nitrogen limitation, consistent with low surface N:P ratios. Covariation of gene ortholog groups with environmental parameters revealed patterns of functional adaptation to the challenging Red Sea environment: high irradiance, temperature, salinity, and low nutrients. Nutrient-acquisition gene ortholog groups were anti-correlated with concentrations of their respective nutrient species, recapturing trends previously observed across much larger distances and environmental gradients. This dataset of metagenomic covariation along densely sampled environmental gradients includes online data exploration supplements, serving as a community resource for marine microbial ecology. C1 [Thompson, Luke R.; Haroon, Mohamed F.; Shibl, Ahmed; Stingl, Ulrich] KAUST, Red Sea Res Ctr, Thuwal, Saudi Arabia. [Thompson, Luke R.; Shorenstein, Joshua; Knight, Rob] Univ Calif San Diego, Dept Pediat, 9500 Gilman Dr, San Diego, CA 92037 USA. [Williams, Gareth J.] Scripps Inst Oceanog, Ctr Marine Biodivers & Conservat, La Jolla, CA USA. [Williams, Gareth J.] Bangor Univ, Sch Ocean Sci, Anglesey, Wales. [Larsen, Peter] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Knight, Rob] Univ Calif San Diego, Dept Comp Sci, San Diego, CA 92103 USA. RP Thompson, LR; Stingl, U (reprint author), Univ Calif San Diego, Dept Pediat, 9500 Gilman Dr, San Diego, CA 92037 USA. EM luket@alum.mit.edu; ulistingl@gmail.com FU Saudi Basic Industries Corporation (SABIC) FX We thank chief scientist Amy Bower, co-chief scientist Yasser Abualnaja, Leah Trafford, Dan McCorkle and other scientists from the Woods Hole Oceanographic Institution, the captain and crew of the R/V Aegaeo and the Hellenic Center for Marine Research and Red Sea Research Center Director James Luyten for their help on the 2011 KAUST (King Abdullah University of Science and Technology) Red Sea Expedition. Assistance with DNA extraction was provided by Matt Cahill, David Ngugi and Francisco Acosta Espinosa. Bioinformatics assistance was provided by Mamoon Rashid and James Morton. Statistics assistance was provided by Mikyoung Jun, Myoungji Lee, Yoan Eynaud and James Morton. We thank Jon Sanders, Jenan Kharbush and Lihini Aluwihare for helpful comments on the manuscript. We also thank colleagues who suggested KOs hypothesized to have interesting ecological patterns: Paul Berube, Yue Guan, Laura Villanueva, Francisco Rodriguez-Valera, Nathan Ahlgren, Zhenfeng Liu, Francy Jimenez and Ulrike Pfreundt. This work was funded in part by a postdoctoral fellowship to LRT from the Saudi Basic Industries Corporation (SABIC). NR 55 TC 0 Z9 0 U1 4 U2 4 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD JAN PY 2017 VL 11 IS 1 BP 138 EP 151 DI 10.1038/ismej.2016.99 PG 14 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA EL3RV UT WOS:000394537700013 PM 27420030 ER PT J AU Howard-Varona, C Roux, S Dore, H Solonenko, NE Holmfeldt, K Markillie, LM Orr, G Sullivan, MB AF Howard-Varona, Cristina Roux, Simon Dore, Hugo Solonenko, Natalie E. Holmfeldt, Karin Markillie, Lye M. Orr, Galya Sullivan, Matthew B. TI Regulation of infection efficiency in a globally abundant marine Bacteriodetes virus SO ISME JOURNAL LA English DT Article ID LATENT-PERIOD EVOLUTION; ESCHERICHIA-COLI; GENE-EXPRESSION; BACTERIOPHAGE INFECTION; LACTOCOCCUS-LACTIS; BACILLUS-SUBTILIS; LYTIC INFECTION; GENOME; TRANSCRIPTION; DYNAMICS AB Bacteria impact humans, industry and nature, but do so under viral constraints. Problematically, knowledge of viral infection efficiencies and outcomes derives from few model systems that over-represent efficient lytic infections and under-represent virus-host natural diversity. Here we sought to understand infection efficiency regulation in an emerging environmental Bacteroidetes-virus model system with markedly different outcomes on two genetically and physiologically nearly identical host strains. For this, we quantified bacterial virus (phage) and host DNA, transcripts and phage particles throughout both infections. While phage transcriptomes were similar, transcriptional differences between hosts suggested host-derived regulation of infection efficiency. Specifically, the alternative host overexpressed DNA degradation genes and underexpressed translation genes, which seemingly targeted phage DNA particle production, as experiments revealed they were both significantly delayed (by >30 min) and reduced (by >50%) in the inefficient infection. This suggests phage failure to repress early alternative host expression and stress response allowed the host to respond against infection by delaying phage DNA replication and protein translation. Given that this phage type is ubiquitous and abundant in the global oceans and that variable viral infection efficiencies are central to dynamic ecosystems, these data provide a critically needed foundation for understanding and modeling viral infections in nature. C1 [Howard-Varona, Cristina; Sullivan, Matthew B.] Univ Arizona, Dept Mol & Cellular Biol, Tucson, AZ 85721 USA. [Roux, Simon; Solonenko, Natalie E.; Sullivan, Matthew B.] Univ Arizona, Dept Ecol & Evolutionary Biol, Tucson, AZ USA. [Dore, Hugo] ENS Lyon, Dept Biol, Lyon, France. [Holmfeldt, Karin] Linnaeus Univ, Sch Nat Sci, Kalmar, Sweden. [Markillie, Lye M.; Orr, Galya] PNNL, Environm Mol Sci Lab, Richland, WA USA. [Howard-Varona, Cristina; Roux, Simon; Solonenko, Natalie E.; Sullivan, Matthew B.] Ohio State Univ, Dept Microbiol, 484 W 12th Ave, Columbus, OH 43210 USA. [Sullivan, Matthew B.] Ohio State Univ, Dept Civil Environm & Geodet Engn, Columbus, OH 43210 USA. RP Sullivan, MB (reprint author), Ohio State Univ, Dept Microbiol & Civil Environm & Geodet Engn, Columbus, OH 43210 USA. EM mbsulli@gmail.com FU NIH Graduate Training Grant in Biochemistry and Molecular Biology [T32 GM008659]; UA Ecosystem Genomics Institute through the UA Technology and Research Initiative Fund; Water, Environmental, and Energy Solutions Initiative; Department of Energy's Office of Biological and Environmental Research; PNNL; Gordon and Betty Moore Foundation grants (GBMF) [2631, 3790]; DOE EMSL User Award [47930] FX We thank members from the Tucson Marine Phage Lab at the University of Arizona, especially Lacey Orsini, Sarah Schwenck, Clayton Pierce, Cassidy Danbury and Mario Moreno for technical support; Dr W Day from the Arizona Health Sciences Center Imaging Core facility for TEM support; and Dr H Mitchell at PNNL for initial bioinformatics support. Partial support for CHV came from the NIH Graduate Training Grant in Biochemistry and Molecular Biology T32 GM008659. SR was partly supported by a grant to the UA Ecosystem Genomics Institute through the UA Technology and Research Initiative Fund and the Water, Environmental, and Energy Solutions Initiative. Part of the research was performed using the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at PNNL. This work was also funded by the Gordon and Betty Moore Foundation grants (GBMF no. 2631, 3790) and a DOE EMSL User Award (no. 47930) to MBS. NR 69 TC 2 Z9 2 U1 4 U2 4 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD JAN PY 2017 VL 11 IS 1 BP 284 EP 295 DI 10.1038/ismej.2016.81 PG 12 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA EL3RV UT WOS:000394537700025 PM 27187794 ER PT J AU Ren, SJ Ye, XP Borole, AP AF Ren, Shoujie Ye, X. Philip Borole, Abhijeet P. TI Separation of chemical groups from bio-oil water-extract via sequential organic solvent extraction SO JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS LA English DT Article DE Bio-oil aqueous phase; Organic solvent; Solvent extraction; Chemical groups ID LIQUID-LIQUID-EXTRACTION; FAST-PYROLYSIS; AQUEOUS-PHASE; HYDROGEN-PRODUCTION; BIOMASS PYROLYSIS; ACETIC-ACID; WHEAT-STRAW; BED REACTOR; RECOVERY; GAS AB The chemical complexity of bio-oil aqueous phase limits its efficient utilization. To improve the efficiency of the bio-oil biorefinery, this study focused on the separation of chemical groups from the bio-oil water-extract via sequential organic solvent extractions. Due to their high recoverability and low solubility in water, four solvents (hexane, petroleum ether, chloroform, and ethyl acetate) with different polarities were evaluated, and the optimum process conditions for chemical extraction were determined. Chloroform had high extraction efficiency for furans, phenolics, and ketones. In addition to these classes of chemical, ethyl acetate had a high extraction efficiency for organic acids. The sequential extraction using chloroform followed by ethyl acetate resulted in 62.2 wt.% of original furans, ketones, alcohols, and phenolics being extracted into chloroform, while 62 wt.% acetic acid was extracted into ethyl acetate, leaving behind a high concentration of levoglucosan (similar to 53.0 wt.%) in the final aqueous phase. Chemicals separated via the sequential extraction could be used as feedstocks in a biorefinery using processes such as catalytic upgrading of furans and phenolics to hydrocarbons, fermentation of levoglucosan to produce alcohols and diols, and hydrogen production from organic acids via microbial electrolysis. (C) 2017 Elsevier B.V. All rights reserved. C1 [Ren, Shoujie; Ye, X. Philip] Univ Tennessee, Biosyst Engn & Soil Sci, Knoxville, TN 37996 USA. [Borole, Abhijeet P.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. RP Ye, XP (reprint author), Univ Tennessee, Biosyst Engn & Soil Sci, Knoxville, TN 37996 USA. EM xye2@utk.edu 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 is coauthored by UT-Battelle, LLC, under Contract DEAC05-00OR22725 with the U.S. Department of Energy. The authors also thank Drs.Pyoungchung Kim and Nicole Labbe at the University of Tennessee Center of Renewable Carbon for help in the production of bio-oil. NR 43 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0165-2370 EI 1873-250X J9 J ANAL APPL PYROL JI J. Anal. Appl. Pyrolysis PD JAN PY 2017 VL 123 BP 30 EP 39 DI 10.1016/j.jaap.2017.01.004 PG 10 WC Chemistry, Analytical; Spectroscopy SC Chemistry; Spectroscopy GA EK6VN UT WOS:000394064200004 ER PT J AU Johansson, AC Iisa, K Sandstrom, L Ben, HX Pilath, H Deutch, S Wiinikka, H Ohrman, OGW AF Johansson, Ann-Christine Iisa, Kristiina Sandstrom, Linda Ben, Haoxi Pilath, Heidi Deutch, Steve Wiinikka, Henrik Ohrman, Olov G. W. TI Fractional condensation of pyrolysis vapors produced from Nordic feedstocks in cyclone pyrolysis SO JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS LA English DT Article DE Fractional condensation; Pyrolysis; Cyclone pyrolysis; Nordic feedstock; Oil characterization ID BIOMASS FAST PYROLYSIS; BIO-OIL; STAGE FRACTIONS; PILOT-PLANT; REACTOR; LIQUID; FUEL AB Pyrolysis oil is a complex mixture of different chemical compounds with a wide range of molecular weights and boiling points. Due to its complexity, an efficient fractionation of the oil may be a more promising approach of producing liquid fuels and chemicals than treating the whole oil. In this work a sampling system based on fractional condensation was attached to a cyclone pyrolysis pilot plant to enable separation of the produced pyrolysis vapors into five oil fractions. The sampling system was composed of cyclonic condensers and coalescing filters arranged in series. The objective was to characterize the oil fractions produced from three different Nordic feedstocks and suggest possible applications. The oil fractions were thoroughly characterized using several analytical techniques including water content; elemental composition; heating value, and chemical compound group analysis using solvent fractionation, quantitative C-13 NMR and H-1 NMR and GC x GC - TOFMS. The results show that the oil fractions significantly differ from each other both in chemical and physical properties. The first fractions and the fraction composed of aerosols were highly viscous and contained larger energy-rich compounds of mainly lignin-derived material. The middle fraction contained medium-size compounds with relatively high concentration of water, sugars, alcohols, hydrocarbonyls and acids and finally the last fraction contained smaller molecules such as water, aldehydes, ketones and acids. However, the properties of the respective fractions seem independent on the studied feedstock types, i.e. the respective fractions produced from different feedstock are rather similar. This promotes the possibility to vary the feedstock depending on availability while retaining the oil properties. Possible applications of the five fractions vary from oil for combustion and extraction of the pyrolytic lignin in the early fractions to extraction of sugars from the early and middle fractions, and extraction of acids and aldehydes in the later fractions. (C) 2017 Elsevier B.V. All rights reserved. C1 [Johansson, Ann-Christine; Sandstrom, Linda; Wiinikka, Henrik; Ohrman, Olov G. W.] SP Energy Technol Ctr AB, Box 726, SE-94128 Pitea, Sweden. [Iisa, Kristiina; Ben, Haoxi; Pilath, Heidi; Deutch, Steve] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. RP Johansson, AC (reprint author), SP Energy Technol Ctr AB, Box 726, SE-94128 Pitea, Sweden. EM ann-christine.johansson@sp.se FU Swedish Energy Agency; U.S Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory FX The authors would like to thank the Swedish Energy Agency and the U.S Department of Energy under Contract No. DE-AC36-08GO28308 with the National Renewable Energy Laboratory for funding this work. The authors would also want to thank Dr. Per Carlsson for initiating this project. Calle Ylipaa, Mathias Lundgren, Daniel Svensson and Jimmy Narvesjo are acknowledged for invaluable technical assistance and operation of the cyclone pyrolyzer and David Johnson, Michele Myers, and Stuart Black for chemical analyses. Also the pulp and paper mill Smurfit Kappa Kraftliner Pitea is acknowledged for providing the bark and forest residue used in this project. NR 37 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0165-2370 EI 1873-250X J9 J ANAL APPL PYROL JI J. Anal. Appl. Pyrolysis PD JAN PY 2017 VL 123 BP 244 EP 254 DI 10.1016/j.jaap.2016.11.020 PG 11 WC Chemistry, Analytical; Spectroscopy SC Chemistry; Spectroscopy GA EK6VN UT WOS:000394064200027 ER PT J AU Waters, EM Rudkin, JK Coughlan, S Clair, GC Adkins, JN Gore, S Xia, GQ Black, NS Downing, T O'Neill, E Kadioglu, A O'Gara, JP AF Waters, Elaine M. Rudkin, Justine K. Coughlan, Simone Clair, Geremy C. Adkins, Joshua N. Gore, Suzanna Xia, Guoqing Black, Nikki S. Downing, Tim O'Neill, Eoghan Kadioglu, Aras O'Gara, James P. TI Redeploying beta-Lactam Antibiotics as a Novel Antivirulence Strategy for the Treatment of Methicillin-Resistant Staphylococcus aureus Infections SO JOURNAL OF INFECTIOUS DISEASES LA English DT Article DE MRSA; antibiotic; beta-lactam; virulence; attenuation ID PANTON-VALENTINE LEUKOCIDIN; COMBINATION; BACTEREMIA; VANCOMYCIN; THERAPY; GENES AB Innovative approaches to the use of existing antibiotics is an important strategy in efforts to address the escalating antimicrobial resistance crisis. We report a new approach to the treatment of methicillin-resistant Staphylococcus aureus (MRSA) infections by demonstrating that oxacillin can be used to significantly attenuate the virulence of MRSA despite the pathogen being resistant to this drug. Using mechanistic in vitro assays and in vivo models of invasive pneumonia and sepsis, we show that oxacillin-treated MRSA strains are significantly attenuated in virulence. This effect is based primarily on the oxacillin-dependent repression of the accessory gene regulator quorum-sensing system and altered cell wall architecture, which in turn lead to increased susceptibility to host killing of MRSA. Our data indicate that beta-lactam antibiotics should be included in the treatment regimen as an adjunct antivirulence therapy for patients with MRSA infections. This would represent an important change to current clinical practice for treatment of MRSA infection, with the potential to significantly improve patient outcomes in a safe, cost-effective manner. C1 [Waters, Elaine M.; Gore, Suzanna; Kadioglu, Aras] Univ Liverpool, Inst Infect & Global Hlth, Dept Clin Infect Microbiol & Immunol, Liverpool, Merseyside, England. [Xia, Guoqing] Univ Manchester, Fac Biol Med & Hlth, Div Infect Immun & Resp Med, Manchester, Lancs, England. [Rudkin, Justine K.; Black, Nikki S.; O'Gara, James P.] Natl Univ Ireland, Sch Nat Sci, Dept Microbiol, Galway, Ireland. [Coughlan, Simone; Downing, Tim] Natl Univ Ireland, Sch Math Stat & Appl Math, Galway, Ireland. [Downing, Tim] Dublin City Univ, Sch Biotechnol, Dublin, Ireland. [O'Neill, Eoghan] Connolly Hosp, Royal Coll Surg Ireland, Dept Clin Microbiol, Dublin, Ireland. [Clair, Geremy C.; Adkins, Joshua N.] Pacific Northwest Natl Lab, Biol Sci Div, Richland, WA USA. RP O'Gara, JP (reprint author), Natl Univ Ireland, Dept Microbiol, Galway, Ireland. EM jamesp.ogara@nuigalway.ie FU Irish Health Research Board [HRA_POR/2012/51]; University of Liverpool; United Kingdom Medical Research Council; NIH National Institute of General Medical Sciences [GM103493, GM094623] FX This work was supported by the Irish Health Research Board (HRA_POR/2012/51) (to J. P. O.), the University of Liverpool (pump priming award to E. M. W.), and the United Kingdom Medical Research Council (to A. K.). Contributions by J. N. A. and J. C. C. were supported by the NIH National Institute of General Medical Sciences (GM103493 and GM094623). NR 31 TC 1 Z9 1 U1 0 U2 0 PU OXFORD UNIV PRESS INC PI CARY PA JOURNALS DEPT, 2001 EVANS RD, CARY, NC 27513 USA SN 0022-1899 EI 1537-6613 J9 J INFECT DIS JI J. Infect. Dis. PD JAN 1 PY 2017 VL 215 IS 1 BP 80 EP 87 DI 10.1093/infdis/jiw461 PG 8 WC Immunology; Infectious Diseases; Microbiology SC Immunology; Infectious Diseases; Microbiology GA EP2HH UT WOS:000397203500014 PM 28077586 ER PT J AU Ngai, JH Ahmadi-Majlan, K Moghadam, J Chrysler, M Kumah, D Walker, FJ Ahn, CH Droubay, T Du, Y Chambers, SA Bowden, M Shen, X Su, D AF Ngai, J. H. Ahmadi-Majlan, K. Moghadam, J. Chrysler, M. Kumah, D. Walker, F. J. Ahn, C. H. Droubay, T. Du, Y. Chambers, S. A. Bowden, M. Shen, X. Su, D. TI Electrically coupling complex oxides to semiconductors: A route to novel material functionalities SO JOURNAL OF MATERIALS RESEARCH LA English DT Article ID PRECISE DETERMINATION; CRYSTALLINE OXIDES; THIN-FILMS; SILICON; DEVICES; BATIO3; TRANSISTORS; PHYSICS; SRTIO3; SI AB Complex oxides and semiconductors exhibit distinct yet complementary properties owing to their respective ionic and covalent natures. By electrically coupling complex oxides to traditional semiconductors within epitaxial heterostructures, enhanced or novel functionalities beyond those of the constituent materials can potentially be realized. Essential to electrically coupling complex oxides to semiconductors is control of the physical structure of the epitaxially grown oxide, as well as the electronic structure of the interface. Here we discuss how composition of the perovskite A-and B-site cations can be manipulated to control the physical and electronic structure of semiconductor-complex oxide heterostructures. Two prototypical heterostructures, Ba1-xSrxTiO3/Ge and SrZrxTi1-xO3/Ge, will be discussed. In the case of Ba1-xSrxTiO3/Ge, we discuss how strain can be engineered through A-site composition to enable the re-orientable ferroelectric polarization of the former to be coupled to carriers in the semiconductor. In the case of SrZrxTi1-xO3/Ge we discuss how B-site composition can be exploited to control the band offset at the interface. Analogous to heterojunctions between compound semiconducting materials, control of band offsets, i.e., band-gap engineering, provides a pathway to electrically couple complex oxides to semiconductors to realize a host of functionalities. C1 [Ngai, J. H.; Ahmadi-Majlan, K.; Moghadam, J.; Chrysler, M.] Univ Texas Arlington, Dept Phys, Arlington, TX 76019 USA. [Kumah, D.; Walker, F. J.; Ahn, C. H.] Yale Univ, Dept Appl Phys, New Haven, CT 06511 USA. [Kumah, D.; Walker, F. J.; Ahn, C. H.] Yale Univ, Ctr Res Interface Struct & Phenomena, New Haven, CT 06511 USA. [Droubay, T.; Du, Y.; Chambers, S. A.] Pacific Northwest Natl Lab, Div Phys Sci, Richland, WA 99352 USA. [Bowden, M.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Shen, X.; Su, D.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Ngai, JH (reprint author), Univ Texas Arlington, Dept Phys, Arlington, TX 76019 USA. EM jngai@uta.edu RI Kumah, Divine/A-7031-2011 OI Kumah, Divine/0000-0003-0715-1285 FU University of Texas at Arlington; National Science Foundation (NSF) [DMR-1508530]; NSF [DMR-1309868]; U.S. Department of Energy, Office of Basic Energy Sciences [DEAC02-98CH10886]; U.S. Department of Energy, Office of Science, Division of Materials Sciences and Engineering [10122]; Department of Energy's Office of Biological and Environmental Research; Pacific Northwest National Laboratory FX This work was supported by the University of Texas at Arlington and the National Science Foundation (NSF) under DMR-1508530. The work performed at Yale University was supported by the NSF under DMR-1309868. The work performed at Brookhaven National Laboratory was supported by U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DEAC02-98CH10886. The work performed at Pacific Northwest National Laboratory was supported by the U.S. Department of Energy, Office of Science, Division of Materials Sciences and Engineering under Award 10122, and was carried out in the Environmental Molecular Sciences Laboratory, a national science user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. NR 42 TC 0 Z9 0 U1 2 U2 2 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0884-2914 EI 2044-5326 J9 J MATER RES JI J. Mater. Res. PD JAN PY 2017 VL 32 IS 2 BP 249 EP 259 DI 10.1557/jmr.2016.496 PG 11 WC Materials Science, Multidisciplinary SC Materials Science GA EP6DB UT WOS:000397467200001 ER PT J AU Palchoudhury, S Zhou, ZY Ramasamy, K Okirie, F Prevelige, PE Gupta, A AF Palchoudhury, Soubantika Zhou, Ziyou Ramasamy, Karthik Okirie, Franklin Prevelige, Peter E. Gupta, Arunava TI Self-assembly of P22 protein cages with polyamidoamine dendrimer and inorganic nanoparticles SO JOURNAL OF MATERIALS RESEARCH LA English DT Article ID VIRUS-LIKE PARTICLES; IRON-OXIDE NANOPARTICLES; COAT PROTEIN; COFE2O4 NANOCRYSTALS; GROWTH; FUNCTIONALIZATION; NANOSTRUCTURES; MATURATION; STABILITY; MECHANISM AB Protein cage based nanoarchitectures hold great potential in the fields of energy, catalysis, and bio-applications owing to their ability to tune material's properties in a benign biomimetic approach. We demonstrate the self-assembly of bacteriophage P22 using inorganic nanoparticles and dendrimers for the first time. Inorganic nanoparticles (iron oxide, CoFe2O4, and Au) and polyamidoamine serve as model systems for rigid and soft linker materials, respectively, to induce P22 assembly via electrostatic interaction. We observed distinctly different packing of P22 using nanoparticles as compared to the polyamidoamine polymer. Notably, the ratio of nanoparticle: P22 and ligand packing on the nanoparticle surface are dominant controls for this assembly. The best results are obtained at 6.5: 1 nanoparticle: P22 number ratio in the presence of 50 mM NaCl, pH = 6. In contrast, dense area assembly of P22 is observed at 8: 1 polyamidoamine: P22 number ratio with 1 M NaCl (pH; 7.5) for the dendrimer. C1 [Palchoudhury, Soubantika] Univ Tennessee, Dept Civil & Chem Engn, Chattanooga, TN 37403 USA. [Zhou, Ziyou; Gupta, Arunava] Univ Alabama, Ctr Mat Informat Technol, Tuscaloosa, AL 35487 USA. [Ramasamy, Karthik] Ctr Integrated Nanotechnol, Los Alamos Natl Lab, Albuquerque, NM 87185 USA. [Okirie, Franklin; Gupta, Arunava] Univ Alabama, Dept Chem & Biol Engn, Tuscaloosa, AL 35487 USA. [Prevelige, Peter E.] Univ Alabama Birmingham, Dept Microbiol, Birmingham, AL 35294 USA. RP Palchoudhury, S (reprint author), Univ Tennessee, Dept Civil & Chem Engn, Chattanooga, TN 37403 USA.; Gupta, A (reprint author), Univ Alabama, Ctr Mat Informat Technol, Tuscaloosa, AL 35487 USA.; Ramasamy, K (reprint author), Ctr Integrated Nanotechnol, Los Alamos Natl Lab, Albuquerque, NM 87185 USA.; Gupta, A (reprint author), Univ Alabama, Dept Chem & Biol Engn, Tuscaloosa, AL 35487 USA.; Prevelige, PE (reprint author), Univ Alabama Birmingham, Dept Microbiol, Birmingham, AL 35294 USA. EM soubantika-palchoudhury@utc.edu; kramasamy@lanl.gov; prevelig@uab.edu; agupta@mint.ua.edu FU US DOE, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-FG02-08ER46537] FX This work was supported by the US DOE, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering Award DE-FG02-08ER46537. The authors acknowledge UA-MINT Center and thank CAF for use of TEM. The authors also acknowledge Dr. Yuping Bao for use of DLS. SP thanks UT Chattanooga for support. NR 31 TC 0 Z9 0 U1 0 U2 0 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0884-2914 EI 2044-5326 J9 J MATER RES JI J. Mater. Res. PD JAN PY 2017 VL 32 IS 2 BP 465 EP 472 DI 10.1557/jmr.2016.439 PG 8 WC Materials Science, Multidisciplinary SC Materials Science GA EP6DB UT WOS:000397467200020 ER PT J AU Ozdemir, TE Akdogan, EK Savkliyildiz, I Bicer, H Ornek, M Zhong, Z Tsakalakos, T AF Ozdemir, Tevfik E. Akdogan, Enver Koray Savkliyildiz, Ilyas Bicer, Hulya Ornek, Metin Zhong, Zhong Tsakalakos, Thomas TI Electric field effect on chemical and phase equilibria in nano-TiB2-TiO2-TiBO3 system at < 650 degrees C: an in situ time-resolved energy dispersive x-ray diffraction study with an ultrahigh energy synchrotron probe SO JOURNAL OF MATERIALS RESEARCH LA English DT Article ID TITANIUM DIBORIDE; MECHANICAL-PROPERTIES; PLASTIC-DEFORMATION; OXYGEN VACANCIES; TIB2; OXIDATION; TEMPERATURE; COMPOSITES; CERAMICS; DENSIFICATION AB Nano-TiB2 powder of 58 nm size with TiO2 and TiBO3 as secondary phases was heated with 20 degrees C to,650 degrees C in argon while applying an electric field. The powder became conductive at 520 and 305 degrees C (T-onset) for 16 and 40 V/cm, respectively, at which point current bursts of 4.5 and 10.0 A (peak value) were observed. Current bursts were accompanied by >1% TiB2 unit cell expansion, exceeding zero field thermally induced expansion. The current bursts also induced nonisothermal reaction between TiB2 and TiO2, yielding TiBO3 that is absent with no field. Increase from 16 to 40 V/cm shifts the TiB2 -> TiBO3 reaction forward, decreases Tonset but increases reaction rate. Analysis using Van't Hoff relation, including electrochemical effects, precluded possibility of appreciable Joule heating, which was supported with adiabatic internal temperature calculations. The observed low temperature oxidation of TiB2 to TiBO3 that is electrochemically driven and is mediated by the TiO2 solid electrolyte. C1 [Ozdemir, Tevfik E.; Akdogan, Enver Koray; Ornek, Metin; Tsakalakos, Thomas] Rutgers State Univ, Dept Mat Sci & Engn, Piscataway, NJ 08854 USA. [Savkliyildiz, Ilyas] Selcuk Univ, Fac Engn, Met & Mat Engn Dept, TR-42075 Konya, Turkey. [Bicer, Hulya] Dulumpinar Univ, Dept Mat Sci & Engn, Fac Engn, TR-43100 Kutahya, Turkey. [Zhong, Zhong] Brookhaven Natl Lab, Natl Synchrotron Light Source 1, Upton, NY 11973 USA. RP Akdogan, EK (reprint author), Rutgers State Univ, Dept Mat Sci & Engn, Piscataway, NJ 08854 USA. EM eka@rci.rutgers.edu FU Office of Naval Research (ONR) [N00014-10-1-042]; U.S. Department of Energy, Division of Material Sciences [DE-AC02-76CH00016]; U.S. Department of Energy, Division of Chemical Sciences [DE-AC02-76CH00016] FX The authors wish to express their gratitude for the financial support provided by the Office of Naval Research (ONR) under Contract No. N00014-10-1-042. The authors wish to thank Dr. Lawrence Kabacoff of the ONR for his valuable technical feedback and support to this project. E.K.A. thanks Dr. L. Fabris various technical discussions. This research was carried out in part at the National Synchrotron Light Source at Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Division of Material Sciences and Division of Chemical Sciences, under Contract No. DE-AC02-76CH00016. NR 64 TC 0 Z9 0 U1 1 U2 1 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0884-2914 EI 2044-5326 J9 J MATER RES JI J. Mater. Res. PD JAN PY 2017 VL 32 IS 2 BP 482 EP 494 DI 10.1557/jmr.2016.466 PG 13 WC Materials Science, Multidisciplinary SC Materials Science GA EP6DB UT WOS:000397467200022 ER PT J AU Wang, YG Neureuther, AR Naulleau, PP AF Wang, Yow-Gwo Neureuther, Andrew R. Naulleau, Patrick P. TI Impact of noise sources and optical design on defect detection sensitivity in extreme ultraviolet actinic pattern inspection tool SO JOURNAL OF MICRO-NANOLITHOGRAPHY MEMS AND MOEMS LA English DT Article DE extreme ultraviolet actinic pattern inspection; extreme ultraviolet mask pattern defect; extreme ultraviolet lithography; optical design; signal-to-noise ratio AB We discuss the impact of various noise sources and the optical design in bright field extreme ultraviolet (EUV) actinic inspection of mask features for defects in the patterned absorber. It is shown that an optimum pixel size is needed to maximize the defect signal-to-noise ratio (SNR) to balance the trade-off in increasing signal strength with shot noise from defect signal and the background pattern intensity (mask layout image) and speckle noise from the mask blank roughness. Moreover, we consider defocus showing that the EUV mask phase effect has an asymmetric impact on pattern defect SNR's through-focus behavior. The impact of defocus limits inspection performance based on defect SNR. Using critical defect sizes in a case study, we show the defect SNR performance of the limiting case and discuss the possibility of utilizing a nominal defocus in the inspection system to leverage the phase effect of EUV mask absorber to improve the defect SNR. A 50% improvement in defect SNR is shown to be possible by introducing a -50 nm nominal defocus into the bright field inspection system. (C) 2017 Society of Photo-Optical Instrumentation Engineers (SPIE) C1 [Wang, Yow-Gwo; Neureuther, Andrew R.] Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA. [Wang, Yow-Gwo; Neureuther, Andrew R.; Naulleau, Patrick P.] Ctr Xray Opt, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Wang, YG (reprint author), Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA.; Wang, YG (reprint author), Ctr Xray Opt, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM henrywyg@berkeley.edu FU C-DEN (Center for Design Enable Nanofabrication); Office of Science, of the U.S. Department of Energy [DE-AC02-05CH11231] FX The authors would like to thank Dr. Tom Pistor for his help on this paper. This research is sponsored by C-DEN (Center for Design Enable Nanofabrication). Member companies ARM, ASML, Cadence, Carl Zeiss Group, Intel, KLA-Tencor, Mentor Graphics, and Qualcomm. This work was performed in part at Lawrence Berkeley National Laboratory, which is operated under the auspices of the director, Office of Science, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 5 TC 0 Z9 0 U1 0 U2 0 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 1932-5150 EI 1932-5134 J9 J MICRO-NANOLITH MEM JI J. Micro-Nanolithogr. MEMS MOEMS PD JAN PY 2017 VL 16 IS 1 AR 013504 DI 10.1117/1.JMM.16.1.013504 PG 6 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Optics SC Engineering; Science & Technology - Other Topics; Materials Science; Optics GA EP0IK UT WOS:000397070400005 ER PT J AU Anderson, BE Pieczonka, L Remillieux, MC Ulrich, TJ Le Bas, PY AF Anderson, Brian E. Pieczonka, Lukasz Remillieux, Marcel C. Ulrich, Timothy J. Le Bas, Pierre-Yves TI Stress corrosion crack depth investigation using the time reversed elastic nonlinearity diagnostic SO JOURNAL OF THE ACOUSTICAL SOCIETY OF AMERICA LA English DT Article AB Evidence of the ability to probe depth information of stress corrosion cracking (SCC) are presented using the time reversed elastic nonlinearity diagnostic (TREND). Depth estimation of SCC is important to determine when a stainless steel canister has been breached. TREND is a method to focus elastic energy to a point in space in order to probe that point for damage and its' depth penetration is used here to study depth information about SCC. High frequencies are used to probe near the surface, while low frequencies are used to probe deeper into a stainless steel section of a cylinder. (C) 2017 Acoustical Society of America C1 [Anderson, Brian E.] Brigham Young Univ, Dept Phys & Astron, Acoust Res Grp, Provo, UT 84602 USA. [Pieczonka, Lukasz] AGH Univ Sci & Technol, Dept Robot & Mechatron, PL-30059 Krakow, Poland. [Remillieux, Marcel C.; Ulrich, Timothy J.; Le Bas, Pierre-Yves] Los Alamos Natl Lab, Geophys Grp EES 17, MS D446, Los Alamos, NM 87545 USA. RP Anderson, BE (reprint author), Brigham Young Univ, Dept Phys & Astron, Acoust Res Grp, Provo, UT 84602 USA. EM bea@byu.edu; lukasz.pieczonka@agh.edu.pl; mcr1@lanl.gov; tju@lanl.gov; pylb@lanl.gov FU U.S. Department of Energy, Fuel Cycle R&D, Used Fuel Disposition (Storage) Campaign; Polish National Science Center [2015/19/D/ST8/01905] FX This work was funded by the U.S. Department of Energy, Fuel Cycle R&D, Used Fuel Disposition (Storage) Campaign and by the Polish National Science Center under the Grant No. 2015/19/D/ST8/01905. Significant portions of this work were conducted while B.E.A. was employed at Los Alamos National Laboratory. NR 13 TC 0 Z9 0 U1 0 U2 0 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 2017 VL 141 IS 1 BP EL76 EP EL81 DI 10.1121/1.4974760 PG 6 WC Acoustics; Audiology & Speech-Language Pathology SC Acoustics; Audiology & Speech-Language Pathology GA EM4UP UT WOS:000395308700014 PM 28147606 ER PT J AU Polyzos, AA McMurray, CT AF Polyzos, Aris A. McMurray, Cynthia T. TI The chicken or the egg: mitochondrial dysfunction as a cause or consequence of toxicity in Huntington's disease SO MECHANISMS OF AGEING AND DEVELOPMENT LA English DT Article DE Neurodegenerative disease; Mitochondria; Metabolism; Electron transport chain; Huntington's disease ID TRINUCLEOTIDE REPEAT INSTABILITY; INDUCED PERMEABILITY TRANSITION; EXPRESSING MUTANT HUNTINGTIN; CELL-CELL INTERACTIONS; COMPLEX-II DEFECTS; KNOCK-IN MOUSE; TRANSGENIC MICE; 3-NITROPROPIONIC ACID; ENERGY-METABOLISM; STRIATAL CELLS AB Mitochondrial dysfunction and ensuing oxidative damage is typically thought to be a primary cause of Huntington's disease, Alzheimer's disease, and Parkinson disease. There is little doubt that mitochondria (MT) become defective as neurons die, yet whether MT defects are the primary cause or a detrimental consequence of toxicity remains unanswered. Oxygen consumption rate (OCR) and glycolysis provide sensitive and informative measures of the functional status MT and the cells metabolic regulation, yet these measures differ depending on the sample source; species, tissue type, age at measurement, and whether MT are measured in purified form or in a cell. The effects of these various parameters are difficult to quantify and not fully understood, but clearly have an impact on interpreting the bioenergetics of MT or their failure in disease states. A major goal of the review is to discuss issues and coalesce detailed information into a reference table to help in assessing mitochondrial dysfunction as a cause or consequence of Huntington's disease. Published by Elsevier Ireland Ltd. C1 [Polyzos, Aris A.; McMurray, Cynthia T.] Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP McMurray, CT (reprint author), Lawrence Berkeley Natl Lab, Mol Biophys & Integrated Bioimaging Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM aapolyzos@lbl.gov; ctmcmurray@lbl.gov FU National Institutes of Health [NS060115, CA092584] FX This work was supported by National Institutes of Health grants NS060115 (to CTM), and CA092584 (to CTM). NR 122 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER IRELAND LTD PI CLARE PA ELSEVIER HOUSE, BROOKVALE PLAZA, EAST PARK SHANNON, CO, CLARE, 00000, IRELAND SN 0047-6374 J9 MECH AGEING DEV JI Mech. Ageing Dev. PD JAN PY 2017 VL 161 SI SI BP 181 EP 197 DI 10.1016/j.mad.2016.09.003 PN A PG 17 WC Cell Biology; Geriatrics & Gerontology SC Cell Biology; Geriatrics & Gerontology GA EP0JQ UT WOS:000397074000017 PM 27634555 ER PT J AU Walker, LR Tfaily, MM Shaw, JB Hess, NJ Pasa-Tolic, L Koppenaal, DW AF Walker, Lawrence R. Tfaily, Malak M. Shaw, Jared B. Hess, Nancy J. Pasa-Tolic, Ljiljana Koppenaal, David W. TI Unambiguous identification and discovery of bacterial siderophores by direct injection 21 Tesla Fourier transform ion cyclotron resonance mass spectrometry SO METALLOMICS LA English DT Article ID PLANT-GROWTH; MYCOBACTERIUM-TUBERCULOSIS; HYDROXAMATE SIDEROPHORES; MARINE BACTERIUM; IRON; SUITE; STREPTOMYCES; EXPRESSION; ROLES; OCEAN AB Under iron-limiting conditions, bacteria produce low molecular mass Fe(III) binding molecules known as siderophores to sequester the Fe(III), along with other elements, increasing their bioavailability. Siderophores are thought to influence iron cycling and biogeochemistry in both marine and terrestrial ecosystems and hence the need for rapid, confident characterization of these compounds has increased. In this study, the type of siderophores produced by two marine bacterial species, Synechococcus sp. PCC 7002 and Vibrio cyclitrophicus 1F53, were characterized by use of a newly developed 21 T Fourier Transform Ion Cyclotron Resonance Mass Spectrometer (FTICR MS) with direct injection electrospray ionization. This technique allowed for the rapid detection of synechobactins from Synechococcus sp. PCC 7002 as well as amphibactins from Vibrio cyclitrophicus 1F53 based on high mass accuracy and resolution allowing for observation of specific Fe isotopes and isotopic fine structure enabling highly confident identification of these siderophores. When combined with molecular network analysis two new amphibactins were discovered and verified by tandem MS. These results show that high-field FTICR MS is a powerful technique that will greatly improve the ability to rapidly identify and discover metal binding species in the environment. C1 [Walker, Lawrence R.; Tfaily, Malak M.; Shaw, Jared B.; Hess, Nancy J.; Pasa-Tolic, Ljiljana; Koppenaal, David W.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. RP Pasa-Tolic, L; Koppenaal, DW (reprint author), Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. EM Ljiljana.PasaTolic@pnnl.gov; David.koppenaal@pnnl.gov OI TFAILY, MALAK/0000-0002-3036-2833 FU Office of Biological and Environmental Research (BER) FX We thank Drs David Wunschel of PNNL and Craig McLean and Rene Boiteau of Woods Hole Oceanographic Institute for providing us with siderophore samples. The vibrio strain sample originates form the collection of Martin Polz at the Massachusetts Institute of Technology. This research was performed at EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research (BER) and located at Pacific Northwest National Laboratory, using EMSL intramural capability development funds. NR 40 TC 0 Z9 0 U1 2 U2 2 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1756-5901 EI 1756-591X J9 METALLOMICS JI Metallomics PY 2017 VL 9 IS 1 BP 82 EP 92 DI 10.1039/c6mt00201c PG 11 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EL9NY UT WOS:000394948300007 PM 27905613 ER PT J AU Chen, Y Lai, B Zhang, ZJ Cohen, SM AF Chen, Yao Lai, Barry Zhang, Zhenjie Cohen, Seth M. TI The effect of metalloprotein inhibitors on cellular metal ion content and distribution SO METALLOMICS LA English DT Article ID RAY-FLUORESCENCE MICROSCOPY; METALLOENZYME INHIBITORS; ANTICANCER AGENTS; OXIDATIVE STRESS; HUMAN-DISEASE; CANCER-CELLS; HOMEOSTASIS; COPPER; SELECTIVITY; TOPOGRAPHY AB With metalloproteins garnering increased interest as therapeutic targets, designing target-specific metalloprotein inhibitors (MPi) is of substantial importance. However, in many respects, the development and evaluation of MPi lags behind that of conventional small molecule therapeutics. Core concerns around MPi, such as target selectivity and potential disruption of metal ion homeostasis linger. Herein, we used a suite of analytical methods, including energy-dispersive X-ray spectroscopy (EDX), inductively coupled plasma atomic emission spectroscopy (ICP-OES), and synchrotron X-ray fluorescence microscopy (SXRF) to investigate the effect of several MPi on cellular metal ion distribution and homeostasis. The results reveal that at therapeutically relevant concentrations, the tested MPi have no significant effects on cellular metal ion content or distribution. In addition, the affinity of the metal-binding pharmacophore (MBP) utilized by the MPi does not have a substantial influence on the effect of the MPi on cellular metal distribution. These studies provide an important, original data set indicating that metal ion homeostasis is not notably perturbed by MPi, which should encourage the development of and aid in designing new MPi, guide MBP selection, and clarify the effect of MPi on the 'metallome'. C1 [Chen, Yao; Zhang, Zhenjie] Nankai Univ, State Key Lab Med Chem Biol, Tianjin 300350, Peoples R China. [Chen, Yao; Zhang, Zhenjie; Cohen, Seth M.] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA. [Lai, Barry] Argonne Natl Lab, X Ray Sci Div Adv Photon Source, Argonne, IL 60439 USA. RP Chen, Y (reprint author), Nankai Univ, State Key Lab Med Chem Biol, Tianjin 300350, Peoples R China.; Chen, Y; Cohen, SM (reprint author), Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA. EM chenyao@nankai.edu.cn; scohen@ucsd.edu FU National Institutes of Health [R01 GM098435]; DOE Office of Science [DE-AC02-06CH11357] FX This study was funded by a grant from the National Institutes of Health (R01 GM098435). 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. We greatly appreciate the valuable suggestions offered by Prof. Christoph J. Fahrni (Georgia Tech). NR 39 TC 0 Z9 0 U1 0 U2 0 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1756-5901 EI 1756-591X J9 METALLOMICS JI Metallomics PY 2017 VL 9 IS 3 BP 250 EP 257 DI 10.1039/c6mt00267f PG 8 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EP5SI UT WOS:000397438600005 PM 28168254 ER PT J AU Flaud, JM Blake, TA Lafferty, WJ AF Flaud, J. -M. Blake, T. A. Lafferty, W. J. TI First high-resolution analysis of the (1), (3) and (1) + (3) bands of sulphur dioxide (SO2)-S-33-O-16 SO MOLECULAR PHYSICS LA English DT Article DE High-resolution infrared; 33S16O2 sulphur dioxide; molecular parameters ID ROTATIONAL SPECTRUM; SULFUR-DIOXIDE; LINE-INTENSITIES; SO2; BANDS; (SO2)-S-32-O-18; SPECTROSCOPY; REANALYSIS; STATES AB HighlightsHigh-resolution spectra of (SO2)-S-33-O-16 have been recorded for the first time in the 8 and 4 mu m spectral regions.The (1), (3) and (1) + (3) bands of the (SO2)-S-33-O-16 have been analysed up to very high quantum numbers.Accurate ro-vibrational upper states constants have been determined. ABSTRACTFourier transform spectra of sulphur dioxide (SO2)-S-33-O-16 have been recorded in the 8.0 and 4.0 mu m spectral regions at a resolution of 0.0015 cm(-1) using a Bruker IFS 125HR spectrometer leading to the observation of the (1), (3) and (1) + (3) vibrational bands of the (SO2)-S-33-O-16 molecule. The corresponding upper state ro-vibrational levels were fit using a Hamiltonian matrix taking into account a Coriolis K-a = 3 resonance between the ro-vibrational levels of the 1(1) and 3(1) vibrational states and a Watson-type Hamiltonian for the ro-vibrational levels of the 1(1) 3(1) vibrational state. In this way it was possible to reproduce the upper state ro-vibrational levels to within the experimental uncertainty; i.e. approximate to 0.20 x 10(-3) cm(-1). Very accurate rotational and centrifugal distortion constants were derived from the fit together with the following band centres: (0) ((1)) = 1147.979535(60) cm(-1), (0) ((3)) = 1353.335912(60) cm(-1) and (0) ((1) + (3)) = 2487.493732(30) cm(-1). [GRAPHICS] C1 [Flaud, J. -M.] Univ Paris Est Creteil, UMR CNRS, Inst Pierre Simon Laplace, LISA, Creteil, France. [Flaud, J. -M.] Univ Paris Diderot, UMR CNRS, Inst Pierre Simon Laplace, LISA, Creteil, France. [Blake, T. A.] Pacific Northwest Natl Lab, Richland, WA USA. [Lafferty, W. J.] NIST, Sensor Sci Div, Gaithersburg, MD 20899 USA. RP Flaud, JM (reprint author), Univ Paris Est Creteil, UMR CNRS, Inst Pierre Simon Laplace, LISA, Creteil, France.; Flaud, JM (reprint author), Univ Paris Diderot, UMR CNRS, Inst Pierre Simon Laplace, LISA, Creteil, France. EM jean-marie.flaud@lisa.u-pec.fr FU PNNL's Laboratory Directed Research and Development Program FX PNNL's Laboratory Directed Research and Development Program. NR 23 TC 0 Z9 0 U1 0 U2 0 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 0026-8976 EI 1362-3028 J9 MOL PHYS JI Mol. Phys. PY 2017 VL 115 IS 4 BP 447 EP 453 DI 10.1080/00268976.2016.1269966 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EM1IG UT WOS:000395070700007 ER PT J AU Liu, C Liu, J Yao, YX Wang, CZ Ho, KM AF Liu, C. Liu, J. Yao, Y. X. Wang, C. Z. Ho, K. M. TI Sum-rule corrections: a route to error cancellations in correlation matrix renormalisation theory SO MOLECULAR PHYSICS LA English DT Article DE Correlation matrix renormalisation; sum rule; Gutzwiller approximation ID MEAN-FIELD THEORY; ELECTRONIC-STRUCTURE; SYSTEMS AB We recently proposed the correlation matrix renormalisation (CMR) theory to efficiently and accurately calculate ground state total energy of molecular systems, based on the Gutzwiller variational wavefunction (GWF) to treat the electronic correlation effects. To help reduce numerical complications and better adapt the CMR to infinite lattice systems, we need to further refine the way to minimise the error originated from the approximations in the theory. This conference proceeding reports our recent progress on this key issue, namely, we obtained a simple analytical functional form for the one-electron renormalisation factors, and introduced a novel sum-rule correction for a more accurate description of the intersite electron correlations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method. C1 [Liu, C.; Liu, J.; Yao, Y. X.; Wang, C. Z.; Ho, K. M.] US DOE, Ames Lab, Ames, IA 50011 USA. [Liu, C.; Liu, J.; Yao, Y. X.; Wang, C. Z.; Ho, K. M.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. RP Yao, YX (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA.; Yao, YX (reprint author), Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. EM ykent@iastate.edu FU U.S. Department of Energy [DE-AC02-07CH11358] FX U.S. Department of Energy [contract number DE-AC02-07CH11358]. NR 35 TC 0 Z9 0 U1 1 U2 1 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 0026-8976 EI 1362-3028 J9 MOL PHYS JI Mol. Phys. PY 2017 VL 115 IS 5 SI SI BP 667 EP 673 DI 10.1080/00268976.2017.1278800 PG 7 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EN0IQ UT WOS:000395693900016 ER PT J AU Li, J Foster, ME Sohlberg, K AF Li, Jie Foster, Michael E. Sohlberg, Karl TI Density-functional based tight-binding for the study of CO2/MOF interactions: the case of Zn(ADC)center dot DMSO SO MOLECULAR SIMULATION LA English DT Article DE Density functional based tight binding; metal-organic framework; surface; adsorption; modelling; isotherm ID METAL-ORGANIC FRAMEWORKS; BIOLOGICAL APPLICATIONS; WATER-ADSORPTION; CO2 ADSORPTION; CUBTC MOF; ENERGY; SITES; PARAMETRIZATION; SEPARATION; MOLECULES AB The adsorption of CO2 on the metal-organic framework, Zn(ADC)DMSO, is studied using density functional-based tight-binding calculations with empirical dispersion correction (DFTB-D). Validation calculations predict bulk structure parameters that are consistent with published X-ray structure data for the material. The method is further validated by showing that DFTB-D predicts surface structures and CO2 binding energies in good agreement with the results of DFT/PW91-D calculations for both Zn(ADC)DMSO and Cu(BTC)3H(2)O. A corrugated 100 surface of Zn(ADC)DMSO is proposed that avoids cleaving through any aromatic rings to form the slab when studying the surface adsorption of CO2. DFTB-D calculations of CO2/surface interactions are combined with an enhanced Langmuir-type adsorption model to investigate the adsorption efficiency of CO2 on the Zn(ADC)DMSO surface. The dependence of this adsorption on particle size and shape, and its sensitivity to errors in the predicted binding energy on the order of the anticipated accuracy of the calculated binding energies are discussed. By comparison to DFT/PW91-D calculations, we conclude that DFTB-D is a cost-effective and reliable tool to predict adsorption behaviour for MOFs of this type. Finally, it is found that for this newly synthesised ZnADC MOF to attain a specific CO2 adsorption capacity comparable to that of conventional porous MOFs, its particle size must be decreased to the nanometer level. C1 [Li, Jie; Sohlberg, Karl] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Foster, Michael E.] Sandia Natl Labs, Livermore, CA USA. [Sohlberg, Karl] Drexel Univ, Dept Chem, Philadelphia, PA 19104 USA. RP Sohlberg, K (reprint author), Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA.; Sohlberg, K (reprint author), Drexel Univ, Dept Chem, Philadelphia, PA 19104 USA. EM kws24@drexel.edu FU Drexel Chemistry; Shanghai Advanced Research Institute (SARI) FX This work was funded in part by a collaborative agreement between Drexel Chemistry and the Shanghai Advanced Research Institute (SARI). NR 36 TC 0 Z9 0 U1 1 U2 1 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 2017 VL 43 IS 5-6 BP 428 EP 438 DI 10.1080/08927022.2016.1277024 PG 11 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EM2EY UT WOS:000395130400011 ER PT J AU Pomraning, KR Bredeweg, EL Baker, SE AF Pomraning, Kyle R. Bredeweg, Erin L. Baker, Scott E. TI Regulation of Nitrogen Metabolism by GATA Zinc Finger Transcription Factors in Yarrowia lipolytica SO MSPHERE LA English DT Article DE biotechnology; carbon metabolism; lipid synthesis; metabolic regulation; nitrogen metabolism; yeasts; Yarrowia lipolytica; nitrogen catabolite repression; carbon catabolite repression; zinc finger; transcription factor; GATA transcription factor; GATA; nitrogen; gene regulation; oleaginous yeast; lipid metabolism ID YEAST SACCHAROMYCES-CEREVISIAE; DNA-BINDING PROTEIN; CATABOLITE REPRESSION; LIPID-ACCUMULATION; ASPERGILLUS-NIDULANS; NEUROSPORA-CRASSA; SIDEROPHORE BIOSYNTHESIS; MUCOR-CIRCINELLOIDES; NUCLEAR-LOCALIZATION; GENE ACTIVATION AB Fungi accumulate lipids in a manner dependent on the quantity and quality of the nitrogen source on which they are growing. In the oleaginous yeast Yarrowia lipolytica, growth on a complex source of nitrogen enables rapid growth and limited accumulation of neutral lipids, while growth on a simple nitrogen source promotes lipid accumulation in large lipid droplets. Here we examined the roles of nitrogen catabolite repression and its regulation by GATA zinc finger transcription factors on lipid metabolism in Y. lipolytica. Deletion of the GATA transcription factor genes gzf3 and gzf2 resulted in nitrogen source-specific growth defects and greater accumulation of lipids when the cells were growing on a simple nitrogen source. Deletion of gzf1, which is most similar to activators of genes repressed by nitrogen catabolite repression in filamentous ascomycetes, did not affect growth on the nitrogen sources tested. We examined gene expression of wild-type and GATA transcription factor mutants on simple and complex nitrogen sources and found that expression of enzymes involved in malate metabolism, beta-oxidation, and ammonia utilization are strongly upregulated on a simple nitrogen source. Deletion of gzf3 results in overexpression of genes with GATAA sites in their promoters, suggesting that it acts as a repressor, while gzf2 is required for expression of ammonia utilization genes but does not grossly affect the transcription level of genes predicted to be controlled by nitrogen catabolite repression. Both GATA transcription factor mutants exhibit decreased expression of genes controlled by carbon catabolite repression via the repressor mig1, including genes for beta-oxidation, highlighting the complex interplay between regulation of carbon, nitrogen, and lipid metabolism. IMPORTANCE Nitrogen source is commonly used to control lipid production in industrial fungi. Here we identified regulators of nitrogen catabolite repression in the oleaginous yeast Y. lipolytica to determine how the nitrogen source regulates lipid metabolism. We show that disruption of both activators and repressors of nitrogen catabolite repression leads to increased lipid accumulation via activation of carbon catabolite repression through an as yet uncharacterized method. C1 [Pomraning, Kyle R.] Pacific Northwest Natl Lab, Energy & Environm Directorate, Richland, WA USA. [Bredeweg, Erin L.; Baker, Scott E.] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. RP Baker, SE (reprint author), Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. EM scott.baker@pnnl.gov FU U.S. Department of Energy (DOE), Office of Science, Office of Biological and Environmental Research (OBER), Genomic Science Program [DE-SC0008744]; William Wiley postdoctoral fellowship; U.S. DOE OBER; DOE [DE-AC05-76RLO 1830] FX This study is based upon work supported by the U.S. Department of Energy (DOE), Office of Science, Office of Biological and Environmental Research (OBER), Genomic Science Program, under award DE-SC0008744. Support was also provided by a William Wiley postdoctoral fellowship. Part of this research was performed at the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the U.S. DOE OBER and located at Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated by Battelle for the DOE under contract DE-AC05-76RLO 1830. NR 76 TC 0 Z9 0 U1 3 U2 3 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 2379-5042 J9 MSPHERE JI mSphere PD JAN PY 2017 VL 2 IS 1 AR e00038-17 DI 10.1128/mSphere.00038-17 PG 19 WC Microbiology SC Microbiology GA EL3WL UT WOS:000394549900009 ER PT J AU Tsoulos, TV Han, L Weir, J Xin, HL Fabris, L AF Tsoulos, T. V. Han, L. Weir, J. Xin, H. L. Fabris, L. TI A closer look at the physical and optical properties of gold nanostars: an experimental and computational study SO NANOSCALE LA English DT Article ID EXTINCTION COEFFICIENT; WULFF CONSTRUCTIONS; NANOPARTICLES; RELAXATION; EVOLUTION; NANORODS; GROWTH; SHAPES AB A combined experimental and computational study was carried out to design a semi-empirical method to determine the volume, surface area, and extinction coefficients of gold nanostars. The values obtained were confirmed by reconstructing the nanostar 3D topography through high-tilt TEM tomography and introducing the finite elements in COMSOL Multiphysics through which we have also calculated the morphology-dependent extinction coefficient. Doing so, we have, for the first time, modeled the heat losses of a real, experimentally synthesized nanostar, and found the plasmon resonances to be in excellent agreement with those obtained experimentally. We believe that our approach could substantially improve the applicability of this remarkable nanomaterial. C1 [Tsoulos, T. V.; Weir, J.; Fabris, L.] Rutgers State Univ, 607 Taylor Rd, Piscataway, NJ 08854 USA. [Han, L.; Xin, H. L.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Fabris, L (reprint author), Rutgers State Univ, 607 Taylor Rd, Piscataway, NJ 08854 USA. EM lfabris@rci.rutgers.edu OI Tsoulos, Ted/0000-0003-2531-9723 FU U.S. DOE Office of Science Facility, at the Brookhaven National Laboratory [DE-SC0012704]; National Science Foundation [CHE-1415881] FX This research used resources of the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at the Brookhaven National Laboratory under contract no. DE-SC0012704. We would like to thank Dr Eric Stach for his help. We would like to thank Dr Deirdre O'Carroll for the access to the Dark Field Spectroscopy experimental setup and Ms Zeqing Shen for the training. We also acknowledge Ms Ioanna Tsoulou for her help with the use of Rhinoceros (Rhino3d) software. This work was funded through National Science Foundation grant no. CHE-1415881. NR 25 TC 0 Z9 0 U1 2 U2 2 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2017 VL 9 IS 11 BP 3766 EP 3773 DI 10.1039/c6nr09091e PG 8 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EP1DQ UT WOS:000397126000010 PM 28267160 ER PT J AU Park, M Ryu, J Wang, W Cho, J AF Park, Minjoon Ryu, Jaechan Wang, Wei Cho, Jaephil TI Material design and engineering of next-generation flow-battery technologies SO NATURE REVIEWS MATERIALS LA English DT Review ID HIGH-ENERGY-DENSITY; METAL-AIR BATTERIES; ORGANIC ELECTRODE MATERIALS; DUAL-PHASE ELECTROLYTES; VANADIUM REDOX; COMPOSITE MEMBRANE; FUEL-CELL; ELECTROCHEMICAL PROPERTIES; PHOTOELECTROCHEMICAL CELL; SEMILIQUID BATTERY AB Spatial separation of the electrolyte and electrode is the main characteristic of flow-battery technologies, which liberates them from the constraints of overall energy content and the energy/power ratio. The concept of a flowing electrolyte not only presents a cost-effective approach for large-scale energy storage, but has also recently been used to develop a wide range of new hybrid energy storage and conversion systems. The advent of flow-based lithium-ion, organic redox-active materials, metal-air cells and photoelectrochemical batteries promises new opportunities for advanced electrical energy-storage technologies. In this Review, we present a critical overview of recent progress in conventional aqueous redox-flow batteries and next-generation flow batteries, highlighting the latest innovative alternative materials. We outline their technical feasibility for use in long-term and large-scale electrical energy-storage devices, as well as the limitations that need to be overcome, providing our view of promising future research directions in the field of redox-flow batteries. C1 [Park, Minjoon; Ryu, Jaechan; Cho, Jaephil] UNIST, Dept Energy Engn, Sch Energy & Chem Engn, 50 UNIST Gil, Ulsan 44919, South Korea. [Wang, Wei] Pacific Northwest Natl Lab, 902 Battelle Blvd, Richland, WA 99354 USA. RP Cho, J (reprint author), UNIST, Dept Energy Engn, Sch Energy & Chem Engn, 50 UNIST Gil, Ulsan 44919, South Korea.; Wang, W (reprint author), Pacific Northwest Natl Lab, 902 Battelle Blvd, Richland, WA 99354 USA. EM wei.wang@pnnl.gov; jpcho@unist.ac.kr FU Ulsan National Institute of Science and Technology (UNIST) [1.160033.01]; US Department of Energy (DOE) Office of Electricity Delivery and Energy Reliability (OE) [57558]; US DOE Office of Advanced Research Projects Agency-Energy (ARPA-E) through [DE-AR0000686]; DOE [DE-AC05-76RL01830] FX This work was supported by the 2016 Research Fund (1.160033.01) of Ulsan National Institute of Science and Technology (UNIST). W.W. acknowledges the financial support from the US Department of Energy (DOE) Office of Electricity Delivery and Energy Reliability (OE) under Contract No. 57558 and US DOE Office of Advanced Research Projects Agency-Energy (ARPA-E) through Award DE-AR0000686. Pacific Northwest National Laboratory (PNNL) is operated by Battelle for the DOE under Contract DE-AC05-76RL01830. NR 169 TC 0 Z9 0 U1 4 U2 4 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2058-8437 J9 NAT REV MATER JI Nat. Rev. Mater. PD JAN PY 2017 VL 2 IS 1 AR 16080 DI 10.1038/natrevmats.2016.80 PG 18 WC Materials Science, Multidisciplinary SC Materials Science GA EO1UL UT WOS:000396483300002 ER PT J AU Trahan, TJ Larsen, EW AF Trahan, Travis J. Larsen, Edward W. TI Variationally Derived Discontinuity Factors for the Asymptotic Homogenized Diffusion Equation SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article DE Discontinuity factors; variational analysis; diffusion ID APPROXIMATION AB In this work, we derive and test variational discontinuity factors (DFs) for the asymptotic homogenized diffusion equation. We begin with a functional for optimally estimating the reactor multiplication factor, then introduce asymptotic expressions for the forward and adjoint angular fluxes, and finally require that all first-order error terms vanish. In this way, the reactor multiplication factor can be calculated with second-order error. The analysis leads to (1) an alternate derivation of the asymptotic homogenized diffusion equation, (2) variational boundary conditions for large periodic systems, and (3) variational DFs to be applied between adjacent periodic regions (e.g., fuel assemblies). Numerical tests show that applying the variational DFs to the asymptotic homogenized diffusion equation yields the most accurate estimates of the reactor multiplication factor compared to other DFs for a wide range of problems. However, the resulting assembly powers are less accurate than those obtained using other DFs for many realistic problems. C1 [Trahan, Travis J.] Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. [Larsen, Edward W.] Univ Michigan, Dept Nucl Engn & Radiol Sci, 2355 Bonisteel Blvd, Ann Arbor, MI 48109 USA. RP Trahan, TJ (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM tjtrahan@lanl.gov FU U.S. Department of Energy Computational Science Graduate Fellowship [DE-FG02-97ER25308] FX The authors would like to thank T. Saller for his extensive assistance in the implementation of the asymptotic diffusion method into the MPACT code. The first author was supported by a U.S. Department of Energy Computational Science Graduate Fellowship, grant DE-FG02-97ER25308. NR 15 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 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2017 VL 185 IS 1 BP 1 EP 35 DI 10.13182/NSE16-27 PG 35 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EP2DL UT WOS:000397193100001 ER PT J AU Maginot, PG Ragusa, JC Morel, JE AF Maginot, Peter G. Ragusa, Jean C. Morel, Jim E. TI Nonnegative Methods for Bilinear Discontinuous Differencing of the S-N Equations on Quadrilaterals SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article DE Radiation transport; discontinuous finite element method; nonnegative ID SPATIAL DISCRETIZATION; NEUTRON-TRANSPORT; CONVERGENCE; SCHEME AB Historically, matrix lumping and ad hoc flux fixups have been the only methods used to eliminate or suppress negative angular flux solutions associated with the unlumped bilinear discontinuous (UBLD) finite element spatial discretization of the two-dimensional S-N equations. Though matrix lumping inhibits negative angular flux solutions of the S-N equations, it does not guarantee strictly positive solutions. In this paper, we develop and define a strictly nonnegative, nonlinear, Petrov-Galerkin finite element method that fully preserves the bilinear discontinuous spatial moments of the transport equation. Additionally, we define two ad hoc fixups that maintain particle balance and explicitly set negative nodes of the UBLD finite element solution to zero but use different auxiliary equations to fully define their respective solutions. We assess the ability to inhibit negative angular flux solutions and the accuracy of every spatial discretization that we consider using a glancing void test problem with a discontinuous solution known to stress numerical methods. Though significantly more computationally intense, the nonlinear Petrov-Galerkin scheme results in a strictly nonnegative solution and is a more accurate solution than all the other methods considered. One fixup, based on shape preserving, results in a strictly nonnegative final solution but has increased numerical diffusion relative to the Petrov-Galerkin scheme and is less accurate than the UBLD solution. The second fixup, which preserves as many spatial moments as possible while setting negative values of the unlumped solution to zero, is less accurate than the Petrov-Galerkin scheme but is more accurate than the other fixup. However, it fails to guarantee a strictly nonnegative final solution. The fully lumped bilinear discontinuous finite element solution is the least accurate method, with significantly more numerical diffusion than the Petrov-Galerkin scheme and both fixups. C1 [Maginot, Peter G.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94551 USA. [Ragusa, Jean C.; Morel, Jim E.] Texas A&M Univ, Dept Nucl Engn, 3133 TAMU, College Stn, TX 77843 USA. RP Maginot, PG (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94551 USA. EM maginot1@llnl.gov FU U.S. Department of Energy (DOE) Computational Science Graduate Fellowship program [DE-FG02-97ER25308]; DOE [DE-AC52-07NA27344]; Center for Exascale Radiation Transport, under DOE, National Nuclear Security Administration [DE-NA0002376] FX The authors wish to thank W. D. Hawkins for his invaluable and timely assistance in implementing and testing these methods. At nonoverlapping times, the work of P. G. Maginot was funded by the U.S. Department of Energy (DOE) Computational Science Graduate Fellowship program, administered by the Krell Institute, under grant DE-FG02-97ER25308, or conducted under the auspices of DOE by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344. The work of J. C. Ragusa and J. E. Morel was supported in part by the Center for Exascale Radiation Transport, under DOE, National Nuclear Security Administration, award number DE-NA0002376. NR 19 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 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2017 VL 185 IS 1 BP 53 EP 69 DI 10.13182/NSE16-38 PG 17 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EP2DL UT WOS:000397193100003 ER PT J AU Pautz, SD Bailey, TS AF Pautz, Shawn D. Bailey, Teresa S. TI Parallel Deterministic Transport Sweeps of Structured and Unstructured Meshes with Overloaded Mesh Decompositions SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article DE Transport sweeps; parallel transport; domain overloading ID ALGORITHM AB The efficiency of discrete ordinates transport sweeps depends on the scheduling algorithm, the domain decomposition, the problem to be solved, and the computational platform. Sweep scheduling algorithms may be categorized by their approach to several issues. In this paper we examine the strategy of domain overloading for mesh partitioning as one of the components of such algorithms. In particular, we extend the domain overloading strategy, previously defined and analyzed for structured meshes, to the general case of unstructured meshes. We also present computational results for both the structured and unstructured domain overloading cases. We find that an appropriate amount of domain overloading can greatly improve the efficiency of parallel sweeps for both structured and unstructured partitionings of the test problems examined on up to 105 processor cores. C1 [Pautz, Shawn D.] Sandia Natl Labs, POB 5800,MS 1179, Albuquerque, NM 87185 USA. [Bailey, Teresa S.] Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94551 USA. RP Pautz, SD (reprint author), Sandia Natl Labs, POB 5800,MS 1179, Albuquerque, NM 87185 USA. EM sdpautz@sandia.gov FU U.S. Department of Energy's (DOE's) National Nuclear Security Administration [DE-AC04-94AL85000]; DOE [DE-AC52-07NA27344] FX Work by the first author was conducted at Sandia National Laboratories (SNL). SNL is a multiprogram laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin company, for the U.S. Department of Energy's (DOE's) National Nuclear Security Administration under contract DE-AC04-94AL85000. Work by the second author was conducted at Lawrence Livermore National Laboratory (LLNL). This work was performed under the auspices of the DOE by LLNL under contract DE-AC52-07NA27344. NR 8 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 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2017 VL 185 IS 1 BP 70 EP 77 DI 10.13182/NSE16-34 PG 8 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EP2DL UT WOS:000397193100004 ER PT J AU Baker, RS AF Baker, Randal S. TI An S-N Algorithm for Modern Architectures SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article DE Neutron transport; discrete ordinates; KBA method AB Discrete ordinates transport packages from the Los Alamos National Laboratory are required to perform large computationally intensive time-dependent calculations on massively parallel architectures, where even a single such calculation may need many months to complete. While Koch-Baker-Alcouffe (KBA) methods scale well to very large numbers of compute nodes, we are limited by practical constraints on the number of such nodes we can actually apply to any given calculation. Instead, this paper describes a modified KBA algorithm that allows realization of the reductions in solution time offered by both the current and future architectural changes within a compute node. C1 [Baker, Randal S.] Los Alamos Natl Lab, MS D409, Los Alamos, NM 87545 USA. RP Baker, RS (reprint author), Los Alamos Natl Lab, MS D409, Los Alamos, NM 87545 USA. EM rsb@lanl.gov FU United States Department of Energy [DE-AC52-06NA25396] FX Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the United States Department of Energy under contract DE-AC52-06NA25396. NR 8 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 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2017 VL 185 IS 1 BP 107 EP 116 DI 10.13182/NSE15-124 PG 10 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EP2DL UT WOS:000397193100006 ER PT J AU Wollaber, AB Park, H Lowrie, B Rauenzahn, RM Cleveland, MA AF Wollaber, A. B. Park, H. Lowrie, B. Rauenzahn, R. M. Cleveland, M. A. TI Multigroup Radiation Hydrodynamics with a High-Order-Low-Order Method SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article DE Radiation hydrodynamics; moment-based scale-bridging algorithm; thermal radiative transfer ID CONSISTENT AB Recent efforts at Los Alamos National Laboratory to develop a moment-based, scale-bridging [or high-order (HO)-low-order (LO)] algorithm for solving large varieties of the transport (kinetic) systems have shown promising results. A part of our ongoing effort is incorporating this methodology into the framework of the Eulerian Applications Project to achieve algorithmic acceleration of radiation-hydrodynamics simulations in production software. By starting from the thermal radiative transfer equations with a simple material-motion correction, we derive a discretely consistent energy balance equation (LO equation). We demonstrate that the corresponding LO system for the Monte Carlo HO solver is closely related to the original LO system without material-motion corrections. We test the implementation on a radiative shock problem and show consistency between the energy densities and temperatures in the HO and LO solutions as well as agreement with the semianalytic solution. We also test the approach on a more challenging two-dimensional problem and demonstrate accuracy enhancements and algorithmic speedups. This paper extends a recent conference paper by including multigroup effects. C1 [Wollaber, A. B.; Lowrie, B.; Cleveland, M. A.] Los Alamos Natl Lab, Computat Phys & Methods Grp, POB 1663,MS D409, Los Alamos, NM 87545 USA. [Park, H.; Rauenzahn, R. M.] Los Alamos Natl Lab, Fluid Dynam & Solid Mech Grp, POB 1663,MS B216, Los Alamos, NM 87545 USA. RP Wollaber, AB (reprint author), Los Alamos Natl Lab, Computat Phys & Methods Grp, POB 1663,MS D409, Los Alamos, NM 87545 USA. EM wollaber@lanl.gov FU U.S. Department of Energy [DE-AC52-06NA25396] FX This information has been authored by employees of Los Alamos National Security, LLC, operator of Los Alamos National Laboratory under contract DE-AC52-06NA25396 with the U.S. Department of Energy. NR 20 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 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2017 VL 185 IS 1 BP 117 EP 129 DI 10.13182/NSE16-45 PG 13 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EP2DL UT WOS:000397193100007 ER PT J AU Perfetti, CM Rearden, BT Marshall, WJ AF Perfetti, Christopher M. Rearden, Bradley T. Marshall, William J. TI Diagnosing Undersampling Biases in Monte Carlo Eigenvalue and Flux Tally Estimates SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article DE Monte Carlo; undersampling biases; convergence metrics AB This study focuses on understanding the phenomena in Monte Carlo simulations known as undersampling, in which Monte Carlo tally estimates may not encounter a sufficient number of particles during each generation to obtain unbiased tally estimates. Steady-state Monte Carlo simulations were performed using the KENO Monte Carlo tools within the SCALE code system for models of several burnup credit applications with varying degrees of spatial and isotopic complexities, and the incidence and impact of undersampling on eigenvalue and flux estimates were examined. Using an inadequate number of particle histories in each generation was found to produce a maximum bias of similar to 100 pcm in eigenvalue estimates and biases that exceeded 10% in fuel pin flux tally estimates. Having quantified the potential magnitude of undersampling biases in eigenvalue and flux tally estimates in these systems, this study then investigated whether Markov Chain Monte Carlo convergence metrics could be integrated into Monte Carlo simulations to predict the onset and magnitude of undersampling biases. Five potential metrics for identifying undersampling biases were implemented in the SCALE code system and evaluated for their ability to predict undersampling biases by comparing the test metric scores with the observed undersampling biases. Of the five convergence metrics that were investigated, three (the Heidelberger-Welch relative half-width, the Gelman-Rubin (R) over cap (c) diagnostic, and tally entropy) showed the potential to accurately predict the behavior of undersampling biases in the responses examined. C1 [Perfetti, Christopher M.; Rearden, Bradley T.; Marshall, William J.] Oak Ridge Natl Lab, POB 2008,MS 6170, Oak Ridge, TN 37831 USA. RP Perfetti, CM (reprint author), Oak Ridge Natl Lab, POB 2008,MS 6170, Oak Ridge, TN 37831 USA. EM perfetticm@ornl.gov FU Laboratory Directed Research and Development Program of Oak Ridge National Laboratory; DOE [DE-AC05-00OR22725] FX This research was sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of Energy (DOE). This manuscript has been authored by UT-Battelle LLC under contract DE-AC05-00OR22725 with the DOE. NR 16 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 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2017 VL 185 IS 1 BP 139 EP 158 DI 10.13182/NSE16-54 PG 20 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EP2DL UT WOS:000397193100009 ER PT J AU Bolding, SR Cleveland, MA Morel, JE AF Bolding, Simon R. Cleveland, Mathew A. Morel, Jim E. TI A High-Order Low-Order Algorithm with Exponentially Convergent Monte Carlo for Thermal Radiative Transfer SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article DE Hybrid Monte Carlo; residual Monte Carlo; thermal radiative transfer ID TRANSFER SIMULATIONS; TRANSPORT; IMPLICIT; TIME; DIFFUSION; EQUATIONS; SCHEME AB We have implemented a new high-order low-order (HOLO) algorithm for solving thermal radiative transfer problems. The low-order (LO) system is based on the spatial and angular moments of the transport equation and a linear-discontinuous finite-element spatial representation, producing equations similar to the standard S 2 equations. The LO solver is fully implicit in time and efficiently resolves the nonlinear temperature dependence at each time step. The high-order (HO) solver utilizes exponentially convergent Monte Carlo (ECMC) to give a globally accurate solution for the angular intensity to a fixed-source pure-absorber transport problem. This global solution is used to compute consistency terms, which require the HO and LO solutions to converge toward the same solution. The use of ECMC allows for the efficient reduction of statistical noise in the Monte Carlo solution, reducing inaccuracies introduced through the LO consistency terms. We compare results with an implicit Monte Carlo code for one-dimensional gray test problems and demonstrate the efficiency of ECMC over standard Monte Carlo in this HOLO algorithm. C1 [Bolding, Simon R.; Morel, Jim E.] Texas A&M Univ, Dept Nucl Engn, College Stn, TX 77843 USA. [Cleveland, Mathew A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Morel, JE (reprint author), Texas A&M Univ, Dept Nucl Engn, College Stn, TX 77843 USA. EM morel@tamu.edu FU U.S. Department of Energy (DOE) Office of Nuclear Energy's Nuclear Energy University Programs; DOE National Nuclear Security Administration [DE-NA0002376]; DOE [DE-AC52-06NA25396] FX This research was supported with funding received from the U.S. Department of Energy (DOE) Office of Nuclear Energy's Nuclear Energy University Programs, the DOE National Nuclear Security Administration, under award DE-NA0002376, and under Los Alamos National Security, LLC, for the National Nuclear Security Administration of the DOE under contract DE-AC52-06NA25396. NR 19 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 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2017 VL 185 IS 1 BP 159 EP 173 DI 10.13182/NSE16-36 PG 15 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EP2DL UT WOS:000397193100010 ER PT J AU Ellis, M Gaston, D Forget, B Smith, K AF Ellis, Matthew Gaston, Derek Forget, Benoit Smith, Kord TI Preliminary Coupling of the Monte Carlo Code OpenMC and the Multiphysics Object-Oriented Simulation Environment for Analyzing Doppler Feedback in Monte Carlo Simulations SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article DE Multiphysics; OpenMC; Multiphysics Object-Oriented Simulation Environment ID DISTRIBUTIONS AB In recent years, the use of Monte Carlo methods for modeling reactors has become feasible due to the increasing availability of massively parallel computer systems. One of the primary challenges yet to be fully resolved, however, is the efficient and accurate inclusion of multiphysics feedback in Monte Carlo simulations. The research in this paper presents a preliminary coupling of the open-source Monte Carlo code OpenMC with the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE). The coupling of OpenMC and MOOSE will be used to investigate efficient and accurate numerical methods needed to include multiphysics feedback in Monte Carlo codes. An investigation into the sensitivity of Doppler feedback to fuel temperature approximations using a two-dimensional 17 x 17 pressurized water reactor (PWR) fuel assembly is presented in this paper. The results show a functioning multiphysics coupling between OpenMC and MOOSE. The coupling utilizes functional expansion tallies to transfer accurately and efficiently pin power distributions tallied in OpenMC to unstructured finite element meshes used in MOOSE. The two-dimensional PWR fuel assembly case also demonstrates that for a simplified model, the pin-by-pin Doppler feedback can be adequately replicated by scaling a representative pin based on pin relative powers. C1 [Ellis, Matthew; Forget, Benoit; Smith, Kord] MIT, Dept Nucl Sci & Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Gaston, Derek] Idaho Natl Lab, 2525 Fremont Ave, Idaho Falls, ID 83415 USA. RP Ellis, M (reprint author), MIT, Dept Nucl Sci & Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA. EM mellis13@mit.edu FU Idaho National Laboratory under U.S. Department of Energy Idaho Operations Office [DE-AC07-05ID14517] FX The research work presented in this paper was supported by the Idaho National Laboratory under U.S. Department of Energy Idaho Operations Office contract DE-AC07-05ID14517. NR 26 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 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2017 VL 185 IS 1 BP 184 EP 193 DI 10.13182/NSE16-26 PG 10 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EP2DL UT WOS:000397193100012 ER PT J AU Chernikova, D Pazsit, I Favalli, A Croft, S AF Chernikova, Dina Pazsit, Imre Favalli, Andrea Croft, Stephen TI The Inclusion of Photofission, Photonuclear, (n, xn), (n, n ' x gamma), and (n, x gamma) Reactions in the Neutron-Gamma Feynman-Alpha Variance-to-Mean Formalism SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article DE Variance-to-mean; photofission; capture gammas AB This paper sets up a formalism that is sufficiently general to describe the effects of photofission, photonuclear, (n, xn), (n, n' x gamma), and (n, x gamma) reactions on the neutron-gamma Feynman-alpha variance-to-mean ratios. Such a formalism is obtained using the Chapman-Kolmogorov (master) forward equation for the above-mentioned set of nuclear reactions. Thereafter, the issue of estimating reaction intensities for gammas in the master equation is highlighted by the paper. As an example, a quantitative evaluation of reaction intensities is given for a case when (n, gamma), photonuclear, and (n, 2n) reactions are relevant for the system. However, an evaluation of the influence of these types of reactions to the values of the Feynman variance-to-mean ratios is not within the scope of this paper. Overall, the results obtained in this paper are intended to give an extended systematic framework for the study of the neutron-and gamma-based nondestructive assay problems in nuclear reactor applications and materials control. C1 [Chernikova, Dina; Pazsit, Imre] Chalmers, Dept Phys Subat & Plasma Phys, Fysikgarden 4, SE-41296 Gothenburg, Sweden. [Favalli, Andrea] Los Alamos Natl Lab, Los Alamos, NM USA. [Croft, Stephen] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Chernikova, D (reprint author), Chalmers, Dept Phys Subat & Plasma Phys, Fysikgarden 4, SE-41296 Gothenburg, Sweden. EM dina.chernikova@gmail.com FU Swedish Radiation Safety Authority (SSM); FP7 EU Collaborative Research Project FREYA [FP7-269665]; U.S. Department of Energy, National Nuclear Security Administration, Office of Nonproliferation and Verification Research and Development [NA-22] FX This work was supported by the Swedish Radiation Safety Authority (SSM) and the FP7 EU Collaborative Research Project FREYA, grant agreement FP7-269665. It was also sponsored in part by the U.S. Department of Energy, National Nuclear Security Administration, Office of Nonproliferation and Verification Research and Development (NA-22). NR 19 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 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2017 VL 185 IS 1 BP 206 EP 216 DI 10.13182/NSE16-47 PG 11 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EP2DL UT WOS:000397193100014 ER PT J AU Kochunas, B Collins, B Stimpson, S Salko, R Jabaay, D Graham, A Liu, YX Kim, KS Wieselquist, W Godfrey, A Clarno, K Palmtag, S Downar, T Gehin, J AF Kochunas, Brendan Collins, Benjamin Stimpson, Shane Salko, Robert Jabaay, Daniel Graham, Aaron Liu, Yuxuan Kim, Kang Seog Wieselquist, William Godfrey, Andrew Clarno, Kevin Palmtag, Scott Downar, Thomas Gehin, Jess TI VERA Core Simulator Methodology for Pressurized Water Reactor Cycle Depletion SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article DE VERA; MPACT; CASL ID NEUTRON-TRANSPORT AB This paper describes the methodology developed and implemented in the Virtual Environment for Reactor Applications Core Simulator (VERA-CS) to perform high-fidelity, pressurized water reactor (PWR), multicycle, core physics calculations. Depletion of the core with pin-resolved power and nuclide detail is a significant advance in the state of the art for reactor analysis, providing the level of detail necessary to address the problems of the U. S. Department of Energy Nuclear Reactor Simulation Hub, the Consortium for Advanced Simulation of Light Water Reactors (CASL). VERA-CS has three main components: the neutronics solver MPACT, the thermal-hydraulic (T-H) solver COBRA-TF (CTF), and the nuclide transmutation solver ORIGEN. This paper focuses on MPACT and provides an overview of the resonance self-shielding methods, macroscopic-cross-section calculation, two-dimensional/one-dimensional (2-D/1-D) transport, nuclide depletion, T-H feedback, and other supporting methods representing a minimal set of the capabilities needed to simulate high-fidelity models of a commercial nuclear reactor. Results are presented from the simulation of a model of the first cycle of Watts Bar Unit 1. The simulation is within 16 parts per million boron (ppmB) reactivity for all state points compared to cycle measurements, with an average reactivity bias of <5 ppmB for the entire cycle. Comparisons to cycle 1 flux map data are also provided, and the average 2-D root-mean-square (rms) error during cycle 1 is 1.07%. To demonstrate the multicycle capability, a state point at beginning of cycle (BOC) 2 was also simulated and compared to plant data. The comparison of the cycle 2 BOC state has a reactivity difference of +3 ppmB from measurement, and the 2-D rms of the comparison in the flux maps is 1.77%. These results provide confidence in VERA-CS's capability to perform high-fidelity calculations for practical PWR reactor problems. C1 [Kochunas, Brendan; Jabaay, Daniel; Graham, Aaron; Liu, Yuxuan; Downar, Thomas] Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA. [Collins, Benjamin; Stimpson, Shane; Salko, Robert; Kim, Kang Seog; Wieselquist, William; Godfrey, Andrew; Clarno, Kevin; Gehin, Jess] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Palmtag, Scott] Core Phys Inc, Cary, NC USA. RP Kochunas, B (reprint author), Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA. EM bkochuna@umich.edu FU CASL, an Energy Innovation Hub for Modeling and Simulation of Nuclear Reactors under DOE [DE-AC05-00OR22725]; Office of Nuclear Energy of DOE [DE-AC07-05ID14517]; DOE [DE-AC05-00OR22725] FX This research was supported by CASL (www.casl.gov), an Energy Innovation Hub (http://www.energy.gov/hubs) for Modeling and Simulation of Nuclear Reactors under DOE contract DE-AC05-00OR22725. This research made use of the resources of the High Performance Computing Center at Idaho National Laboratory, which is supported by the Office of Nuclear Energy of DOE under contract DE-AC07-05ID14517. This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with DOE. NR 39 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 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD JAN PY 2017 VL 185 IS 1 BP 217 EP 231 DI 10.13182/NSE16-39 PG 15 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EP2DL UT WOS:000397193100015 ER PT J AU Swinney, MW Folden, CM Ellis, RJ Chirayath, SS AF Swinney, Mathew W. Folden, Charles M., III Ellis, Ronald J. Chirayath, Sunil S. TI Experimental and Computational Forensics Characterization of Weapons-Grade Plutonium Produced in a Fast Reactor Neutron Environment SO NUCLEAR TECHNOLOGY LA English DT Article DE Nuclear forensics; fast neutron irradiation; low burnup AB A terrorist attack using an improvised nuclear device is one of the most serious dangers facing the United States. The work presented here is part of an effort to improve nuclear deterrence by developing a methodology to attribute weapons-grade plutonium to a source reactor by measuring the intrinsic physical characteristics of the interdicted plutonium. In order to demonstrate the developed methodology, plutonium samples were produced from depleted uranium dioxide (DUO2) surrogates irradiated in a fast-neutron environment. In order to replicate the neutron flux in a fast-neutron-spectrum reactor and obtain experimental samples emulating weapons-grade plutonium produced in the blanket of a fast breeder reactor, DUO2 samples were placed in a gadolinium sheath and irradiated in the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory. Previous computational work on this topic identified several fission products that could be used to distinguish between reactor types (fast and thermal reactors), specifically: Cs-137, Cs-134, Eu-154, Sb-125, Ce-144, Rb-85, Pm-147, and Sm-150 along with the plutonium isotopes. Simulations of the fast neutron irradiation of the DUO2 fuel surrogates in the HFIR were carried out using the Monte Carlo radiation transport code MCNPX 2.7. Comparisons of the predicted values of plutonium and fission product concentrations to destructive and nondestructive assay measurements of neutron-irradiated DUO2 surrogates are presented here. The agreement between the predictions and gamma spectroscopic measurements in general were within 10% for Cs-134, Cs-137, Eu-154, and Ce-144. Additional experimental results (mass spectroscopy) agreed to within 5% for the following isotopes: Rb-85, Pm-147, Sm-150, Eu-154, Nd-148, Ce-144, and Pu-239. Two indicator isotopes previously suggested to differentiate between the reactor types were ruled out for use in the attribution methodology; Sb-125 was ruled out due to the difficulty in accurately predicting its concentration, and Pu-242 was ruled out because of its low content in weapons-grade plutonium. C1 [Swinney, Mathew W.; Chirayath, Sunil S.] Texas A&M Univ, Nucl Secur Sci & Policy Inst, College Stn, TX 77843 USA. [Folden, Charles M., III] Texas A&M Univ, Inst Cyclotron, College Stn, TX 77843 USA. [Ellis, Ronald J.] Oak Ridge Natl Lab, POB 2008 MS-6172, Oak Ridge, TN 37831 USA. RP Chirayath, SS (reprint author), Texas A&M Univ, Nucl Secur Sci & Policy Inst, College Stn, TX 77843 USA. EM sunilsc@tamu.edu FU U.S. Department of Homeland Security, Domestic Nuclear Detection Office under NSF [ECCS-1140018, DNDO-2012-DN-077-ARI1057-0203] FX This work is supported by the U.S. Department of Homeland Security, Domestic Nuclear Detection Office under Grant Award Number NSF Grant No. ECCS-1140018 and DNDO-2012-DN-077-ARI1057-02&03. The views and conclusions contained in this document are those of the authors and should not be interpreted as necessarily representing the official policies, either expressed or implied, of the U.S. Department of Homeland Security. NR 13 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 2017 VL 197 IS 1 BP 1 EP 11 DI 10.13182/NT16-76 PG 11 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EP2SA UT WOS:000397232300001 ER PT J AU Conant, A Erickson, A Robel, M Isselhardt, B AF Conant, Andrew Erickson, Anna Robel, Martin Isselhardt, Brett TI Sensitivity and Uncertainty Analysis of Plutonium and Cesium Isotopes in Modeling of BR3 Reactor Spent Fuel SO NUCLEAR TECHNOLOGY LA English DT Article DE Forensics; isotope; uncertainty ID BURNUP AB Nuclear forensics has a broad task to characterize recovered nuclear or radiological material and interpret the results of investigation. One approach to isotopic characterization of nuclear material obtained from a reactor is to chemically separate and perform isotopic measurements on the sample and verify the results with modeling of the sample history, for example, operation of a nuclear reactor. The major actinide plutonium and fission product cesium are commonly measured signatures of the fuel history in a reactor core. This study investigates the uncertainty of the plutonium and cesium isotope ratios of a fuel rod discharged from a research pressurized water reactor when the location of the sample is not known a priori. A sensitivity analysis showed overpredicted values for the Pu-240/Pu-239 ratio toward the axial center of the rod and revealed a lower probability of the rod of interest (ROI) being on the periphery of the assembly. The uncertainty analysis found the relative errors due to only the rod position and boron concentration to be 17% to 36% and 7% to 15% for the Pu-240/Pu-239 and Cs-137/Cs-135 ratios, respectively. This study provides a method for uncertainty quantification of isotope concentrations due to the location of the ROI. Similar analyses can be performed to verify future chemical and isotopic analyses. C1 [Conant, Andrew; Erickson, Anna] Georgia Inst Technol, Atlanta, GA 30332 USA. [Robel, Martin; Isselhardt, Brett] Lawrence Livermore Natl Lab, Livermore, CA USA. RP Erickson, A (reprint author), Georgia Inst Technol, Atlanta, GA 30332 USA. EM erickson@gatech.edu NR 26 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 2017 VL 197 IS 1 BP 12 EP 19 DI 10.13182/NT16-88 PG 8 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EP2SA UT WOS:000397232300002 ER PT J AU Bratton, RN Jessee, MA Wieselquist, WA Ivanov, KN AF Bratton, Ryan N. Jessee, Matt A. Wieselquist, William A. Ivanov, Kostadin N. TI Rod Internal Pressure Distribution and Uncertainty Analysis Using FRAPCON SO NUCLEAR TECHNOLOGY LA English DT Article DE FRAPCON; rod internal pressure; IFBA AB The discharge rod internal pressure (RIP) and cladding hoop stress (CHS) distributions are quantified for Watts Bar Nuclear Unit 1 (WBN1) fuel rods by modeling core cycle design data, operation data, and as-built fuel enrichments and densities of each fuel rod in FRAPCON-3.5. A methodology is developed that tracks intercycle assembly movements and assembly batch fabrication information to build individual FRAPCON inputs for each evaluated WBN1 fuel rod. An alternate model for the amount of helium released from the zirconium diboride (ZrB2) integral fuel burnable absorber (IFBA) layer is derived and applied to FRAPCON output data to quantify the RIP and CHS for these types of fuel rods. SCALE/Polaris is used to quantify fuel rod-specific spectral quantities and the amount of gaseous fission products produced in the fuel for use in FRAPCON inputs. Fuel rods with ZrB2 IFBA layers (i.e., IFBA rods) are determined to have RIP predictions that are elevated when compared to fuel rods without IFBA layers (i.e., standard rods) despite the fact that IFBA rods often have reduced fill pressures and annular fuel pellets. The primary contributor to elevated RIP predictions at burnups less than and greater than 30 GWd/tonne U is determined to be the total fuel rod void volume and the amount of released fission gas in the fuel rod, respectively. Cumulative distribution functions (CDFs) are prepared from the distribution of RIP and CHS predictions for all standard and IFBA rods. The provided CDFs allow for the determination of the portion of WBN1 fuel rods that exceeds a specified RIP or CHS limit. Results are separated into IFBA and standard rods so that the two groups may be analyzed individually. FRAPCON results are provided in sufficient detail to enable the recalculation of the RIP while considering any desired plenum gas temperature, total void volume, or total amount of gas present in the void volume. A method to predict the CHS from a determined or assumed RIP is also proposed that is based on the approximately linear relationship between the CHS and the RIP. Finally, improvements to the computational methodology of FRAPCON are proposed. C1 [Bratton, Ryan N.] Penn State Univ, State Coll, PA 16801 USA. [Jessee, Matt A.; Wieselquist, William A.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Ivanov, Kostadin N.] North Carolina State Univ, Raleigh, NC USA. RP Bratton, RN (reprint author), Penn State Univ, State Coll, PA 16801 USA. EM rnb145@psu.edu FU Graduate Opportunities Program at Oak Ridge National Laboratory as a part of the U.S. Department of Energy (DOE) Office of Nuclear Energy Fuel Cycle Technologies Used Fuel Disposition Campaign; CASL, an Energy Innovation Hub for Modeling and Simulation of Nuclear Reactors under DOE [DE-AC05-00OR22725]; Office of Science of DOE [DE-AC05-00OR22725]; DOE [DE-AC05-00OR22725] FX This research was supported by the Graduate Opportunities Program at Oak Ridge National Laboratory as a part of the U.S. Department of Energy (DOE) Office of Nuclear Energy Fuel Cycle Technologies Used Fuel Disposition Campaign. This work would not have been possible without the generous contributions of information from the TVA, the Westinghouse Electric Company, and the VERA benchmarking of WBN1 performed by CASL, which is developing and applying advanced modeling and simulation capabilities to help address nuclear industry challenges. This research was supported by CASL (www.casl.gov), an Energy Innovation Hub (http://www.energy.gov/hubs) for Modeling and Simulation of Nuclear Reactors under DOE contract DE-AC05-00OR22725. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of DOE under contract DE-AC05-00OR22725. This manuscript has been authored by the Oak Ridge National Laboratory, managed by UT-Battelle LLC under contract DE-AC05-00OR22725 with DOE. NR 13 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 2017 VL 197 IS 1 BP 47 EP 63 DI 10.13182/NT16-75 PG 17 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EP2SA UT WOS:000397232300005 ER PT J AU Yang, CY Sengupta, S Hegde, PM Mitra, J Jiang, S Holey, B Sarker, AH Tsai, MS Hegde, ML Mitra, S AF Yang, Chunying Sengupta, Shiladitya Hegde, Pavana M. Mitra, Joy Jiang, Shuai Holey, Brooke Sarker, Altaf H. Tsai, Miaw-Sheue Hegde, Muralidhar L. Mitra, Sankar TI Regulation of oxidized base damage repair by chromatin assembly factor 1 subunit A SO NUCLEIC ACIDS RESEARCH LA English DT Article ID EXCISION DNA-REPAIR; HUMAN-CELLS; MAMMALIAN-CELLS; IN-VIVO; REPLICATION PROTEINS; GLYCOSYLASE NEIL1; OXIDATIVE DAMAGE; STRAND BREAKS; HUMAN GENOME; PATHWAY AB Reactive oxygen species (ROS), generated both endogenously and in response to exogenous stress, induce point mutations by mis-replication of oxidized bases and other lesions in the genome. Repair of these lesions via base excision repair (BER) pathway maintains genomic fidelity. Regulation of the BER pathway for mutagenic oxidized bases, initiated by NEIL1 and other DNA glycosylases at the chromatin level remains unexplored. Whether single nucleotide (SN)-BER of a damaged base requires histone deposition or nucleosome remodeling is unknown, unlike nucleosome reassembly which is shown to be required for other DNA repair processes. Here we showthat chromatin assembly factor (CAF)-1 subunit A (CHAF1A), the p150 subunit of the histone H3/ H4 chaperone, and its partner anti-silencing function protein 1A (ASF1A), which we identified in human NEIL1 immunoprecipitation complex, transiently dissociate from chromatin bound NEIL1 complex in G1 cells after induction of oxidative base damage. CHAF1A inhibits NEIL1 initiated repair in vitro. Subsequent restoration of the chaperone-BER complex in cell, presumably after completion of repair, suggests that histone chaperones sequester the repair complex for oxidized bases in non-replicating chromatin, and allow repair when oxidized bases are induced in the genome. C1 [Yang, Chunying; Sengupta, Shiladitya; Hegde, Pavana M.; Mitra, Joy; Hegde, Muralidhar L.; Mitra, Sankar] Houston Methodist Res Inst, Dept Radiat Oncol, Houston, TX 77030 USA. [Sengupta, Shiladitya; Hegde, Muralidhar L.; Mitra, Sankar] Cornell Univ, Weill Cornell Med Coll, New York, NY 10065 USA. [Jiang, Shuai; Holey, Brooke; Sarker, Altaf H.; Tsai, Miaw-Sheue] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. [Hegde, Muralidhar L.] Houston Methodist Neurol Inst, Houston, TX 77030 USA. RP Yang, CY; Sengupta, S; Mitra, S (reprint author), Houston Methodist Res Inst, Dept Radiat Oncol, Houston, TX 77030 USA.; Sengupta, S; Mitra, S (reprint author), Cornell Univ, Weill Cornell Med Coll, New York, NY 10065 USA. EM cyang@houstonmethodist.org; sxsengupta@houstonmethodist.org; smitra2@houstonmethodist.org FU National institutes of Health (NIH) [GM105090, CA158910, NS088645, CA92854]; NIH [R01 CA158910, R01 GM105090, R01 NS088645, P01 CA92854] FX National institutes of Health (NIH) [GM105090, CA158910, NS088645 and CA92854]; NIH [R01 CA158910 to S.M., R01 GM105090 to S.M., R01 NS088645 to M.L.H., P01 CA92854 to M.-S.T. and S.M.]. Funding for open access charge: NIH. NR 54 TC 0 Z9 0 U1 0 U2 0 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2017 VL 45 IS 2 BP 739 EP 748 DI 10.1093/nar/gkw1024 PG 10 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO3DY UT WOS:000396576300024 PM 27794043 ER PT J AU Berti, E Adriani, O Bonechi, L Bongi, M Castellini, G D'Alessandro, R Haguenauer, M Itow, Y Iwata, Y Kasahara, K Makino, Y Masuda, K Matsubayashi, E Menjo, H Muraki, Y Papini, P Ricciarini, S Sako, T Suzuki, T Tamura, T Tiberio, A Torii, S Tricomi, A Turner, WC Ueno, M Zhou, QD AF Berti, E. Adriani, O. Bonechi, L. Bongi, M. Castellini, G. D'Alessandro, R. Haguenauer, M. Itow, Y. Iwata, Y. Kasahara, K. Makino, Y. Masuda, K. Matsubayashi, E. Menjo, H. Muraki, Y. Papini, P. Ricciarini, S. Sako, T. Suzuki, T. Tamura, T. Tiberio, A. Torii, S. Tricomi, A. Turner, W. C. Ueno, M. Zhou, Q. D. TI The LHCf experiment: Forward particles production spectra at LHC SO NUOVO CIMENTO C-COLLOQUIA AND COMMUNICATIONS IN PHYSICS LA English DT Article ID COLLISIONS AB The LHC forward ( LHCf) experiment consists of two small sampling calorimeters installed in the LHC tunnel at +/- 140 from IP1, so that it can detect neutral particles produced by p-ion collisions in the very forward region (pseudorapidity eta > 8.4). The main aim of LHCf is to provide precise measurements of the particles produced in high-energy p-p and p-Pb collisions in order to tune hadronic interaction models used by ground-based cosmic rays experiments. In this paper we will discuss the present status of the LHCf experiment, the collected data and measurements done, as well as future prospects. C1 [Berti, E.; Adriani, O.; Bonechi, L.; Bongi, M.; Castellini, G.; D'Alessandro, R.; Papini, P.; Ricciarini, S.; Tiberio, A.] INFN, Sect Florence, Florence, Italy. [Berti, E.; Adriani, O.; Bongi, M.; D'Alessandro, R.; Tiberio, A.] Univ Florence, Florence, Italy. [Castellini, G.; Ricciarini, S.] IFAC CNR, Florence, Italy. [Haguenauer, M.] Ecole Polytech, Palaiseau, France. [Itow, Y.; Makino, Y.; Masuda, K.; Matsubayashi, E.; Muraki, Y.; Sako, T.; Ueno, M.; Zhou, Q. D.] Inst Space Earth Environm Res, Chikusa Ku, Nagoya, Aichi, Japan. [Itow, Y.; Sako, T.] Nagoya Univ, Origin Particles & Univ, Kobayashi Maskawa Inst, Nagoya, Aichi, Japan. [Iwata, Y.; Kasahara, K.; Suzuki, T.; Torii, S.] Waseda Univ, RISE, Tokyo, Japan. [Menjo, H.] Nagoya Univ, Grad Sch Sci, Nagoya, Aichi, Japan. CERN, Geneva, Switzerland. [Tamura, T.] Kanagawa Univ, Kanagawa, Japan. [Tricomi, A.] INFN, Sect Catania, Catania, Italy. [Tricomi, A.] Univ Catania, Catania, Italy. [Turner, W. C.] LBNL, Berkeley, CA USA. RP Berti, E (reprint author), INFN, Sect Florence, Florence, Italy.; Berti, E (reprint author), Univ Florence, Florence, Italy. EM eugenio.berti@fi.infn.it NR 12 TC 0 Z9 0 U1 0 U2 0 PU SOC ITALIANA FISICA PI BOLOGNA PA VIA SARAGOZZA, 12, I-40123 BOLOGNA, ITALY SN 2037-4909 EI 1826-9885 J9 NUOVO CIM C-COLLOQ C JI Nuovo Cim. C-Colloq. Commun. Phys. PD JAN-FEB PY 2017 VL 40 IS 1 AR 13 DI 10.1393/ncc/i2017-17013-x PG 4 WC Physics, Multidisciplinary SC Physics GA EP4DF UT WOS:000397330100012 ER PT J AU Bottino, B Aalseth, CE Acconcia, G Acerbi, F Agnes, P Agostino, L Albuquerque, IFM Alexander, T Alton, A Ampudia, P Ardito, R Arisaka, K Arnquist, IJ Asner, DM Back, HO Baldin, B Batignani, G Biery, K Bisogni, MG Bocci, V Bondar, A Bonfini, G Bonivento, W Bossa, M Brigatti, A Brodsky, J Budano, F Bunker, R Bussino, S Buttafava, M Buzulutskov, A Cadeddu, M Cadoni, M Calandri, N Calaprice, F Calvo, J Campajola, L Canci, N Candela, A Cantini, C Cao, H Caravati, M Cariello, M Carlini, M Carpinelli, M Castellani, A Catalanotti, S Cavalcante, P Chepurnov, A Cicalo, C Citterio, M Cocco, AG Corgiolu, S Covone, G Crivelli, P D'Angelo, D D'Incecco, M Daniel, M Davini, S De Cecco, S De Deo, M De Guido, G De Vincenzi, M Demontis, P Derbin, A Devoto, A Di Eusanio, F Di Pietro, G Dionisi, C Dolgov, A Dromia, I Dussoni, S Edkins, E Empl, A Fan, A Ferri, A Filip, CO Fiorillo, G Fomenko, K Forster, G Franco, D Froudakis, GE Gabriele, F Gabrieli, A Galbiati, C Gendotti, A Ghioni, M Ghisi, A Giagu, S Gibertoni, G Giganti, C Giorgi, M Giovannetti, GK Gligan, ML Gola, A Goretti, A Granato, F Grassi, M Grate, JW Gromov, M Guan, M Guardincerri, Y Gulinatti, A Haaland, RK Hackett, B Harrop, B Herner, K Hoppe, EW Horikawa, S Hungerford, E Ianni, A Ianni, A Ivashchuk, O James, I Johnson, TN Jollet, C Keeter, K Kendziora, C Kobychev, V Koh, G Korablev, D Korga, G Kubankin, A Kuss, MW Lissia, M Li, X Lodi, GU Lombardi, P Longo, G Loverre, P Luitz, S Lussana, R Luzzi, L Ma, Y Machado, AA Machulin, I Mais, L Mandarano, A Mapelli, L Marcante, M Mari, S Mariani, M Maricic, J Marinelli, M Marini, L Martoff, CJ Mascia, M Meregaglia, A Meyers, PD Miletic, T Milincic, R Miller, JD Moioli, S Monasterio, S Montanari, D Monte, A Montuschi, M Monzani, ME Morrocchi, M Mosteiro, P Mount, B Mu, W Muratova, VN Murphy, S Musico, P Napolitano, J Nelson, A Nosov, V Nurakhov, NN Odrowski, S Oleinik, A Orsini, M Ortica, F Pagani, L Pallavicini, M Palmas, S Pantic, E Paoloni, E Parmeggiano, S Paternoster, G Pazzona, F Pelczar, K Pellegrini, LA Pelliccia, N Perasso, S Peronio, P Perotti, F Perruzza, R Piemonte, C Pilo, F Pocar, A Pordes, S Pugachev, D Qian, H Radics, B Randle, K Ranucci, G Razeti, M Razeto, A Rech, I Regazzoni, V Regenfus, C Reinhold, B Renshaw, A Rescigno, M Ricotti, M Riffard, Q Rizzardini, S Romani, A Romero, L Rossi, B Rossi, N Rountree, D Rubbia, A Ruggeri, A Sablone, D Saggese, P Salatino, P Salemme, L Sands, W Sangiorgio, S Sant, M Santorelli, R Sanzaro, M Savarese, C Sechi, E Segreto, E Semenov, D Shchagin, A Shekhtman, L Shemyakina, E Shields, E Simeone, M Singh, PN Skorokhvatov, M Smallcomb, M Smirnov, O Sokolov, A Sotnikov, A Stanford, C Suffritti, GB Suvorov, Y Tamborini, D Tartaglia, R Tatarowicz, J Testera, G Tonazzo, A Tosi, A Trinchese, P Unzhakov, E Vacca, A Verducci, M Viant, T Villa, F Vishneva, A Vogelaar, B Wada, M Walker, S Wang, H Wang, Y Watson, A Westerdale, S Wilhelmi, J Wojcik, M Wu, S Xiang, X Xu, J Yang, C Yoo, J Zappa, F Zappala, G Zavatarelli, S Zec, A Zhong, W Zhu, C Zullo, A Zullo, M Zuzel, G AF Bottino, B. Aalseth, C. E. Acconcia, G. Acerbi, F. Agnes, P. Agostino, L. Albuquerque, I. F. M. Alexander, T. Alton, A. Ampudia, P. Ardito, R. Arisaka, K. Arnquist, I. J. Asner, D. M. Back, H. O. Baldin, B. Batignani, G. Biery, K. Bisogni, M. G. Bocci, V. Bondar, A. Bonfini, G. Bonivento, W. Bossa, M. Brigatti, A. Brodsky, J. Budano, F. Bunker, R. Bussino, S. Buttafava, M. Buzulutskov, A. Cadeddu, M. Cadoni, M. Calandri, N. Calaprice, F. Calvo, J. Campajola, L. Canci, N. Candela, A. Cantini, C. Cao, H. Caravati, M. Cariello, M. Carlini, M. Carpinelli, M. Castellani, A. Catalanotti, S. Cavalcante, P. Chepurnov, A. Cicalo, C. Citterio, M. Cocco, A. G. Corgiolu, S. Covone, G. Crivelli, P. D'Angelo, D. D'Incecco, M. Daniel, M. Davini, S. De Cecco, S. De Deo, M. De Guido, G. De Vincenzi, M. Demontis, P. Derbin, A. Devoto, A. Di Eusanio, F. Di Pietro, G. Dionisi, C. Dolgov, A. Dromia, I. Dussoni, S. Edkins, E. Empl, A. Fan, A. Ferri, A. Filip, C. O. Fiorillo, G. Fomenko, K. Forster, G. Franco, D. Froudakis, G. E. Gabriele, F. Gabrieli, A. Galbiati, C. Gendotti, A. Ghioni, M. Ghisi, A. Giagu, S. Gibertoni, G. Giganti, C. Giorgi, M. Giovannetti, G. K. Gligan, M. L. Gola, A. Goretti, A. Granato, F. Grassi, M. Grate, J. W. Gromov, M. Guan, M. Guardincerri, Y. Gulinatti, A. Haaland, R. K. Hackett, B. Harrop, B. Herner, K. Hoppe, E. W. Horikawa, S. Hungerford, E. Ianni, Al. Ianni, An. Ivashchuk, O. James, I. Johnson, T. N. Jollet, C. Keeter, K. Kendziora, C. Kobychev, V. Koh, G. Korablev, D. Korga, G. Kubankin, A. Kuss, M. W. Lissia, M. Li, X. Lodi, G. U. Lombardi, P. Longo, G. Loverre, P. Luitz, S. Lussana, R. Luzzi, L. Ma, Y. Machado, A. A. Machulin, I. Mais, L. Mandarano, A. Mapelli, L. Marcante, M. Mari, S. Mariani, M. Maricic, J. Marinelli, M. Marini, L. Martoff, C. J. Mascia, M. Meregaglia, A. Meyers, P. D. Miletic, T. Milincic, R. Miller, J. D. Moioli, S. Monasterio, S. Montanari, D. Monte, A. Montuschi, M. Monzani, M. E. Morrocchi, M. Mosteiro, P. Mount, B. Mu, W. Muratova, V. N. Murphy, S. Musico, P. Napolitano, J. Nelson, A. Nosov, V. Nurakhov, N. N. Odrowski, S. Oleinik, A. Orsini, M. Ortica, F. Pagani, L. Pallavicini, M. Palmas, S. Pantic, E. Paoloni, E. Parmeggiano, S. Paternoster, G. Pazzona, F. Pelczar, K. Pellegrini, L. A. Pelliccia, N. Perasso, S. Peronio, P. Perotti, F. Perruzza, R. Piemonte, C. Pilo, F. Pocar, A. Pordes, S. Pugachev, D. Qian, H. Radics, B. Randle, K. Ranucci, G. Razeti, M. Razeto, A. Rech, I. Regazzoni, V. Regenfus, C. Reinhold, B. Renshaw, A. Rescigno, M. Ricotti, M. Riffard, Q. Rizzardini, S. Romani, A. Romero, L. Rossi, B. Rossi, N. Rountree, D. Rubbia, A. Ruggeri, A. Sablone, D. Saggese, P. Salatino, P. Salemme, L. Sands, W. Sangiorgio, S. Sant, M. Santorelli, R. Sanzaro, M. Savarese, C. Sechi, E. Segreto, E. Semenov, D. Shchagin, A. Shekhtman, L. Shemyakina, E. Shields, E. Simeone, M. Singh, P. N. Skorokhvatov, M. Smallcomb, M. Smirnov, O. Sokolov, A. Sotnikov, A. Stanford, C. Suffritti, G. B. Suvorov, Y. Tamborini, D. Tartaglia, R. Tatarowicz, J. Testera, G. Tonazzo, A. Tosi, A. Trinchese, P. Unzhakov, E. Vacca, A. Verducci, M. Viant, T. Villa, F. Vishneva, A. Vogelaar, B. Wada, M. Walker, S. Wang, H. Wang, Y. Watson, A. Westerdale, S. Wilhelmi, J. Wojcik, M. Wu, S. Xiang, X. Xu, J. Yang, C. Yoo, J. Zappa, F. Zappala, G. Zavatarelli, S. Zec, A. Zhong, W. Zhu, C. Zullo, A. Zullo, M. Zuzel, G. TI The DarkSide experiment SO NUOVO CIMENTO C-COLLOQUIA AND COMMUNICATIONS IN PHYSICS LA English DT Article AB DarkSide is a dark matter direct search experiment at Laboratori Nazionali del Gran Sasso (LNGS). DarkSide is based on the detection of rare nuclear recoils possibly induced by hypothetical dark matter particles, which are supposed to be neutral, massive (m > 10 GeV) and weakly interactive (WIMP). The dark matter detector is a two-phase time projection chamber (TPC) filled with ultra-pure liquid argon. The TPC is placed inside a muon and a neutron active vetoes to suppress the background. Using argon as active target has many advantages, the key features are the strong discriminant power between nuclear and electron recoils, the spatial reconstruction and easy scalability to multi-tons size. At the moment DarkSide-50 is filled with ultra-pure argon, extracted from underground sources, and from April 2015 it is taking data in its final configuration. When combined with the preceding search with an atmospheric argon target, it is possible to set a 90% CL upper limit on the WIMP-nucleon spin-independent cross section of 2.0x10(-44) cm(2) for a WIMP mass of 100 GeV/c(2). The next phase of the experiment, DarkSide-20k, will be the construction of a new detector with an active mass of similar to 20 tons. C1 [Agnes, P.; Franco, D.; Perasso, S.; Riffard, Q.; Tonazzo, A.] Univ Paris Diderot, APC, Sorbonne Paris Cite, F-75205 Paris, France. [Bossa, M.; Davini, S.; Mandarano, A.; Savarese, C.] Gran Sasso Sci Inst, I-67100 Laquila, Italy. 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[Bottino, B.; Marinelli, M.; Marini, L.; Pagani, L.; Pallavicini, M.] Univ Genoa, Dept Phys, I-16146 Genoa, Italy. [Edkins, E.; Hackett, B.; Maricic, J.; Milincic, R.; Reinhold, B.] Univ Hawaii, Dept Phys & Astron, Honolulu, HI 96822 USA. [Canci, N.; Empl, A.; Hungerford, E.; Korga, G.; Miller, J. D.; Renshaw, A.; Singh, P. N.] Univ Houston, Dept Phys, Houston, TX 77204 USA. [Guan, M.; Ma, Y.; Wang, Y.; Yang, C.; Zhong, W.] Inst High Energy Phys, Beijing 100049, Peoples R China. [Jollet, C.; Meregaglia, A.] Univ Strasbourg, CNRS, IPHC, IN2P3, F-67037 Strasbourg, France. [Kobychev, V.] Natl Acad Sci Ukraine, Inst Nucl Res, UA-03680 Kiev, Ukraine. [Pelczar, K.; Zuzel, G.] Jagiellonian Univ, Smoluchowski Inst Phys, PL-30059 Krakow, Poland. [Machulin, I.; Nurakhov, N. N.; Pugachev, D.; Skorokhvatov, M.; Sokolov, A.] Natl Res Ctr, Kurchatov Inst, Moscow 123182, Russia. [Sangiorgio, S.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. 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[Bocci, V.; Dionisi, C.; Giagu, S.; Loverre, P.; Rescigno, M.; Verducci, M.; Zullo, A.; Zullo, M.] INFN, Sez Roma Uno, I-00185 Rome, Italy. [Dionisi, C.; Giagu, S.; Loverre, P.; Verducci, M.] Univ Rome, I-00185 Rome, Italy. [Luitz, S.; Monzani, M. E.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Carpinelli, M.; Demontis, P.; Gabrieli, A.; Pazzona, F.; Sant, M.; Suffritti, G. B.] Univ Sassari, Dept Chem & Pharm, I-07100 Sassari, Italy. [Demontis, P.; Suffritti, G. B.] Univ Sassari, Consorzio Interuniv Nazl Sci & Tecnolo Mat INSTM, I-07100 Sassari, Italy. [Granato, F.; Martoff, C. J.; Miletic, T.; Napolitano, J.; Tatarowicz, J.; Watson, A.; Wilhelmi, J.] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA. [Acerbi, F.; Ferri, A.; Gola, A.; Marcante, M.; Paternoster, G.; Piemonte, C.; Regazzoni, V.; Zappala, G.] INFN, TIFPA, I-38123 Trento, Italy. [Arisaka, K.; Fan, A.; Renshaw, A.; Suvorov, Y.; Wang, H.; Wang, Y.] Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA. [Alexander, T.; Forster, G.; Monte, A.; Pocar, A.; Zec, A.] Univ Massachusetts, Dept Phys, Amherst, MA 01003 USA. [Froudakis, G. E.] Univ Crete, Rethimnon 74100, Greece. [Albuquerque, I. F. M.] Univ Sao Paulo, Inst Fis, BR-05508090 Sao Paulo, Brazil. [Rountree, D.; Vogelaar, B.] Virginia Tech, Dept Phys, Blacksburg, VA 24061 USA. RP Bottino, B (reprint author), INFN, Sez Genova, I-16146 Genoa, Italy.; Bottino, B (reprint author), Univ Genoa, Dept Phys, I-16146 Genoa, Italy. RI Ortica, Fausto/C-1001-2013; Romani, Aldo/G-8103-2012; OI Ortica, Fausto/0000-0001-8276-452X; Romani, Aldo/0000-0002-7338-0097; Canci, Nicola/0000-0002-4797-4297 NR 6 TC 0 Z9 0 U1 3 U2 3 PU SOC ITALIANA FISICA PI BOLOGNA PA VIA SARAGOZZA, 12, I-40123 BOLOGNA, ITALY SN 2037-4909 EI 1826-9885 J9 NUOVO CIM C-COLLOQ C JI Nuovo Cim. C-Colloq. Commun. Phys. PD JAN-FEB PY 2017 VL 40 IS 1 AR 52 DI 10.1393/ncc/i2017-17052-3 PG 8 WC Physics, Multidisciplinary SC Physics GA EP4DF UT WOS:000397330100047 ER PT J AU Copello, S Alduino, C Alfonso, K Artusa, DR Avignone, FT Azzolini, O Banks, TI Bari, G Beeman, JW Bellini, F Bersani, A Biassoni, M Brofferio, C Bucci, C Camacho, A Caminata, A Canonica, L Cao, XG Capelli, S Cappelli, L Carbone, L Cardani, L Carniti, P Casali, N Cassina, L Chiesa, D Chott, N Clemenza, M Cosmelli, C Cremonesi, O Creswick, RJ Cushman, JS D'addabbo, A Dafinei, I Davis, CJ Dell'Oro, S Deninno, MM Di Domizio, S Di Vacri, ML Drobizhev, A Fang, DQ Faverzani, M Feintzeig, J Fernandes, G Ferri, E Ferroni, F Fiorini, E Franceschi, MA Freedman, SJ Fujikawa, BK Giachero, A Gironi, L Giuliani, A Gladstone, L Gorla, P Gotti, C Gutierrez, TD Haller, EE Han, K Hansen, E Heeger, KM Hennings-Yeomans, R Hickerson, KP Huang, HZ Kadel, R Keppel, G Kolomensky, YG Leder, A Ligi, C Lim, KE Liu, X Ma, YG Maino, M Marini, L Martinez, M Maruyama, RH Mei, Y Moggi, N Morganti, S Mosteiro, PJ Napolitano, T Nones, C Norman, EB Nucciotti, A O'Donnell, T Orio, F Ouellet, JL Pagliarone, CE Pallavicini, M Palmieri, V Pattavina, L Pavan, M Pessina, G Pettinacci, V Piperno, G Pira, C Pirro, S Pozzi, S Previtali, E Rosenfeld, C Rusconi, C Sangiorgio, S Santone, D Scielzo, ND Singh, V Sisti, M Smith, AR Taffarello, L Tenconi, M Terranova, F Tomei, C Trentalange, S Vignati, M Wagaarachchi, SL Wang, BS Wang, HW Wilson, J Winslow, LA Wise, T Woodcraft, A Zanotti, L Zhang, GQ Zhu, BX Zimmermann, S Zucchelli, S AF Copello, S. Alduino, C. Alfonso, K. Artusa, D. R. Avignone, F. T., III Azzolini, O. Banks, T. I. Bari, G. Beeman, J. W. Bellini, F. Bersani, A. Biassoni, M. Brofferio, C. Bucci, C. Camacho, A. Caminata, A. Canonica, L. Cao, X. G. Capelli, S. Cappelli, L. Carbone, L. Cardani, L. Carniti, P. Casali, N. Cassina, L. Chiesa, D. Chott, N. Clemenza, M. Cosmelli, C. Cremonesi, O. Creswick, R. J. Cushman, J. S. D'addabbo, A. Dafinei, I. Davis, C. J. Dell'Oro, S. Deninno, M. M. Di Domizio, S. Di Vacri, M. L. Drobizhev, A. Fang, D. Q. Faverzani, M. Feintzeig, J. Fernandes, G. Ferri, E. Ferroni, F. Fiorini, E. Franceschi, M. A. Freedman, S. J. Fujikawa, B. K. Giachero, A. Gironi, L. Giuliani, A. Gladstone, L. Gorla, P. Gotti, C. Gutierrez, T. D. Haller, E. E. Han, K. Hansen, E. Heeger, K. M. Hennings-Yeomans, R. Hickerson, K. P. Huang, H. Z. Kadel, R. Keppel, G. Kolomensky, Yu. G. Leder, A. Ligi, C. Lim, K. E. Liu, X. Ma, Y. G. Maino, M. Marini, L. Martinez, M. Maruyama, R. H. Mei, Y. Moggi, N. Morganti, S. Mosteiro, P. J. Napolitano, T. Nones, C. Norman, E. B. Nucciotti, A. O'Donnell, T. Orio, F. Ouellet, J. L. Pagliarone, C. E. Pallavicini, M. Palmieri, V. Pattavina, L. Pavan, M. Pessina, G. Pettinacci, V. Piperno, G. Pira, C. Pirro, S. Pozzi, S. Previtali, E. Rosenfeld, C. Rusconi, C. Sangiorgio, S. Santone, D. Scielzo, N. D. Singh, V. Sisti, M. Smith, A. R. Taffarello, L. Tenconi, M. Terranova, F. Tomei, C. Trentalange, S. Vignati, M. Wagaarachchi, S. L. Wang, B. S. Wang, H. W. Wilson, J. Winslow, L. A. Wise, T. Woodcraft, A. Zanotti, L. Zhang, G. Q. Zhu, B. X. Zimmermann, S. Zucchelli, S. TI CUORE and CUORE-0 experiments SO NUOVO CIMENTO C-COLLOQUIA AND COMMUNICATIONS IN PHYSICS LA English DT Article AB Neutrino oscillation experiments proved that neutrinos have mass and this enhanced the interest in neutrinoless double-beta decay (0v beta beta). The observation of this very rare hypothetical decay would prove the leptonic number violation and would give us indications about neutrinos mass hierarchy and absolute mass scale. CUORE (Cryogenic Underground Observatory for Rare Events) is an array of 988 crystals of TeO2, for a total sensitive mass of 741 kg. Its goal is the observation of 0v beta beta of Te-130. The crystals, placed into the a dilution cryostat, are operated as bolometers at a temperature close to 10 mK. CUORE commissioning phase has been concluded recently in Gran Sasso National Laboratory, Italy, and data taking is expected to start in spring 2017. If target background rate is reached (0.01counts/day/keV/kg), the sensibility of CUORE will be, in five years of data taking, T-1/2 similar or equal to 10(26) years (1 sigma CL). In order to test the quality of materials and optimize the construction procedures, the collaboration realized CUORE-0, that took data from spring of 2013 to summer 2015. Here, after a brief description of CUORE, I report its commissioning status and CUORE-0 results. C1 [Alduino, C.; Artusa, D. R.; Avignone, F. T., III; Chott, N.; Creswick, R. J.; Rosenfeld, C.; Wilson, J.] Univ S Carolina, Dept Phys & Astron, Columbia, SC 29208 USA. [Alfonso, K.; Hansen, E.; Hickerson, K. P.; Huang, H. Z.; Liu, X.; Sangiorgio, S.; Zhu, B. X.] Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA. [Artusa, D. R.; Bucci, C.; Canonica, L.; Cappelli, L.; D'addabbo, A.; Dell'Oro, S.; Di Vacri, M. L.; Gorla, P.; Pagliarone, C. E.; Pattavina, L.; Pirro, S.; Santone, D.] Ist Nazl Fis Nucl, Lab Nazionali Gran Sasso, I-67010 Laquila, Italy. [Azzolini, O.; Camacho, A.; Keppel, G.; Palmieri, V.; Pira, C.] Ist Nazl Fis Nucl, Lab Nazl Legnaro, I-35020 Legnaro, Italy. [Banks, T. I.; Drobizhev, A.; Freedman, S. J.; Hennings-Yeomans, R.; Kolomensky, Yu. G.; O'Donnell, T.; Ouellet, J. L.; Singh, V.; Wagaarachchi, S. L.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Banks, T. I.; Drobizhev, A.; Feintzeig, J.; Freedman, S. J.; Fujikawa, B. K.; Hennings-Yeomans, R.; Kolomensky, Yu. G.; Mei, Y.; O'Donnell, T.; Ouellet, J. L.; Smith, A. R.; Wagaarachchi, S. L.] Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA. [Bari, G.; Deninno, M. M.; Moggi, N.; Zucchelli, S.] Ist Nazl Fis Nucl, Sezione Bologna, I-40127 Bologna, Italy. [Beeman, J. W.; Haller, E. E.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Bellini, F.; Cardani, L.; Casali, N.; Cosmelli, C.; Ferroni, F.; Martinez, M.; Piperno, G.] Univ Rome, Dipartimento Fis, I-00185 Rome, Italy. [Bellini, F.; Cardani, L.; Casali, N.; Cosmelli, C.; Dafinei, I.; Ferroni, F.; Martinez, M.; Morganti, S.; Mosteiro, P. J.; Orio, F.; Pettinacci, V.; Piperno, G.; Tomei, C.; Vignati, M.] Ist Nazl Fis Nucl, Sezione Roma, I-00185 Rome, Italy. [Copello, S.; Bersani, A.; Caminata, A.; Cappelli, L.; Di Domizio, S.; Fernandes, G.; Marini, L.; Pallavicini, M.] Ist Nazl Fis Nucl, Sezione Genova, Via Dodecaneso 33, I-16146 Genoa, Italy. [Biassoni, M.; Brofferio, C.; Capelli, S.; Carniti, P.; Cassina, L.; Chiesa, D.; Clemenza, M.; Faverzani, M.; Ferri, E.; Fiorini, E.; Gotti, C.; Maino, M.; Nucciotti, A.; Pavan, M.; Pozzi, S.; Sisti, M.; Terranova, F.; Zanotti, L.] Univ Milano Bicocca, Dipartimento Fis, I-20126 Milan, Italy. [Biassoni, M.; Brofferio, C.; Capelli, S.; Carbone, L.; Carniti, P.; Cassina, L.; Chiesa, D.; Clemenza, M.; Cremonesi, O.; Faverzani, M.; Ferri, E.; Fiorini, E.; Giachero, A.; Gironi, L.; Gotti, C.; Maino, M.; Nucciotti, A.; Pavan, M.; Pessina, G.; Pozzi, S.; Previtali, E.; Rusconi, C.; Sisti, M.; Terranova, F.; Zanotti, L.] Ist Nazl Fis Nucl, Sezione Milano Bicocca, I-20126 Milan, Italy. [Cao, X. G.; Fang, D. Q.; Ma, Y. G.; Wang, H. W.; Zhang, G. Q.] Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China. [Cappelli, L.; Pagliarone, C. E.] Univ Cassino, Dipartimento Ingn Civile & Meccanica, I-03043 Cassino, Italy. [Copello, S.; Di Domizio, S.; Fernandes, G.; Marini, L.; Pallavicini, M.] Univ Genoa, Dipartimento Fis, Via Dodecaneso 33, I-16146 Genoa, Italy. [Cushman, J. S.; Davis, C. J.; Han, K.; Heeger, K. M.; Lim, K. E.; Maruyama, R. H.] Yale Univ, Dept Phys, New Haven, CT 06520 USA. [Dell'Oro, S.] Ist Nazl Fis Nucl, Gran Sasso Sci Inst, I-67100 Laquila, Italy. [Di Vacri, M. L.; Santone, D.] Univ Aquila, Dipartimento Sci Fis & Chim, I-67100 Laquila, Italy. [Franceschi, M. A.; Ligi, C.; Napolitano, T.] Ist Nazl Fis Nucl, Lab Nazl Frascati, POB 13, I-00044 Frascati, Italy. [Giuliani, A.; Tenconi, M.] Univ Paris 11, Univ Paris Saclay, CNRS, IN2P3, F-91405 Orsay, France. [Gladstone, L.; Hansen, E.; Leder, A.; Ouellet, J. L.; Winslow, L. A.] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Gutierrez, T. D.] Calif Polytech State Univ San Luis Obispo, Dept Phys, San Luis Obispo, CA 93407 USA. [Haller, E. E.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Han, K.] Shanghai Jiao Tong Univ, Dept Phys & Astron, Shanghai 200240, Peoples R China. [Kadel, R.; Kolomensky, Yu. G.] Lawrence Berkeley Natl Lab, Div Phys, Berkeley, CA 94720 USA. [Martinez, M.] Univ Zaragoza, Lab Fis Nucl & Astroparticulas, E-50009 Zaragoza, Spain. [Moggi, N.] Univ Bologna, Alma Mater Studiorum, Dipartimento Sci Qual Vita, I-47921 Bologna, Italy. [Nones, C.] CEA Saclay, Serv Phys Particules, F-91191 Gif Sur Yvette, France. [Norman, E. B.; Sangiorgio, S.; Scielzo, N. D.; Wang, B. S.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Norman, E. B.; Wang, B. S.] Univ Calif Berkeley, Dept Nucl Engn, Berkeley, CA 94720 USA. [Taffarello, L.] Ist Nazl Fis Nucl, Sezione Padova, I-35131 Padua, Italy. [Wise, T.] Univ Wisconsin, Dept Phys, 1150 Univ Ave, Madison, WI 53706 USA. [Woodcraft, A.] Univ Edinburgh, Inst Astron, SUPA, blackford hill, Edinburgh EH9 3HJ, Midlothian, Scotland. [Zimmermann, S.] Lawrence Berkeley Natl Lab, Div Engn, Berkeley, CA 94720 USA. [Zucchelli, S.] Univ Bologna, Alma Mater Studiorum, Dipartimento Fis & Astron, I-40127 Bologna, Italy. RP Copello, S (reprint author), Ist Nazl Fis Nucl, Sezione Genova, Via Dodecaneso 33, I-16146 Genoa, Italy. OI D'Addabbo, Antonio/0000-0003-2668-962X NR 3 TC 0 Z9 0 U1 0 U2 0 PU SOC ITALIANA FISICA PI BOLOGNA PA VIA SARAGOZZA, 12, I-40123 BOLOGNA, ITALY SN 2037-4909 EI 1826-9885 J9 NUOVO CIM C-COLLOQ C JI Nuovo Cim. C-Colloq. Commun. Phys. PD JAN-FEB PY 2017 VL 40 IS 1 AR 60 DI 10.1393/ncc/i2017-17060-3 PG 5 WC Physics, Multidisciplinary SC Physics GA EP4DF UT WOS:000397330100054 ER PT J AU Aksenov, VL Tyutyunnikov, SI Shalyapin, VN Belyaev, AD Artemiev, AN Artemiev, NA Kirillov, BF Kovalchiuk, MV Demkiv, AA Knyazev, GA AF Aksenov, V. L. Tyutyunnikov, S. I. Shalyapin, V. N. Belyaev, A. D. Artemiev, A. N. Artemiev, N. A. Kirillov, B. F. Kovalchiuk, M. V. Demkiv, A. A. Knyazev, G. A. TI Multifunctional Synchrotron Spectrometer of the National Research Center "Kurchatov Institute": I. EXAFS in Dispersive Mode SO PHYSICS OF PARTICLES AND NUCLEI LETTERS LA English DT Article DE synchrotron radiation; X-ray spectrometer; dispersive EXAFS spectrometer ID RADIATION; STATION AB The improved X-ray optical scheme, the system of registration, and the measurement procedure of the multifunctional synchrotron radiation spectrometer in the dispersive EXAFS mode are described. The results of the spectrometer energy resolution measurements are given. The advantages and disadvantages of traditional and dispersive EXAFS spectrometers are analyzed. Examples of EXAFS spectra measured in the dispersive mode are given. C1 [Aksenov, V. L.] Kurchatov Inst, Petersburg Nucl Phys Inst, Natl Res Ctr, Gatchina 188300, Russia. [Aksenov, V. L.; Tyutyunnikov, S. I.; Shalyapin, V. N.] Joint Inst Nucl Res, Dubna 141980, Russia. [Belyaev, A. D.; Artemiev, A. N.; Kirillov, B. F.; Kovalchiuk, M. V.; Demkiv, A. A.; Knyazev, G. A.] Kurchatov Inst, Natl Res Ctr, Moscow 123098, Russia. [Artemiev, N. A.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Kovalchiuk, M. V.] St Petersburg State Univ, St Petersburg 199034, Russia. RP Shalyapin, VN (reprint author), Joint Inst Nucl Res, Dubna 141980, Russia. EM shal@sunse.jinr.ru FU Ministry of Education and Science of the Russian Federation [14.619.21.0002, RFMEFI61914X0002] FX The measurements were performed using the equipment of the National Research Center "Kurchatov Institute" partly financially supported by the Ministry of Education and Science of the Russian Federation Agreement of August 15, 2014 no. 14.619.21.0002 (project no. RFMEFI61914X0002). NR 9 TC 0 Z9 0 U1 0 U2 0 PU PLEIADES PUBLISHING INC PI MOSCOW PA PLEIADES PUBLISHING INC, MOSCOW, 00000, RUSSIA SN 1547-4771 EI 1531-8567 J9 PHYS PART NUCLEI LET JI Phys. Part. Nuclei Lett. PD JAN PY 2017 VL 14 IS 1 BP 123 EP 131 DI 10.1134/S1547477117010022 PG 9 WC Physics, Particles & Fields SC Physics GA EO1CG UT WOS:000396434600013 ER PT J AU Stepanenko, YY Kurilin, AS Podolsky, SV AF Stepanenko, Yu. Yu. Kurilin, A. S. Podolsky, S. V. TI Increase in the Detection Efficiency for the K-L(0) -> pi(VV)-V-0 Decay in the E391 experiment SO PHYSICS OF PARTICLES AND NUCLEI LETTERS LA English DT Article AB One of the main aims of the.391 experiment data analysis is to attain the calculated level of the setup sensitivity to the rare K-L(0) -> pi(VV)-V-0 decay. To this end, we have performed a repeated analysis of the collected data, which has resulted in a 65% increase in sensitivity when compared to the standard E391 data analysis. In this work we present the main concept of the data re-analysis that has allowed an increase in the E391 setup sensitivity and describe in general the methods used. C1 [Stepanenko, Yu. Yu.; Kurilin, A. S.] Joint Nucl Res Inst, Dubna 141980, Moscow Oblast, Russia. [Stepanenko, Yu. Yu.] Gomel State Univ, Gomel 246019, Byelarus. [Podolsky, S. V.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Stepanenko, YY (reprint author), Joint Nucl Res Inst, Dubna 141980, Moscow Oblast, Russia.; Stepanenko, YY (reprint author), Gomel State Univ, Gomel 246019, Byelarus. EM yystepanenko@gmail.com NR 9 TC 0 Z9 0 U1 0 U2 0 PU PLEIADES PUBLISHING INC PI MOSCOW PA PLEIADES PUBLISHING INC, MOSCOW, 00000, RUSSIA SN 1547-4771 EI 1531-8567 J9 PHYS PART NUCLEI LET JI Phys. Part. Nuclei Lett. PD JAN PY 2017 VL 14 IS 1 BP 168 EP 174 DI 10.1134/S154747711606008X PG 7 WC Physics, Particles & Fields SC Physics GA EO1CG UT WOS:000396434600019 ER PT J AU Tartaglio, V Rennie, EA Cahoon, R Wang, G Baidoo, E Mortimer, JC Cahoon, EB Scheller, HV AF Tartaglio, Virginia Rennie, Emilie A. Cahoon, Rebecca Wang, George Baidoo, Edward Mortimer, Jennifer C. Cahoon, Edgar B. Scheller, Henrik V. TI Glycosylation of inositol phosphorylceramide sphingolipids is required for normal growth and reproduction in Arabidopsis SO PLANT JOURNAL LA English DT Article DE glycosyl inositol phosphorylceramides; glucuronosyltransferase; IPUT1; sphingolipid; pollen tube growth; Arabidopsis thaliana ID PROGRAMMED CELL-DEATH; DETERGENT-RESISTANT MEMBRANES; TANDEM MASS-SPECTROMETRY; POLLEN-TUBE GUIDANCE; F-SP LYCOPERSICI; SALICYLIC-ACID; SERINE PALMITOYLTRANSFERASE; PLANT SPHINGOLIPIDS; DISEASE RESISTANCE; FUMONISIN B-1 AB Sphingolipids are a major component of plant plasma membranes and endomembranes, and mediate a diverse range of biological processes. Study of the highly glycosylated glycosyl inositol phosphorylceramide (GIPC) sphingolipids has been slow as a result of challenges associated with the extractability of GIPCs, and their functions in the plant remain poorly characterized. We recently discovered an Arabidopsis GIPC glucuronosyltransferase, INOSITOL PHOSPHORYLCERAMIDE GLUCURONOSYLTRANSFERASE 1 (IPUT1), which is the first enzyme in the GIPC glycosylation pathway. Plants homozygous for the iput1 loss-of-function mutation were unobtainable, and so the developmental effects of reduced GIPC glucuronosylation could not be analyzed in planta. Using a pollen-specific rescue construct, we have here isolated homozygous iput1 mutants. The iput1 mutants show severe dwarfism, compromised pollen tube guidance, and constitutive activation of salicyclic acid-mediated defense pathways. The mutants also possess reduced GIPCs, increased ceramides, and an increased incorporation of short-chain fatty acids and dihydroxylated bases into inositol phosphorylceramides and GIPCs. The assignment of a direct role for GIPC glycan head groups in the impaired processes in iput1 mutants is complicated by the vast compensatory changes in the sphingolipidome; however, our results reveal that the glycosylation steps of GIPC biosynthesis are important regulated components of sphingolipid metabolism. This study corroborates previously suggested roles for GIPC glycans in plant growth and defense, suggests important roles for them in reproduction and demonstrates that the entire sphingolipidome is sensitive to their status. C1 [Tartaglio, Virginia; Rennie, Emilie A.; Wang, George; Baidoo, Edward; Mortimer, Jennifer C.; Scheller, Henrik V.] Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Tartaglio, Virginia; Rennie, Emilie A.; Wang, George; Baidoo, Edward; Mortimer, Jennifer C.; Scheller, Henrik V.] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. [Rennie, Emilie A.; Cahoon, Rebecca; Cahoon, Edgar B.] Univ Nebraska, Ctr Plant Sci Innovat, Lincoln, NE 68588 USA. [Rennie, Emilie A.; Cahoon, Rebecca; Cahoon, Edgar B.] Univ Nebraska, Dept Biochem, Lincoln, NE 68588 USA. [Scheller, Henrik V.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. RP Scheller, HV (reprint author), Joint BioEnergy Inst, Emeryville, CA 94608 USA.; Scheller, HV (reprint author), Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA.; Scheller, HV (reprint author), Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. EM hscheller@lbl.gov OI Mortimer, Jenny/0000-0001-6624-636X FU U.S.Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]; National Science Foundation [MCB-1158500]; Life Sciences Research Foundation fellowship from the Gordon and Betty Moore Foundation 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, and by the National Science Foundation (MCB-1158500 to E.B.C.).E.A.R.was supported by a Life Sciences Research Foundation fellowship from the Gordon and Betty Moore Foundation.We thank Dr Mi Yeon Lee for assistance with plant maintenance.The authors have no conflicts of interest to declare. NR 87 TC 0 Z9 0 U1 4 U2 4 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0960-7412 EI 1365-313X J9 PLANT J JI Plant J. PD JAN PY 2017 VL 89 IS 2 BP 278 EP 290 DI 10.1111/tpj.13382 PG 13 WC Plant Sciences SC Plant Sciences GA EN2AB UT WOS:000395810600008 PM 27643972 ER PT B AU Menon, NC Kruizenga, AM Alvine, KJ San Marchi, C Nissen, A Brooks, K AF Menon, Nalini C. Kruizenga, Alan M. Alvine, Kyle J. San Marchi, Chris Nissen, April Brooks, Kriston BE Ren, W Zhu, XK Duncan, A TI BEHAVIOUR OF POLYMERS IN HIGH PRESSURE ENVIRONMENTS AS APPLICABLE TO THE HYDROGEN INFRASTRUCTURE SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 6B LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div DE Polymers; high pressure hydrogen environment; hydrogen infrastructure; FCVs; pressure gradients; test methodologies; polymer properties AB Polymeric materials have played a significant role in the adoption of a multi-materials approach towards the development of a safe and cost-effective solution for hydrogen fuel storage in Fuel Cell Vehicles (FCVs). Numerous studies exist with regards to the exposure of polymeric materials to gaseous hydrogen as applicable to the hydrogen infrastructure and related compression, storage, delivery, and dispensing operations of hydrogen at fueling stations. However, the behavior of these soft materials under high pressure hydrogen environments has not been well understood. This study involves exposure of select thermoplastic and elastomeric polymers to high pressure hydrogen (70-100 MPa) under static, isothermal, and isobaric conditions followed by characterization of physical properties and mechanical performance. Special attempt has been made to explain hydrogen effects on polymer properties in terms of polymer structure-property relationships, and also understand the influential role played by additives such as fillers, plasticizers, and processing aids in polymers exposed to hydrogen. Efforts have also been focused on deriving suitable conditions of static testing in high pressure hydrogen environments as a valuable part of developing a suitable test methodology for such systems. Understanding the relationships between polymer composition and microstructure, time of exposure, rate of depressurization, purge and exposure conditions, etc. in this simple study will help better define the test parameters for upcoming high pressure cycling experiments in hydrogen. C1 [Menon, Nalini C.; Kruizenga, Alan M.; Nissen, April] Sandia Natl Labs, Dept Chem Mat, Livermore, CA 94550 USA. [Alvine, Kyle J.; Brooks, Kriston] Pacific Northwest Natl Lab, Richland, WA 99354 USA. [San Marchi, Chris] Sandia Natl Labs, Hydrogen & Mat Sci, Livermore, CA 94550 USA. RP Menon, NC (reprint author), Sandia Natl Labs, Dept Chem Mat, Livermore, CA 94550 USA. EM ncmenon@sandia.gov; amkruiz@sandia.gov; kyle.alvine@pnnl.gov; cwsanma@sandia.gov; anissen@sandia.gov; kriston.brooks@pnnl.gov FU DOE's Fuel Cell Technologies Office FX The above work was made possible by funding provided by DOE's Fuel Cell Technologies Office under the Hydrogen and Fuel Cell program (Hydrogen Safety Codes and Standards). NR 18 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 978-0-7918-5043-5 PY 2017 AR V06BT06A037 PG 16 WC Engineering, Mechanical SC Engineering GA BH0PJ UT WOS:000395838500037 ER PT B AU Prowant, MS Denslow, KM Moran, TL Jacob, RE Hartman, TS Crawford, SL Mathews, R Neill, KJ Cinson, AD AF Prowant, Matthew S. Denslow, Kayte M. Moran, Traci L. Jacob, Richard E. Hartman, Trenton S. Crawford, Susan L. Mathews, Royce Neill, Kevin J. Cinson, Anthony D. BE Ren, W Zhu, XK Duncan, A TI EVALUATION OF ULTRASONIC PHASED-ARRAY FOR DETECTION OF PLANAR FLAWS IN HIGH-DENSITY POLYETHYLENE (HDPE) BUTT-FUSION JOINTS SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 6B LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div AB The desire to use high-density polyethylene (HDPE) piping in buried Class 3 service and cooling water systems in nuclear power plants is primarily motivated by the material's high resistance to corrosion relative to that of steel alloys. The rules for construction of Class 3 BDPE pressure piping systems were originally published as an alternative to the American Society of Mechanical Engineers Boiler and Pressure Vessel Code (ASME BPVC) in ASME Code Case N-755 and were recently incorporated into the ASME BPVC Section III as Mandatory Appendix XXVI (2015 Edition). The requirements for HDPE examination are guided by criteria developed for metal pipe and are based on industry-led HDPE research and conservative calculations. Before HDPE piping will be generically approved for use in U.S. nuclear power plants,. the U.S. Nuclear Regulatory Commission (NRC) must have independent verification of industry-led research used to develop ASME BPVC rules for HDPE piping. With regard to examination, the reliability of volumetric inspection techniques in detecting fusion joint fabrication flaws against Code requirements needs to be confirmed. As such, confirmatory research was performed at the Pacific Northwest National Laboratory (PNNL) from 2012 to 2015 to assess the ability of phased-array ultrasonic testing (PA-UT) as a nondestructive evaluation (NDE) technique to detect planar flaws, represented by implanted stainless steel discs, within HDPE thermal butt-fusion joints. All HDPE material used in this study was commercially dedicated, 305 mm (12.0 in.) nominal diameter, dimension ratio (DR) 11, PE4710 pipe manufactured with Code-conforming resins, and fused by a qualified and experienced operator. Thermal butt-fusion joints were fabricated in accordance with or intentionally outside the standard fusing procedure specified in ASME BPVC. The implanted disc diameters ranged from 0.8-2.2 mm (0.03-0.09 in.) and the post-fabrication positions of the discs within the fusion joints.were verified using nolinal- and angled-incidence X-ray radiography. Ultrasonic volumetric examinations were performed with the weld beads intact and the PA-UT probes operating in the standard transmit-receive longitudinal (TRL) configuration. The effects of probe aperture on the ability to detect the discs were evaluated using 128-, 64-, and 32-element PA-UT probe configurations. Results of the examinations for each of the three apertures used in this study will be discussed and compared based on disc detection using standard amplitude based signal analysis that would typically be used with the ultrasonic volumetric examination methods found in ASME BPVC. C1 [Prowant, Matthew S.; Denslow, Kayte M.; Moran, Traci L.; Jacob, Richard E.; Hartman, Trenton S.; Crawford, Susan L.; Mathews, Royce; Neill, Kevin J.] Pacific Northwest Natl Lab, Richland, WA 99354 USA. [Cinson, Anthony D.] US Nucl Regulatory Commiss, Washington, DC 20555 USA. RP Prowant, MS (reprint author), Pacific Northwest Natl Lab, Richland, WA 99354 USA. FU U.S. Nuclear Regulatory Commission under U.S. Department of Energy [DE-AC05-76RL01830]; NRC JCN [V6230]; Mr. Anthony Cinson and Ms. Carol Nove, Program Monitors FX The authors would like to acknowledge Doug Munson of the Electric Power Research Institute and Tim Adams of Stevenson & Associates for supplying commercial-grade dedicated PE4710 pipe material, and ISCO Industries for fabricating the thermal butt-fusion joints. This research was sponsored by the U.S. Nuclear Regulatory Commission under U.S. Department of Energy Contract DE-AC05-76RL01830; NRC JCN V6230; Mr. Anthony Cinson and Ms. Carol Nove, Program Monitors. NR 3 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 978-0-7918-5043-5 PY 2017 AR V06BT06A051 PG 8 WC Engineering, Mechanical SC Engineering GA BH0PJ UT WOS:000395838500051 ER PT B AU Rebak, RB Terrani, KA Fawcett, RM AF Rebak, Raul B. Terrani, Kurt A. Fawcett, Russ M. BE Ren, W Zhu, XK Duncan, A TI FeCrAl ALLOYS FOR ACCIDENT TOLERANT FUEL CLADDING IN LIGHT WATER REACTORS SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 6B LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div ID LWRS AB The goal of the U.S. Department of Energy (DOE) Accident Tolerant Fuel Program (ATF) for light water reactors (LWR) is to identify alternative fuel system technologies to further enhance the safety of commercial nuclear power plants. An ATF fuel system would endure loss of cooling in the reactor for a considerably longer period of time than the current systems. The General Electric (GE) and Oak Ridge National Laboratory (ORNL) ATF design concept utilizes an iron chromium -aluminum (FeCrAl) alloy material as fuel rod cladding in combination with uranium dioxide (UO2) fuel pellets currently in use, resulting in a fuel assembly that leverages the performance of existing/current LWR fuel assembly designs and infrastructure with improved accident tolerance. Significant testing was performed in the last three years to characterize FeCrAl alloys for cladding applications, both under normal operation conditions of the reactor and under accident conditions. This article is a state of the art description of the concept. C1 [Rebak, Raul B.] GE Global Res, Schenectady, NY 12309 USA. [Terrani, Kurt A.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Fawcett, Russ M.] Global Nucl Fuel Amer, Wilmington, NC USA. RP Rebak, RB (reprint author), GE Global Res, Schenectady, NY 12309 USA. FU GE Global Research; Department of Energy [National Nuclear Security Administration] [DE-NE0008221]; United States Government FX The financial support of Kelly Fletcher and Steve Duclos of GE Global Research is gratefully acknowledged.; This material is based upon work supported by the Department of Energy [National Nuclear Security Administration] under Award Number DE-NE0008221. This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. NR 23 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 978-0-7918-5043-5 PY 2017 AR V06BT06A009 PG 8 WC Engineering, Mechanical SC Engineering GA BH0PJ UT WOS:000395838500009 ER PT B AU Ronevich, JA Somerday, BP AF Ronevich, Joe A. Somerday, Brian P. BE Ren, W Zhu, XK Duncan, A TI HYDROGEN EFFECTS ON FATIGUE CRACK GROWTH RATES IN PIPELINE STEEL WELDS SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 6B LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div ID GASEOUS-HYDROGEN AB Fatigue crack growth rate (da/dN) versus stress intensity factor range (Delta K) relationships were measured for various grades of pipeline steel along with their respective welds in high pressure hydrogen. Tests were conducted in both 21 MPa hydrogen gas and a reference environment (e.g. air) at room temperature. Girth welds fabricated by arc welding and friction stir welding processes were examined in X65 and X52 pipeline grades, respectively. Results showed accelerated fatigue crack growth rates for all tests in hydrogen as compared to tests in air. Modestly higher hydrogen-assisted crack growth rates were observed in the welds as compared to their respective base metals. The arc weld and friction stir weld exhibited similar fatigue crack growth behavior suggesting similar sensitivity to hydrogen. A detailed study of microstructure and fractography was performed to identify relationships between microstructure constituents and hydrogen accelerated fatigue crack growth. C1 [Ronevich, Joe A.] Sandia Natl Labs, Livermore, CA 94550 USA. [Somerday, Brian P.] Southwest Res Inst, San Antonio, TX USA. RP Ronevich, JA (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA. FU US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; US Department of Energy Fuel Cell Technologies Office through the Hydrogen Delivery sub-program FX The authors are grateful to I. Campbell for hydrogen pressure systems support, A. Gardea for metallographic preparation, and S. Vitale and R. Nishimoto for SEM imaging. Sandia is a multiprogram laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. This work was supported by the US Department of Energy Fuel Cell Technologies Office through the Hydrogen Delivery sub-program. The authors would also like to acknowledge Z. Feng of Oak Ridge National Laboratory for providing the X52 friction stir welded pipe. The United States Government retains, and by accepting the article for publication, the publisher acknowledges that the United States Government retains, a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this work, or allow others to do so, for United States Government purposes. 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 978-0-7918-5043-5 PY 2017 AR V06BT06A035 PG 10 WC Engineering, Mechanical SC Engineering GA BH0PJ UT WOS:000395838500035 ER PT B AU Shi, JH Wei, LW Lam, PS AF Shi, Jinhua Wei, Liwu Lam, Poh-Sang BE Ren, W Zhu, XK Duncan, A TI FLAW STABILITY ANALYSIS OF SEMI-ELLIPTICAL SURFACE CRACKS IN CANISTERS UNDER THE INFLUENCE OF WELDING RESIDUAL STRESS SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 6B LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div AB Many stainless steel canisters for the dry storage of spent nuclear fuel are located in coastal regions. Because the heat treatment for relieving the welding residual stress is not required during fabrication, these canisters may be susceptible to chloride induced stress corrosion cracking due to the deliquescence of chloride-bearing marine salts or dust that enter the overpack system and deposit on the canister external surface. The NDE techniques and the associated delivery system are being developed to conduct periodic inservice inspections. The acceptance standards are needed to disposition findings should flaw-like indications be found. The instability crack lengths and depths for these flaws in the form of semi-elliptical shape near the welds are determined with R6 procedure. The cracks are subject to the canister design pressure and handling loads as well as the estimated welding residual stresses. C1 [Shi, Jinhua; Wei, Liwu] Amec Foster Wheeler, 19B Brighouse Court,Barnett Way, Gloucester GL4 3RT, England. [Lam, Poh-Sang] Savannah River Natl Lab, Mat Sci & Technol, Aiken, SC 29808 USA. RP Shi, JH (reprint author), Amec Foster Wheeler, 19B Brighouse Court,Barnett Way, Gloucester GL4 3RT, England. 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 978-0-7918-5043-5 PY 2017 AR V06BT06A066 PG 12 WC Engineering, Mechanical SC Engineering GA BH0PJ UT WOS:000395838500066 ER PT B AU Sindelar, RL Carter, JT Duncan, AJ Garcia-Diaz, BL Lam, PS Wiersma, BJ AF Sindelar, Robert L. Carter, Joe T. Duncan, Andrew J. Garcia-Diaz, Brenda L. Lam, Poh-Sang Wiersma, Bruce J. BE Ren, W Zhu, XK Duncan, A TI CHLORIDE-INDUCED STRESS CORROSION CRACK GROWTH UNDER DRY SALT CONDITIONS APPLICATION TO EVALUATE GROWTH RATES IN MULTIPURPOSE CANISTERS SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 6B LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div ID STAINLESS-STEEL CANISTER; SPENT NUCLEAR-FUEL; STORAGE AB The conditions of continued dry storage of the spent nuclear fuel in multipurpose canisters render the canisters, a component for confinement in dry storage cask systems, susceptible to chloride-induced stress corrosion cracking (SCC). The requisite conditions involve deposits of chloride bearing marine salts and/or dust that deliquesce on the external surface of the cooling canister to create brine at weld residual stress regions. The subcritical crack growth rate at this "dry salt" condition, investigated by several researchers, has shown a relatively slow growth rate compared to chloride-cracking under aqueous conditions. A new SCC growth rate test specimen configuration has been developed to enable an initially dried salt assemblage to deliquesce under temperature and humidity conditions to load the fatigue pre-cracked, wedge-opening-loaded (WOL) specimen with the brine and enable measurements of crack growth rate (da/dt) under falling stress intensity factor, KJ, conditions. The application of the results to a canister weldment with a residual stress profile to predict crack extension in time is described. The results are evaluated in terms of development of acceptance standards for this type of flaw, should SCC be identified and characterized through inservice inspection (ISI). C1 [Sindelar, Robert L.; Duncan, Andrew J.; Garcia-Diaz, Brenda L.; Lam, Poh-Sang; Wiersma, Bruce J.] Savannah River Natl Lab, Mat Sci & Technol, Aiken, SC 29808 USA. [Carter, Joe T.] Savannah River Natl Lab, Nucl Programs, Aiken, SC 29808 USA. RP Sindelar, RL (reprint author), Savannah River Natl Lab, Mat Sci & Technol, Aiken, SC 29808 USA. EM robert.sindelar@srnl.doe.gov; joe.carter@srs.gov; andrew.duncan@srnl.doe.gov; brenda.garcia@srnl.doe.gov; ps.lam@srnl.doe.gov; bruce.wiersma@srnl.doe.gov FU Nuclear Fuel Storage and Transportation (NFST) Planning Project; Used Fuel Disposition (UFD) Campaign under the U.S. Department of Energy, Office of Nuclear Energy; Savannah River Nuclear Solutions, LLC under U.S. Department of Energy [DE-AC09-08SR22470] FX This work at the Savannah River National Laboratory was sponsored by the Nuclear Fuel Storage and Transportation (NFST) Planning Project, and by the Used Fuel Disposition (UFD) Campaign under the U.S. Department of Energy, Office of Nuclear Energy; and by the Savannah River Nuclear Solutions, LLC under Contract No. DE-AC09-08SR22470 with the U.S. Department of Energy. 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 978-0-7918-5043-5 PY 2017 AR V06BT06A065 PG 7 WC Engineering, Mechanical SC Engineering GA BH0PJ UT WOS:000395838500065 ER PT B AU Smith, DB Frame, BJ Anovitz, LM Makselon, C AF Smith, D. Barton Frame, Barbara J. Anovitz, Lawrence M. Makselon, Christopher BE Ren, W Zhu, XK Duncan, A TI FEASIBILITY OF USING GLASS-FIBER-REINFORCED POLYMER PIPELINES FOR HYDROGEN DELIVERY SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 6B LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div ID DURABILITY; TESTS AB Pipelines are a practicable means for delivering large quantities of gaseous hydrogen over long distances and for,distributing it as a transportation fuel at fueling stations in urban and rural settings. Glass-fiber-reinforced polymer (GFRP) pipelines are a promising alternative to the present-day use of low-alloy steel in pipelines for hydrogen transmission. GFRP pipelines offer advantages of lower capital cost and improved lifecycle performance, compared to steel pipelines. The technical challenges for adapting GRFP pipeline technology from oil and natural gas transmission, where it is in extensive service worldwide, to hydrogen transmission consists of evaluating the hydrogen compatibility of the constituent. materials and composite construction, identifying the advantages and challenges of the various manufacturing methods, testing polymeric liners and pipelines to determine hydrogen permeability and leak rates, selecting options for pipeline joining technologies, establishing the necessary modifications to existing codes and standards to validate the safe and reliable implementation of the pipeline. We performed examined the technical feasibility of using a commercially available spoolable glass-fiber-reinforced polymer (GFRP) pipeline for hydrogen transmission. We used an accelerated aging process based on the Arrhenius model to screen for hydrogen-induced damage in the pipeline and in the pipeline's constituent materials. We also measured hydrogen leakage rates in short lengths of the pipeline. The accelerated aging process involved immersing GRFP pipeline specimens in pipeline-pressure hydrogen (6.9 MPa/1000 psi) at an elevated temperature (60 degrees C) to promote an accelerated interaction of hydrogen with the pipeline structure. To assess specific effects on the constituent materials in the pipeline, specimens of fiberglass rovings, resin matrix and liner materials were immersed together with the pipeline specimens, and specimens of all types were subjected to either a one-month or an eight month exposure to hydrogen at the elevated temperature. At the conclusion of each exposure interval the pipeline specimens were evaluated for degradation using hydrostatic burst pressure tests to assess the overall integrity of the structure, compression tests to assess the integrity of the polymer matrix, and bend testing to assess the integrity of the laminate. The results of these tests were compared to the results obtained from identical tests performed on un-conditioned specimens from the same manufacturing run. Tensile tests and dynamic mechanical analysis were performed on multiple specimens of constituent materials. We measured the hydrogen leak rate in GFRP pipeline lined with pipeline-grade high-density polyethylene (PE-3408). The thickness of the liner was 0.526 cm and its inside diameter was 10.1 cm. The hydrogen pressurization during the leak rate measurements was 10.3 MPa (1500 psia) - the maximum recommended pressure - and all measurements were done at ambient temperatures in an air-conditioned laboratory. The pipeline was closed on each end using a steel cap with elastomer (O-ring) seals. The leak rate was calculated from the temperature-compensated pressure decay curve. Changes in pipeline volume that occurred due to pressure-induced dimensional changes in the pipeline length and circumference were measured using strain gauge sensors. These volumetric changes occurred at the earliest measurement times and diminished to near zero at the long measurement times during which the steady-state leak rate was determined. Leak rate measurements in three different lengths of pipeline yielded a leak rate was significantly lower than the predicted rate from the standard analytical model for a cylindrical vessel. C1 [Smith, D. Barton; Frame, Barbara J.; Anovitz, Lawrence M.] Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. [Makselon, Christopher] NOV Fiberglass Syst, Houston, TX USA. RP Smith, DB (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. FU US Department of Energy [DE-AC05-00OR22725] FX This research was performed at the Oak Ridge National Laboratory, which is managed by UT-Battelle, LLC, for the US Department of Energy under Contract No. DE-AC05-00OR22725. 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 978-0-7918-5043-5 PY 2017 AR V06BT06A036 PG 8 WC Engineering, Mechanical SC Engineering GA BH0PJ UT WOS:000395838500036 ER PT B AU Zhang, L An, B Iijima, T San Marchi, C AF Zhang, Lin An, Bai Iijima, Takashi San Marchi, Chris BE Ren, W Zhu, XK Duncan, A TI EFFECT OF GASEOUS HYDROGEN CHARGING ON NANOHARDNESS OF AUSTENITIC STAINLESS STEELS SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 6B LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div ID ELECTROCHEMICAL NANOINDENTATION; HYDROGEN/DEFORMATION INTERACTION; PLASTICITY AB Understanding of hydrogen effect on local mechanical properties of metals is important for understanding hydrogen embrittlement mechanisms. The effect of thermal gaseous hydrogen precharging on the nanomechanics of SUS310S and SUS304 austenitic stainless steels has been investigated using a combination of nanoindentation and atomic force microscopy (AFM). It is observed that hydrogen precharging decreases the first excursion load in load versus displacement curves and enhances the slip steps around indentations for both the materials, which experimentally support the hydrogen-enhanced localized plasticity (HELP) mechanism. The nanohardness in SUS310S stable austenitic stainless steel is increased by hydrogen precharging while that in SUS304 metastable austenitic stainless steel is decreased by hydrogen precharging. The hydrogen-induced hardening in SUS310S and softening in SUS304 are discussed in terms of the hydrogen/deformation interaction and the effect of hydrogen on strain-induced martensite transformation. C1 [Zhang, Lin] Zhejiang Univ Technol, Hangzhou, Zhejiang, Peoples R China. [Zhang, Lin; An, Bai; Iijima, Takashi] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki, Japan. [San Marchi, Chris] Sandia Natl Labs, Livermore, CA USA. RP An, B (reprint author), Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki, Japan. EM zhlin@zjut.edu.cn; b.an@aist.go.jp; lijima-t@aist.go.jp; cwsanma@sandia.gov 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 978-0-7918-5043-5 PY 2017 AR V06BT06A028 PG 5 WC Engineering, Mechanical SC Engineering GA BH0PJ UT WOS:000395838500028 ER PT J AU Klippenstein, SJ AF Klippenstein, Stephen J. TI From theoretical reaction dynamics to chemical modeling of combustion SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Review DE Theoretical chemical kinetics; Ab initio electronic structure theory; Transition state theory; Master equation; Combustion chemistry ID TRANSITION-STATE THEORY; POTENTIAL-ENERGY SURFACE; PHENOMENOLOGICAL RATE COEFFICIENTS; LOW-TEMPERATURE COMBUSTION; PRODUCT BRANCHING RATIO; 2-DIMENSIONAL MASTER EQUATION; DENSITY-FUNCTIONAL GEOMETRIES; ACTIVE THERMOCHEMICAL TABLES; LAMINAR BURNING VELOCITIES; EXHAUST-GAS RECIRCULATION AB The chemical modeling of combustion treats the chemical conversion of hundreds of species through thousands of reactions. Recent advances in theoretical methodologies and computational capabilities have transformed theoretical chemical kinetics from a largely empirical to a highly predictive science. As a result, theoretical chemistry is playing an increasingly significant role in the combustion modeling enterprise. The accurate prediction of the temperature and pressure dependence of gas phase reactions requires state-of-theart implementations of a variety of theoretical methods: ab initio electronic structure theory, transition state theory, classical trajectory simulations, and the master equation. In this work, we illustrate the current stateof- the-art in predicting the kinetics of gas-phase reactions through sample calculations for some prototypical reactions central to combustion chemistry. These studies are used to highlight the success of theory, as well as its remaining challenges, through comparisons with experiments ranging from elementary reaction kinetics studies through to global observations such as flame speed measurements. The illustrations progress from the treatment of relatively simple abstraction and addition reactions, which proceed over a single transition state, through to the complexity of multiwell multichannel reactions that commonly occur in studies of the growth of polycyclic aromatic hydrocarbons. In addition to providing high quality rate prescriptions for combustion modelers, theory will be seen to indicate various shortcomings in the foundations of chemical modeling. Future progress in the fidelity of the chemical modeling of combustion will benefit from more widespread applications of theoretical chemical kinetics and from increasingly intimate couplings of theory, experiment, and modeling. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Klippenstein, Stephen J.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Klippenstein, SJ (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM sjk@anl.gov FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-AC02-06CH11357]; AITSTME project as part of the Predictive Theory and Modeling component of the Materials Genome Initiative; Argonne-Sandia Consortium on High Pressure Combustion Chemistry 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, and Biosciences under contract no. DE-AC02-06CH11357. This support largely arose from our core Gas Phase Chemical Physics grant, with software development supported by the AITSTME project as part of the Predictive Theory and Modeling component of the Materials Genome Initiative, other collaborations with Sandia supported through the Argonne-Sandia Consortium on High Pressure Combustion Chemistry, and support for the propane ignition modeling through the Energy Frontier Research Center for Combustion Science, all within DOEBES. I also gratefully acknowledge numerous fruitful and enjoyable discussions with my colleagues, postdocs, and visiting faculty and students. Most notably, Jim Miller and Larry Harding have taught me all that I know about combustion chemistry and electronic structure theory, respectively. Jim has also been a partner in crime in our master equation developments, while Larry has joined with me in coupling ab initio electronic structure theory with dynamical theories. Ahren Jasper, whose work on nonadiabatic reactions and transport properties is reviewed here, was also the driving force behind our work on the two-dimensional master equation plus dynamics approach, and has generally contributed to the intellectual foundations of this work. Yuri Georgievskii has contributed through his deep knowledge of chemical physics and his high-level programming skills. The insight of these four scientists pervades this review. Mike Burke, Franklin Goldsmith, Nicole Labbe, Alexander Landera, and Marco Verdicchio have amply demonstrated Mike's facetious truism-postdocs are not students because they do not learn from their advisor, rather the advisor learns from them. Among other things, Mike and Franklin initiated our work on non-thermal effects in combustion, Mike developed his multiscale informatics approach, Nicole led the exploration of the effects of prompt dissociations, Franklin was largely responsible for our propyl oxidation and direct dynamics studies, Alex contributed to our knowledge of the chemistry in nitrogen containing systems, while Marco further developed and applied the two-dimensional master equation approach. The present research has also benefitted immensely from long-term interactions with Craig Taatjes, Joe Michael, Robert Tranter, and Nils Hansen whose experiments have repeatedly pushed forward the frontiers of our theoretical analyses. Finally, Raghu Sivaramakrishnan, Peter Glarborg, and Bill Green have led the way in a number of the modeling efforts summarized here, Alison Tomlin and Mike Davis have introduced me to the importance of understanding uncertainties, while Branko Ruscic has shown me the beauty and value of high accuracy thermochemistry, and interactions with Alex Mebel and Carlo Cavallotti are advancing my understanding of PAH chemistry. NR 288 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 77 EP 111 DI 10.1016/j.proci.2016.07.100 PG 35 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200004 ER PT J AU Zhang, F Nicolle, A Xing, LL Klippenstein, SJ AF Zhang, Feng Nicolle, Andre Xing, Lili Klippenstein, Stephen J. TI Recombination of aromatic radicals with molecular oxygen SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Hydrocarbon peroxy radicals; Aromatic radicals; Recombination reactions; Quantum chemical calculations; Variable reaction coordinate transition state theory ID 2ND-ORDER PERTURBATION-THEORY; PRODUCT BRANCHING RATIOS; RATE COEFFICIENTS; KINETICS; BENZYL; PHENYL; TEMPERATURE; OXIDATION; O-2; HYDROCARBONS AB The addition of molecular oxygen to hydrocarbon radicals yields peroxy radicals (ROO), which are cru-cial species in both atmospheric and combustion chemistry. For aromatic radicals there is little known about the recombination kinetics, especially for the high temperatures of relevance to combustion. Here, we have employed direct CASPT2 based variable reaction coordinate transition state theory to predict the high pressure recombination rates for four prototypical aromatic hydrocarbon radicals: phenyl, benzyl, 1-naphthyl, and 2-naphthyl. The variation in the predicted rates is discussed in relation to their molecular structure. The predicted rate coefficients are in reasonably satisfactory agreement with the limited experimental data and are expected to find utility in chemical modeling studies of PAH growth and oxidation. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Zhang, Feng; Xing, Lili] Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China. [Zhang, Feng; Nicolle, Andre; Klippenstein, Stephen J.] Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA. [Nicolle, Andre] IFP Energies Nouvelles, Inst Carnot IFPEN Transports Energie, 1&4 Ave Bois Preau, F-92852 Rueil Malmaison, France. RP Zhang, F (reprint author), Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China.; Zhang, F (reprint author), Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA. EM feng2011@ustc.edu.cn FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-AC02-06CH11357]; National Natural Science Foundation of China [21303173, 51376170] FX This material is based in part on work at Argonne supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under Contract no. DE-AC02-06CH11357. This work is also financially supported by National Natural Science Foundation of China under Grants 21303173 and 51376170. We gratefully acknowledge numerous constructive discussions with Yuri Georgievskii and Lawrence B. Harding. NR 33 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 169 EP 177 DI 10.1016/j.proci.2016.06.021 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200010 ER PT J AU Tranter, RS Jasper, AW Randazzo, JB Lockhart, JPA Porterfield, JP AF Tranter, Robert S. Jasper, Ahren W. Randazzo, John B. Lockhart, James P. A. Porterfield, Jessica P. TI Recombination and dissociation of 2-methyl allyl radicals: Experiment and theory SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Recombination; Resonance stabilization; Allyl; Methyl allyl; Equilibrium ID SHOCK-TUBE; CHEMICAL-KINETICS; COMBUSTION; ISOBUTENE; OXIDATION; ATOMS; CH4 AB The recombination and dissociation of the resonantly stabilized 2-methylallyl radical has been studied in a diaphragmless shock tube by laser schlieren densitometry (LS) over temperatures of 700-1350 K and pressures of 60-260 Torr. Both 2,5-dimethyl-1,5-hexadiene and the new low temperature precursor 3-methylbut3- enyl nitrite were used to generate 2-methylallyl radicals under these conditions. Rate coefficients were ob-tained for dissociation of the precursors, recombination of 2-methylallyl, and dissociation of 2-methylallyl by simulation of the LS profiles. The experiments are complemented by a priori theoretical calculations for both the recombination and dissociation of 2-methylallyl. The experimental results and theoretical predictions are in excellent agreement with one another. The calculated high pressure limit rate coefficient for recombination of 2-methylallyl is log(k(1)) = 14.737-0.641log T + 251.39/(2.303 xT) and that for dissociation of 2-methylallyl is log(k(3)) = 11.100-1.2295logT-28545/(2.303 xT). The uncertainties in k 1 and k 3 are estimated as factors of 1.5. Rate coefficients are provided over a broad range of pressures for chemical kinetic modeling. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Tranter, Robert S.; Randazzo, John B.; Lockhart, James P. A.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Jasper, Ahren W.] Sandia Natl Labs, Combust Res Facil, 70 East Ave, Livermore, CA 94550 USA. [Porterfield, Jessica P.] Univ Colorado, Sch Chem & Biochem, Boulder, CO 80309 USA. RP Tranter, RS (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM tranter@anl.gov FU Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, U.S. Department of Energy; United States Department of Energy [DE-AC04-94-AL85000]; National Science Foundation [CBET 1403979]; [DE-AC02-06CH11357] FX This work was performed under the auspices of the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, U.S. Department of Energy. The work at ANL was performed under Contract number DE-AC02-06CH11357. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract no. DE-AC04-94-AL85000. JPP is grateful to the National Science Foundation for support on contract CBET 1403979. We are grateful to Henry Curran and Chongwen Zhou of NUIG for sharing results of their calculations and to Xiao-Min Lin and Scott M. Brombosz at ANL for assistance with IR and NMR, respectively. NR 34 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 211 EP 218 DI 10.1016/j.proci.2016.06.040 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200015 ER PT J AU Li, XH Jasper, AW Zador, J Miller, JA Klippenstein, SJ AF Li, Xiaohu Jasper, Ahren W. Zador, Judit Miller, James A. Klippenstein, Stephen J. TI Theoretical kinetics of O + C2H4 SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Cvetanovic; Non-adiabatic transition state theory; RRKM ID TRANSITION-STATE THEORY; CROSSED MOLECULAR-BEAM; ETHYLENE-AIR MIXTURES; ELEVATED PRESSURES; CHEMICAL-REACTIONS; BRANCHING RATIOS; PRODUCT CHANNEL; ATOMIC OXYGEN; DYNAMICS; COMBUSTION AB The reaction of atomic oxygen with ethylene is a fundamental oxidation step in combustion and is prototypical of reactions in which oxygen adds to double bonds. For O-3 + C2H4 and for this class of reactions gen-erally, decomposition of the initial adduct via spin-allowed reaction channels on the triplet surface competes with intersystem crossing (ISC) and a set of spin-forbidden reaction channels on the ground-state singlet surface. The two surfaces share some bimolecular products but feature different intermediates, pathways, and transition states. The overall product branching is therefore a sensitive function of the ISC rate. The O-3 + C2H4 reaction has been extensively studied, but previous experimental work has not provided detailed branching information at elevated temperatures, while previous theoretical studies have employed empirical treatments of ISC. Here we predict the kinetics of O-3 + C2H4 using an ab initio transition state theory based master equation (AITSTME) approach that includes an a priori description of ISC. Specifically, the ISC rate is calculated using Landau-Zener statistical theory, consideration of the four lowest-energy electronic states, and a direct classical trajectory study of the product branching immediately after ISC. The present theoretical results are largely in good agreement with existing low-temperature experimental kinetics and molecular beam studies. Good agreement is also found with past theoretical work, with the notable exception of the predicted product branching at elevated temperatures. Above similar to 1000 K, we predict CH2CHO + H and CH2 + CH2O as the major products, which differs from the room temperature preference for CH3 + HCO (which is assumed to remain at higher temperatures in some models) and from the prediction of a previous detailed master equation study. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Li, Xiaohu; Jasper, Ahren W.; Zador, Judit] Combust Res Facil, Sandia Natl Labs, Livermore, CA 94551 USA. [Miller, James A.; Klippenstein, Stephen J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Jasper, AW (reprint author), Combust Res Facil, Sandia Natl Labs, Livermore, CA 94551 USA. EM ajasper@sandia.gov FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy; United States Department of Energy [DE-AC04-94-AL85000]; [DE-AC02-06CH11357] FX This work is supported by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract no. DE-AC04-94-AL85000. The work at Argonne was supported under Contract no. DE-AC02-06CH11357. Software development was supported by the AITSTME project as part of the Predictive Theory and Modeling component of the Materials Genome Initiative. NR 37 TC 2 Z9 2 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 219 EP 227 DI 10.1016/j.proci.2016.06.053 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200016 ER PT J AU Perry, JW Wagner, AF AF Perry, Jamin W. Wagner, Albert F. TI Pressure effects on the relaxation of an excited hydrogen peroxyl radical in an Argon bath SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Molecular dynamics; High pressure; Energy transfer; Hydrogen peroxy; Deactivating collisions ID COLLISIONAL ENERGY-TRANSFER; TRIATOMIC-MOLECULES; HO2 AB Molecular dynamics simulations were used to study the effect of pressure on the vibrational deactivation of HO2 embedded in an Ar bath gas at 800 K and at pressures ranging from 10 atm to 400 atm. The time dependent decay of vibrational energy is found to be poly-exponential for all of the simulated pressures. Plots of the relaxation rate constants as a function of density show deviation from the expected linear de-pendence at similar to 250 atm. A combinatorial multi-bath-gas collisional model suggests this deviation is due to the breakdown in the isolated binary collision approximation. Comparisons to studies with similar findings and additional considerations for understanding this behavior are discussed. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Perry, Jamin W.] Univ Missouri Columbia, Dept Chem, Columbia, MO 65211 USA. [Wagner, Albert F.] Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA. RP Wagner, AF (reprint author), Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA. EM wagner@anl.gov FU U.S. Army Research Office [W911NF-09-1-0199]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, U.S. Department of Energy [DE-AC02-06CH11357] FX This material is based upon work supported by the U.S. Army Research Office under Grant number W911NF-09-1-0199 (JP) and the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, U.S. Department of Energy under Contract no. DE-AC02-06CH11357 (AW). We thank D. Thompson for the initial idea, helpful discussions, and computer resources. NR 20 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 229 EP 236 DI 10.1016/j.proci.2016.06.054 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200017 ER PT J AU Randazzo, JB Annesley, CJ Bell, K Tranter, RS AF Randazzo, John B. Annesley, Christopher J. Bell, Kirsten Tranter, Robert S. TI A shock tube laser schlieren study of cyclopentane pyrolysis SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Cycloalkanes; Cyclopentane; Diaphragmless shock tube; Hydrocarbon pyrolysis ID THERMAL UNIMOLECULAR DECOMPOSITION; CYCLOHEXANE; 1,3,5-TRIOXANE; RADICALS; FUELS AB The dissociation of cyclopentane has been investigated in a diaphragmless shock tube with laser schlieren densitometry at nominal post-shock pressures, P-2, of 35, 70, 150, and 300 Torr and temperatures, T-2, of 1472-2074 K. These are the first experimental data reported in the high temperature fall-off regime for cyclopentane. The experimental density gradients were simulated using a chemical-kinetic model with good agreement between simulations and experiments. Rate coefficients for dissociation of cyclopentane were ob-tained and mechanistic details were elucidated. An RRKM model was developed to best fit the experimental results, and the rate coefficients calculated are: k(1(35 Torr)) = (7.93 +/- 3.96) x10(84) T-19.815 exp(-64366/T) s(-1), k(1(70 Torr)) = (4.79 +/- 2.39) x10(77) T-17.705 exp(-62316/T) s(-1), k(1(150 Torr)) = (2.42 +/- 1.21) x10(69) T-15.295 exp(-59862/T) s(-1), k(1 (300 Torr)) = (4.66 +/- 2.33) x10(61) T-13.065 exp(-57493/T) s(-1), and k(1 infinity = (1.69 +/- 0.85)) x10(16) T-0.005 exp(-42983/T). Results show that cyclopentane dissociation is similar to that of cyclohexane, and involves for mation of a biradical inter mediate. The high-pressure limit rates for cyclopentane dissociation are also compared with previous results in the literature and show good agreement with a study by Tsang (1978) [21]. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Randazzo, John B.; Annesley, Christopher J.; Bell, Kirsten; Tranter, Robert S.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Annesley, Christopher J.] Air Force Lab, Space Vehicles Directorate, 1451 Fourth St, Albuquerque, NM 87117 USA. [Bell, Kirsten] Duke Univ, Sch Med, Dept Biostat & Bioinformat, 8 Searle Ctr Dr, Durham, NC 27703 USA. RP Tranter, RS (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM tranter@anl.gov FU Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, U.S. Department of Energy [DE-AC02-06CH11357]; SULI program by the U.S. Department of Energy, Office of Science; SULI program by the U.S. Department of Energy, Office of Workforce Development for Teachers and Students FX This work was performed under the auspices of the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, U.S. Department of Energy, under contract number DE-AC02-06CH11357. KB was supported on the SULI program by the U.S. Department of Energy, Office of Science and Office of Workforce Development for Teachers and Students. NR 34 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 273 EP 280 DI 10.1016/j.proci.2016.05.038 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200022 ER PT J AU Wang, ZD Mohamed, SY Zhang, LD Moshammer, K Popolan-Vaida, DM Shankar, VSB Lucassen, A Ruwe, L Hansen, N Dagaut, P Sarathy, SM AF Wang, Zhandong Mohamed, Samah Y. Zhang, Lidong Moshammer, Kai Popolan-Vaida, Denisia M. Shankar, Vijai Shankar Bhavani Lucassen, Arnas Ruwe, Lena Hansen, Nils Dagaut, Philippe Sarathy, S. Mani TI New insights into the low-temperature oxidation of 2-methylhexane SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Auto-oxidation; Highly oxidized multifunctional molecules; Peroxides; Alternative isomerization; Synchrotron VUV photoionization mass spectrometry ID PRESSURE RATE RULES; N-ALKANES; IGNITION; COMBUSTION; GASOLINE; ISOMERS; HEPTANE; THERMODYNAMICS; CHEMISTRY; PATHWAYS AB In this work, we studied the low-temperature oxidation of a stoichiometric 2-methylhexane/O-2/Ar mixture in a jet-stirred reactor coupled with synchrotron vacuum ultraviolet photoionization molecular-beam mass spectrometry. The initial gas mixture was composed of 2% 2-methyhexane, 22% O-2 and 76% Ar and the pressure of the reactor was kept at 780 Torr. Low-temperature oxidation intermediates with two to five oxygen atoms were observed. The detection of C7H14O5 and C7H12O4 species suggests that a third O-2 addition process occurs in 2-methylhexane low-temperature oxidation. A detailed kinetic model was developed that describes the third O-2 addition and subsequent reactions leading to C7H14O5 (keto-dihydroperoxide and dihydroperoxy cyclic ether) and C7H12O4 (diketo-hydroperoxide and keto-hydroperoxy cyclic ether) species. The kinetics of the third O-2 addition reactions are discussed and model calculations were performed that reveal that third O-2 addition reactions promote 2-methylhexane auto-ignition at low temperatures. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Wang, Zhandong; Mohamed, Samah Y.; Shankar, Vijai Shankar Bhavani; Sarathy, S. Mani] King Abdullah Univ Sci & Technol, Clean Combust Res Ctr, Thuwal 239556900, Saudi Arabia. [Zhang, Lidong] Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China. [Moshammer, Kai; Hansen, Nils] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. [Popolan-Vaida, Denisia M.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Popolan-Vaida, Denisia M.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Lucassen, Arnas] Phys Tech Bundesanstalt, Bundesallee 100, D-38116 Braunschweig, Germany. [Ruwe, Lena] Univ Bielefeld, Dept Chem, D-33615 Bielefeld, Germany. [Dagaut, Philippe] CNRS, INSIS, 1C,Ave Rech Sci, F-45071 Orleans 2, France. RP Wang, ZD (reprint author), King Abdullah Univ Sci & Technol, Clean Combust Res Ctr, Thuwal 239556900, Saudi Arabia. EM zhandong.wang@kaust.edu.sa RI Hansen, Nils/G-3572-2012 FU King Abdullah University of Science and Technology (KAUST); Saudi Aramco under FUEL-COM program; National Key Scientific Instruments and Equipment Development Program of China [2012YQ22011305]; Department of Energy Gas Phase Chemical Physics Program at Lawrence Berkeley National Laboratory [DEAC02-05CH11231]; German DFG Project [Ko1363/31-1]; European Research Council [291049-2G-CSafe]; Sandia Corporation; Lockheed Martin Company; National Nuclear Security Administration [DE-AC04-94-AL85000]; Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DEAC02-05CH11231] FX This work was supported by: King Abdullah University of Science and Technology (KAUST) and Saudi Aramco under the FUEL-COM program; National Key Scientific Instruments and Equipment Development Program of China 2012YQ22011305; Department of Energy Gas Phase Chemical Physics Program at Lawrence Berkeley National Laboratory DEAC02-05CH11231; German DFG Project Ko1363/31-1; European Research Council under FP7/2007-2013/ERC Grant 291049-2G-CSafe; Sandia Corporation, a Lockheed Martin Company, and under National Nuclear Security Administration Contract DE-AC04-94-AL85000. 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. DEAC02-05CH11231. NR 27 TC 1 Z9 1 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 373 EP 382 DI 10.1016/j.proci.2016.06.085 PG 10 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200033 ER PT J AU Bourgeois, N Goldsborough, SS Vanhove, G Duponcheel, M Jeanmart, H Contino, F AF Bourgeois, Nicolas Goldsborough, S. Scott Vanhove, Guillaume Duponcheel, Matthieu Jeanmart, Herve Contino, Francesco TI CFD simulations of Rapid Compression Machines using detailed chemistry: Impact of multi-dimensional effects on the auto-ignition of the iso-octane SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Rapid Compression Machine; CFD; Detailed chemistry; Iso-octane ID DYNAMIC ADAPTIVE CHEMISTRY; CYLINDER HCCI ENGINE; COMBUSTION; MODEL; TABULATION; KNOCK AB In Rapid Compression Machines (RCM), several phenomena can induce inhomogeneities inside the reaction chamber. The benefits of using a creviced piston have been largely demonstrated through good agreement with the widely used adiabatic core assumption. Still, temperature inhomogeneities due to wall heat transfer cannot be avoided. These induce spatial variations in terms of chemical composition, potentially affecting the auto-ignition process. Mass transfer to the crevices during two-stage ignition is also a phenomenon that can influence the ignition process. In this study, we quantify the impact of multi-dimensional effects on the auto-ignition of the iso-octane by comparing 0-D and RANS simulations of the Argonne RCM. A detailed kinetic mechanism is employed, which makes this study the first to couple an accurate description of both the physical and chemical phenomena in an RCM context for such a complex fuel. It is found that the influence of the inhomogeneities on the ignition delay is globally marginal except for the lowest temperature condition explored where the diffusive transport of intermediate species and radicals plays a key role. The effect of mass transfer to the crevices does not affect significantly the auto-ignition delay under the test conditions. The sensitivity of the results to the turbulence level is also assessed and the results indicate that turbulence may only exert a minor influence on the auto-ignition delay. Comparison with the experimental data is good, and RANS simulation results are similar to those of the 0-D simulations. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Bourgeois, Nicolas; Duponcheel, Matthieu; Jeanmart, Herve] Catholic Univ Louvain, Inst Mech Mat & Civil Engn, B-1348 Louvain La Neuve, Belgium. [Bourgeois, Nicolas; Contino, Francesco] Vrije Univ Brussel, Dept Mech Engn, B-1050 Brussels, Belgium. [Bourgeois, Nicolas; Contino, Francesco] Vrije Univ Brussel, BURN Joint Res Grp, Brussels, Belgium. [Bourgeois, Nicolas; Contino, Francesco] Univ Libre Bruxelles, Brussels, Belgium. [Goldsborough, S. Scott] Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA. [Vanhove, Guillaume] Univ Lille 1 Sci & Technol, Physicochim Proc Combust & Atmosphere PC2A, Cite Sci, F-59655 Villeneuve Dascq, France. RP Bourgeois, N (reprint author), Catholic Univ Louvain, Inst Mech Mat & Civil Engn, B-1348 Louvain La Neuve, Belgium. EM nicolas.bourgeois@uclouvain.be OI Contino, Francesco/0000-0002-8341-4350 FU F.R.I.A. (Fonds pour la Recherche en Industrie et Agriculture) - Belgian french community F.R.S.-FNRS (Fonds de la Recherche Scientifique); F.R.S.-FNRS [2.5020.11] FX N. Bourgeois is supported by the F.R.I.A. (Fonds pour la Recherche en Industrie et Agriculture) fellowship funded by the Belgian french community F.R.S.-FNRS (Fonds de la Recherche Scientifique). Computational resources have been provided by the supercomputing facilities of the Universite catholique de Louvain (CISM/UCL) and the Consortium des Equipements de Calcul Intensif en Federation Wallonie-Bruxelles (CECI) funded by F.R.S.-FNRS under Grant No. 2.5020.11. NR 32 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 383 EP 391 DI 10.1016/j.proci.2016.08.064 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200034 ER PT J AU Zhang, YJ Somers, KP Mehl, M Pitz, WJ Cracknell, RF Curran, HJ AF Zhang, Yingjia Somers, Kieran P. Mehl, Marco Pitz, William J. Cracknell, Roger F. Curran, Henry J. TI Probing the antagonistic effect of toluene as a component in surrogate fuel models at low temperatures and high pressures. A case study of toluene/dimethyl ether mixtures SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Shock tube; Rapid compression machine; Ignition delay time; Toluene; Dimethyl ether ID RAPID COMPRESSION MACHINE; SHOCK-TUBE; DIMETHYL ETHER; ISO-OCTANE/AIR; IGNITION DELAY; AUTO-IGNITION; OXIDATION; PYROLYSIS; AUTOIGNITION; BENZENE AB There is a dearth of experimental data which examine the fundamental low-temperature ignition (T < 900 K) behavior of toluene resulting in a lack of data for the construction, validation, and interpretation of chemical kinetic models for commercial fuels. In order to gain a better understanding of its combustion chemistry, dimethyl ether (DME) has been used as a radical initiator to induce ignition in this highly knock resistant aromatic, and its influence on the combustion of toluene ignition was studied in both shock tube and rapid compression machines as a function of temperature (624-1459 K), pressure (20-40 atm), equivalence ratio (0.5-2.0), and blending ratio (100% toluene, 76% toluene (76T/24D), 58% toluene (58T/42D), 26% toluene (26T/74D) and 100% DME). Several literature chemical kinetic models are used to interpret our experimental results. For mixtures containing high concentrations of toluene at low-temperatures none of these are capable of reproducing experiment. This implies an incomplete understanding of the low-temperature oxidation pathways which control its ignition in our experimental reactors, and by extension, in spark-(SI) and compression-ignition (CI) engines, and an updated detailed chemical kinetic model is presented for engineering applications. Model analyses indicate that although the initial fate of the fuel is dominated by single-step H-atom abstraction reactions from both the benzylic and phenylic sites, the subsequent fate of the allylic and vinylic radicals formed is much more complex. Further experimental and theoretical endeavors are required to gain a holistic qualitative and quantitative chemical kinetics based understanding of the combustion of pure toluene, toluene blends, and commercial fuels containing other aromatic components, at temperatures of relevance to SI and CI engines. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Zhang, Yingjia; Somers, Kieran P.; Curran, Henry J.] Natl Univ Ireland, Combust Chem Ctr, Galway, Ireland. [Zhang, Yingjia] Xi An Jiao Tong Univ, State Key Lab Multiphase Flow Power Engn, Xian 710049, Peoples R China. [Somers, Kieran P.; Cracknell, Roger F.] Shell Global Solut, Chester, Cheshire, England. [Mehl, Marco; Pitz, William J.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Zhang, YJ (reprint author), Natl Univ Ireland, Combust Chem Ctr, Galway, Ireland. EM YINGJIA.ZHANG@nuigalway.ie FU European Commission [PIAP-GA-2013-610897]; National Natural Science Foundation of China [91541115]; U.S. Department of Energy, Vehicle Technologies Office; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX The work at NUI Galway was supported by the European Commission Marie Curie Transfer of Knowledge Scheme (FP7) pursuant to Contract PIAP-GA-2013-610897 GENFUEL. The work at Xi'an Jiaotong University was supported by the National Natural Science Foundation of China (No. 91541115). The work at LLNL was supported by the U.S. Department of Energy, Vehicle Technologies Office (program managers Gurpreet Singh and Leo Breton) and performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 45 TC 2 Z9 2 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 413 EP 421 DI 10.1016/j.proci.2016.06.190 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200037 ER PT J AU Sun, WY Yang, B Hansen, N Moshammer, K AF Sun, Wenyu Yang, Bin Hansen, Nils Moshammer, Kai TI The influence of dimethoxy methane (DMM)/dimethyl carbonate (DMC) addition on a premixed ethane/oxygen/argon flame SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Dimethoxy methane (DMM); Dimethyl carbonate (DMC); Flame intermediates; Blended fuel; Mass spectrometry ID LOW-PRESSURE FLAMES; MASS-SPECTROMETER; OXYGENATED FUELS; ETHANOL ADDITION; RADICALS; HYDROCARBON; COMBUSTION; CHEMISTRY AB Two series of laminar premixed flames fueled by ethane-oxygenate-argon mixtures, in which ethane was incrementally replaced with either dimethoxy methane (DMM) or dimethyl carbonate (DMC) by mole fractions of 25%, 50% and 75%, were investigated at a fixed carbon to oxygen ratio (C/O) of 0.50 and a pressure of 40 mbar. Mole fractions for flame species were obtained by employing molecular-beam mass spectrometry with synchrotron vacuum ultraviolet light for ionization. A detailed kinetic model including the chemistry of ethane, DMM and DMC was constructed and tested against the flame measurements. The effects of the ad-dition of oxygenates to the species pool were studied, especially considering peak mole fractions of harmful emissions and relevant intermediates. The results indicate that the variation behaviors are mainly related to "volume effects" without strong chemical interactions between the fuel pairs. DMM and DMC show com-parable performance in inhibiting soot precursors with the same addition amount. Formaldehyde is a major oxygenated emission in both flame series, almost linearly increasing with the addition of DMM or DMC, which is the consequence of the structural and kinetic characteristics of both oxygenates. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Sun, Wenyu; Yang, Bin] Tsinghua Univ, Dept Thermal Engn, Ctr Combust Energy, Beijing 100084, Peoples R China. [Sun, Wenyu; Yang, Bin] Tsinghua Univ, Key Lab Thermal Sci & Power Engn MOE, Beijing 100084, Peoples R China. [Hansen, Nils; Moshammer, Kai] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. RP Yang, B (reprint author), Tsinghua Univ, Dept Thermal Engn, Ctr Combust Energy, Beijing 100084, Peoples R China. EM byang@tsinghua.edu.cn RI Yang, Bin/A-7158-2008; Hansen, Nils/G-3572-2012 OI Yang, Bin/0000-0001-7333-0017; FU National Natural Science Foundation of China [91541113, U1332208]; U.S. Department of Energy (USDOE), Office of Basic Energy Sciences (BES) [DE-AC04-94-AL85000]; Office of Science, BES, USDOE [DE-AC02-05CH11231]; National Nuclear Security Administration [DE-AC04-94-AL85000] FX This work is supported by the National Natural Science Foundation of China (91541113, U1332208). N.H. and K.M. are supported by the U.S. Department of Energy (USDOE), Office of Basic Energy Sciences (BES) under grant no. DE-AC04-94-AL85000. We thank the expert technical assistance of Paul Fugazzi and model analysis assistance of Shuang Li. The Advanced Light Source is supported by the Director, Office of Science, BES, USDOE under contract no. DE-AC02-05CH11231. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under contract no. DE-AC04-94-AL85000. NR 32 TC 1 Z9 1 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 449 EP 457 DI 10.1016/j.proci.2016.06.145 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200041 ER PT J AU Al Rashidi, MJ Thion, S Togbe, C Dayma, G Mehl, M Dagaut, P Pitz, WJ Zador, J Sarathy, SM AF Al Rashidi, Mariam J. Thion, Sebastien Togbe, Casimir Dayma, Guillaume Mehl, Marco Dagaut, Philippe Pitz, William J. Zador, Judit Sarathy, S. Mani TI Elucidating reactivity regimes in cyclopentane oxidation: Jet stirred reactor experiments, computational chemistry, and kinetic modeling SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Cyclopentane; Jet stirred rector; Species profiles; Modeling ID SHOCK-TUBE; TEMPERATURE OXIDATION; CYCLOHEXANE; RADICALS; DECOMPOSITION; IGNITION; AUTOIGNITION; METHYLCYCLOHEXANE; HYDROCARBONS; PRESSURES AB This study is concerned with the identification and quantification of species generated during the combustion of cyclopentane in a jet stirred reactor (JSR). Experiments were carried out for temperatures between 740 and 1250 K, equivalence ratios from 0.5 to 3.0, and at an operating pressure of 10 atm. The fuel con-centration was kept at 0.1% and the residence time of the fuel/O-2/N-2 mixture was maintained at 0.7 s. The reactant, product, and intermediate species concentration profiles were measured using gas chromatography and Fourier transform infrared spectroscopy. The concentration profiles of cyclopentane indicate inhibition of reactivity between 850-1000 K for phi = 2.0 and phi = 3.0. This behavior is interesting, as it has not been observed previously for other fuel molecules, cyclic or non-cyclic. A kinetic model including both low-and high-temperature reaction pathways was developed and used to simulate the JSR experiments. The pressuredependent rate coefficients of all relevant reactions lying on the PES of cyclopentyl + O-2, as well as the C-C and C-H scission reactions of the cyclopentyl radical were calculated at the UCCSD(T)-F12b/cc-pVTZ-F12//M06-2X/6-311 ++ G(d, p) level of theory. The simulations reproduced the unique reactivity trend of cyclopentane and the measured concentration profiles of intermediate and product species. Sensitivity and reaction path analyses indicate that this reactivity trend may be attributed to differences in the reactivity of allyl radical at different conditions, and it is highly sensitive to the C-C/C-H scission branching ratio of the cyclopentyl radical decomposition. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Al Rashidi, Mariam J.; Sarathy, S. Mani] King Abdullah Univ Sci & Technol, CCRC, Thuwal 23955, Saudi Arabia. [Thion, Sebastien; Togbe, Casimir; Dayma, Guillaume; Dagaut, Philippe] CNRS INSIS, Inst Combust, Aerotherm, Reactivate & Environm, Ave La Recherche scientist, F-45071 Orleans, France. [Mehl, Marco; Pitz, William J.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. [Zador, Judit] Sandia Natl Labs, Combust Res Fac, Mail Stop 9055, Livermore, CA 94551 USA. RP Al Rashidi, MJ (reprint author), King Abdullah Univ Sci & Technol, CCRC, Thuwal 23955, Saudi Arabia. EM mariam.elrachidi@kaust.edu.sa FU King Abdullah University of Science and Technology (KAUST); Saudi Aramco under FUELCOM program; KAUST; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences; National Nuclear Security Administration [DE-AC04-94AL85000]; U.S. Department of Energy, Vehicle Technologies Office; U.S. Department of Energy by Lawrence Livermore National Laboratories [DE-AC52-07NA27344] FX This work was funded by King Abdullah University of Science and Technology (KAUST) and Saudi Aramco under the FUELCOM program. It was also supported by competitive research funding from KAUST. JZ was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration, under contract DE-AC04-94AL85000. The work at LLNL was supported by the U.S. Department of Energy, Vehicle Technologies Office, program managers Gurpreet Singh and Leo Breton and was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratories under contract DE-AC52-07NA27344. NR 32 TC 2 Z9 2 U1 2 U2 2 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 469 EP 477 DI 10.1016/j.proci.2016.05.036 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200043 ER PT J AU Labbe, NJ Sivaramakrishnan, R Goldsmith, CF Georgievskii, Y Miller, JA Klippenstein, SJ AF Labbe, Nicole J. Sivaramakrishnan, Raghu Goldsmith, C. Franklin Georgievskii, Yuri Miller, James A. Klippenstein, Stephen J. TI Ramifications of including non-equilibrium effects for HCO in flame chemistry SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Chemical kinetics; Prompt dissociation; CH2O; Combustion modeling; Laminar flame speed ID LAMINAR BURNING VELOCITY; PRIMARY REFERENCE FUELS; DIMETHYL ETHER; THERMAL-DECOMPOSITION; ELEVATED PRESSURES; MARKSTEIN LENGTHS; RATE COEFFICIENTS; OXYGENATED FUELS; MASTER EQUATION; KINETIC-MODEL AB The formation and destruction pathways of the formyl radical (HCO) occupy a pivotal role in the con-version of fuel molecules (and their intermediates) to eventual products CO and CO2, and therefore, HCO has been a prescient indicator for heat release in combustion. In this work, we have characterized the impact of including non-equilibrium effects for HCO, i.e. "prompt" dissociation of HCO to H + CO, in simulations of laminar flame speeds for archetypal hydrocarbon and oxygenated molecules relevant to combustion. Prompt dissociation probabilities for HCO were systematically applied to all elementary reactions that included this radical (as either a product or reactant) in literature combustion kinetics models. Simulations with the prompt HCO dissociation corrected models predicted a 7-13% increase in laminar flame speeds at 1 atm for the fuels characterized here (CH4, n-C7H16, CH3OH, CH3OCH3) relative to the predictions using the original models. It is evident that simulations of other fuel-air flames at 1 atm will be similarly impacted, suggesting the indispensability of incorporating these non-equilibrium effects for predictive flame modeling. Simulations of higher pressure (10 atm) heptane-air flames predicted a more modest effect (<5%) of incorporating these non-equilibrium effects. Additionally, species profiles in low-pressure (0.03 atm) flames of CH2O and auto-ignition delay simulations (1.4 atm) for CH2O-O-2-Ar mixtures were also impacted to a noticeable extent. Lastly, it is also worth noting that prompt dissociations are a ubiquitous feature of all weakly-bound radicals; the kinetics of many of which (C2H3, C2H5, CH3O, CH2OH, etc.) are central to our current understanding of combustion chemistry. Theory/modeling studies are in progress to address the relevance of prompt dissociations in these weakly-bound radicals to combustion modeling. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Labbe, Nicole J.; Sivaramakrishnan, Raghu; Georgievskii, Yuri; Miller, James A.; Klippenstein, Stephen J.] Chem Sci & Engn Div, Argonne Natl Lab, Argonne, IL USA. [Goldsmith, C. Franklin] Brown Univ, Sch Engn, Providence, RI 02912 USA. RP Sivaramakrishnan, R (reprint author), Chem Sci & Engn Div, Argonne Natl Lab, Argonne, IL USA. EM raghu@anl.gov FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-AC02-06CH11357]; Argonne-Sandia Consortium on High-Pressure Combustion Chemistry (ANL FWP) [59044]; Brown University 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, and Biosciences under Contract no. DE-AC02-06CH11357. Support for RS, YG, JAM, and SJK, was provided as part of the Argonne-Sandia Consortium on High-Pressure Combustion Chemistry (ANL FWP # 59044). CFG gratefully acknowledges financial support from his Brown University start-up. NJL thanks Marco Verdicchio (ANL) for his assistance with code development. NR 49 TC 2 Z9 2 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 525 EP 532 DI 10.1016/j.proci.2016.06.038 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200049 ER PT J AU Rotavera, B Savee, JD Antonov, IO Caravan, RL Sheps, L Osborn, DL Zador, J Taatjes, CA AF Rotavera, Brandon Savee, John D. Antonov, Ivan O. Caravan, Rebecca L. Sheps, Leonid Osborn, David L. Zador, Judit Taatjes, Craig A. TI Influence of oxygenation in cyclic hydrocarbons on chain-termination reactions from R + O-2: tetrahydropyran and cyclohexane SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Lignocellulosic biofuel; Tetrahydropyran; Cyclohexane; Autoignition; Hydroperoxyl radical HO2 ID GAS-PHASE REACTIONS; RATE CONSTANTS; AUTOIGNITION CHEMISTRY; COMBUSTION CHEMISTRY; RADICALS; OXIDATION; KINETICS; TETRAHYDROPYRAN; OH; ABSTRACTION AB Multiplexed photoionization mass spectrometry (MPIMS) is used to determine branching fractions of conjugate alkenes from R + O-2 oxidation reactions for cyclohexane (c-C6H12) and tetrahydropyran (c-C5H10O), a lignocellulosic-derived oxygenated biofuel. Because conjugate alkene formation is coincident with the formation of HO2, the results reveal the temperature- and pressure-dependent influence of the oxygen heteroatom on chain-termination propensity. The experiments were conducted using Cl-initiated oxidation at 10 and 1520 Torr and from 500 to 700 K, and ab initio calculations of bond energies, saddle point energies, and rate coefficients of unimolecular decomposition of alpha-tetrahydropyranyl were conducted to complement the experiments. Relative to the initial radical concentration [R](0) the trend in conjugate alkene branching fraction exhibits monotonic positive temperature dependence in both cyclohexane and tetrahydropyran, except for the latter species at 10 Torr where increasing the temperature to 700 K caused an appreciable decrease. The decrease in the branching fraction with increasing temperature in tetrahydropyran oxidation occurs because ring-opening rates of alpha-tetrahydropyranyl radicals, enabled by weak C-O bond dissociation energies, exceed rates of O-2-addition. Ring-opening rate coefficients for a-tetrahydropyranyl, computed from stationary points at the CCSD(T)-F12a/cc-PVDZ//M06-2X/6-311++G** level of theory, confirm that ring-opening at 700 K is favorable and higher oxygen concentrations are required for O-2-addition rates to be significant. With increased temperature and lower [O-2], alpha-tetrahydropyranyl radicals preferentially undergo unimolecular decomposition into the linear radical View the MathML source CH2(CH2)(3)CHO. Conjugate alkene branching fractions measured at 1520 Torr for both cyclohexane and tetrahydropyran followed monotonic positive temperature dependence. The change in the tetrahydropyran trend at 1520 Torr relative to the 10 Torr measurements is ascribed to the increase in oxygen concentration mitigating ring-opening reactions of the initial R radicals. In contrast to the results at higher temperature, where ring-opening of tetrahydropyranyl radicals interrupts R + O-2 chemistry and reduces the formation of conjugate alkenes, branching fractions measured below 700 K were higher in tetrahydropyran compared to cyclohexane at 10 Torr. The difference suggests that the ether group renders chain-termination pathways more-facile. Saddle point energy calculations on the surfaces of equatorial ROO conformers reveal that the barrier height to direct HO2 formation from a-tetrahydropyranylperoxy is lower by ca. 5 kcal/mol compared to cyclohexylperoxy at the CBS-QB3 level of theory, which facilitates low-temperature chain-termination. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Rotavera, Brandon; Savee, John D.; Antonov, Ivan O.; Caravan, Rebecca L.; Sheps, Leonid; Osborn, David L.; Zador, Judit; Taatjes, Craig A.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. RP Rotavera, B (reprint author), Sandia Natl Labs, Combust Res Facil, Dept Chem, Livermore, CA 94551 USA. EM Rotavera@uga.edu; CATaatj@Sandia.gov FU Department of Energy [DE-PI0000012]; U.S.-China Clean Energy Research Center (CERC) Clean Vehicle Consortium; Office of Chemical Sciences, Biosciences, and Geosciences, Office of Basic Energy Sciences of the U.S. Department of Energy (BES/USDOE); Office of Science, BES/USDOE [DE-AC02-05CH11231]; National Nuclear Security Administration [DE-AC04-94-AL85000] FX The work herein is funded by the Department of Energy under Award Number DE-PI0000012, supported by the U.S.-China Clean Energy Research Center (CERC) Clean Vehicle Consortium. DLO and the development and maintenance of the PIMS kinetics machine is supported by Office of Chemical Sciences, Biosciences, and Geosciences, Office of Basic Energy Sciences, of the U.S. Department of Energy (BES/USDOE). The Advanced Light Source is supported by the Director, Office of Science, BES/USDOE under Contract DE-AC02-05CH11231 at Lawrence Berkeley National Laboratory. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under contract DE-AC04-94-AL85000. NR 27 TC 1 Z9 1 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 597 EP 606 DI 10.1016/j.proci.2016.05.020 PG 10 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200057 ER PT J AU Khalil, M Chowdhary, K Safta, C Sargsyan, K Najm, HN AF Khalil, M. Chowdhary, K. Safta, C. Sargsyan, K. Najm, H. N. TI Inference of reaction rate parameters based on summary statistics from experiments SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Uncertainty quantification; Bayesian inference; Reaction rates; Arrhenius parameters; Shock tube experiments ID COMBUSTION KINETIC-MODELS; UNCERTAINTY QUANTIFICATION; SHOCK-TUBE; PROPAGATION; OPTIMIZATION; OXIDATION AB We present the results of an application of Bayesian inference and maximum entropy methods for the estimation of the joint probability density for the Arrhenius rate parameters of the rate coefficient of the H-2/O-2-mechanism chain branching reaction H+O-2 -> OH+O. Available published data is summary statistics in terms of nominal values and error bars of the rate coefficient of this reaction at a number of temperature values obtained from shock-tube experiments. Our approach relies on generating data, in this case OH concentration profiles, consistent with the given summary statistics, using Approximate Bayesian Computation methods and a Markov chain Monte Carlo procedure. The approach permits the forward propagation of parametric uncertainty through the computational model in a manner that is consistent with the published statistics. A consensus joint posterior on the parameters is obtained by pooling the posterior parameter densities given each consistent data set. To expedite this process, we construct efficient surrogates for the OH concentration using a combination of Pade and polynomial approximants. These surrogate models adequately represent forward model observables and their dependence on input parameters and are computationally efficient to allow their use in the Bayesian inference procedure. We also utilize Gauss-Hermite quadrature with Gaussian proposal probability density functions for moment computation resulting in orders of magnitude speedup in data likelihood evaluation. Despite the strong non-linearity in the model, the consistent data sets all result in nearly Gaussian conditional parameter probability density functions. The technique also accounts for nuisance parameters in the form of Arrhenius parameters of other rate coefficients with prescribed uncertainty. The resulting pooled parameter probability density function is propagated through stoichiometric hydrogen-air auto-ignition computations to illustrate the need to account for correlation among the Arrhenius rate parameters of one reaction and across rate parameters of different reactions. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Khalil, M.; Chowdhary, K.; Safta, C.; Sargsyan, K.; Najm, H. N.] Sandia Natl Labs, Combust Res Facil, 7011 East Ave,Mail Stop 9051, Livermore, CA 94551 USA. RP Khalil, M (reprint author), Sandia Natl Labs, Combust Res Facil, 7011 East Ave,Mail Stop 9051, Livermore, CA 94551 USA. EM mkhalil@sandia.gov FU US Department of Energy (DOE), Office of Basic Energy Sciences (BES) Division of Chemical Sciences, Geosciences, and Biosciences; U.S. Department of Energy [DE-AC04-94-AL85000] FX This work was supported by the US Department of Energy (DOE), Office of Basic Energy Sciences (BES) Division of Chemical Sciences, Geosciences, and Biosciences. Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. Department of Energy under contract DE-AC04-94-AL85000. NR 27 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 699 EP 708 DI 10.1016/j.proci.2016.08.058 PG 10 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200068 ER PT J AU Michelsen, HA AF Michelsen, H. A. TI Probing soot formation, chemical and physical evolution, and oxidation: A review of in situ diagnostic techniques and needs SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Review DE Soot; Diagnostics; Formation; Oxidation; Properties ID LASER-INDUCED-INCANDESCENCE; LAMINAR DIFFUSION FLAMES; X-RAY-SCATTERING; POLYCYCLIC AROMATIC-HYDROCARBONS; TRANSMISSION ELECTRON-MICROSCOPY; VOLUME FRACTION MEASUREMENTS; ANGLE NEUTRON-SCATTERING; FRAGMENTATION FLUORESCENCE SPECTROSCOPY; COMBUSTION-FORMED NANOPARTICLES; PREMIXED ETHYLENE/AIR FLAMES AB Soot is responsible for notoriously detrimental effects on human health, air quality, and global and regional climate. Controlling soot emissions to the atmosphere will require overcoming large gaps in the understanding of soot formation and physical and chemical evolution during combustion. These gaps in understanding are largely attributable to the complexity of the chemical and physical system combined with a paucity of diagnostic techniques available for probing soot non-invasively and under a wide range of combustion conditions. This review briefly summarizes the chemistry of soot formation and evolution during combustion and describes diagnostic tools that are available to make these measurements. Despite the availability and value of a host of ex situ particle diagnostic techniques, because of space limitations, this review is restricted to a discussion of in situ diagnostic methods. The review concludes with a brief discussion of needs for new diagnostic tools to probe soot chemistry. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Michelsen, H. A.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA. RP Michelsen, HA (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA. EM hamiche@sandia.gov FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, US Department of Energy; DOE's National Nuclear Security Administration [DE-AC04-94AL85000] FX I am very grateful to Profs. Peter Glarborg and Assaad Masri for inviting me to give this Topical Review Lecture and write the associated review paper. I thank Dr. K. Olof Johansson for help generating Fig. 1 and for insightful comments, Prof. Hai Wang, Dr. Matthew Campbell, Dr. Farid El Gabaly, and Prof. Houston Miller for carefully reading this manuscript and making very helpful suggestions, and Dr. Chris Shaddix for sharing his references on radiative-heat transfer with me. This work was funded by the Division of Chemical Sciences, Geosciences, and Biosciences, the Office of Basic Energy Sciences, the US Department of Energy. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the DOE's National Nuclear Security Administration under contract DE-AC04-94AL85000 NR 308 TC 1 Z9 1 U1 2 U2 2 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 717 EP 735 DI 10.1016/j.proci.2016.08.027 PG 19 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200070 ER PT J AU Johansson, KO Dillstrom, T Elvati, P Campbell, MF Schrader, PE Popolan-Vaida, DM Richards-Henderson, NK Wilson, KR Violi, A Michelsen, HA AF Johansson, K. Olof Dillstrom, Tyler Elvati, Paolo Campbell, Matthew F. Schrader, Paul E. Popolan-Vaida, Denisia M. Richards-Henderson, Nicole K. Wilson, Kevin R. Violi, Angela Michelsen, Hope A. TI Radical-radical reactions, pyrene nucleation, and incipient soot formation in combustion SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Incipient soot; Ethylene flame; PAH; Radical reactions; Pyrene ID AROMATIC-HYDROCARBON CLUSTERS; BLACK CARBON; PRECURSOR PARTICLES; DIFFUSION FLAMES; DIMERIZATION; AEROSOLS; CLIMATE; HEALTH; MECHANISM; LAMINAR AB We present a combined experimental and probabilistic simulation study of soot-precursor. The experiments were conducted using aerosol mass spectrometry coupled with tunable vacuum ultraviolet radiation from the Advanced Light Source at Lawrence Berkeley National Laboratory. Mass spectra and photoionization efficiency (PIE) curves of soot precursor species were measured at different heights in a premixed flat flame and in a counter-flow diffusion flame fueled by ethylene and oxygen. The PIE curves at the pyrene mass from these flames were compared with reference PIE scans recorded for pyrene. The results demonstrate that other C16H10 isomers than pyrene are major components among species condensed onto incipient soot in this study, which is in agreement with the simulations. Species with mass 202 u only have a high prevalence in incipient soot particles drawn from the premixed flame, but hydrocarbon species with sizes in the range 200-400 u are important to incipient-soot formation in both flames. The simulations predict that some species form through combination reactions involving relatively large radicals and bypass traditional molecular-growth pathways through addition of small hydrocarbon species. The experimental results support this prediction; they demonstrate that these species have higher relative abundances in particles formed close to the fuel out-let than smaller, lighter molecular species and indicate that these species are important to early formation of incipient-soot precursors. The results also imply that a leading role in incipient-soot precursor formation is played by species with lower thermal stability than the even-carbon numbered, unsubstituted polycyclic aromatic hydrocarbons known as "stabilomers". (C) 2016byTheCombustionInstitute. PublishedbyElsevierInc. C1 [Johansson, K. Olof; Campbell, Matthew F.; Schrader, Paul E.; Michelsen, Hope A.] Sandia Natl Labs, Combust Res Facil, POB 969,MS 9055, Livermore, CA 94551 USA. [Dillstrom, Tyler; Elvati, Paolo; Violi, Angela] Univ Michigan, Dept Mech Engn, Ann Arbor, MI 48109 USA. [Popolan-Vaida, Denisia M.; Richards-Henderson, Nicole K.; Wilson, Kevin R.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Popolan-Vaida, Denisia M.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Violi, Angela] Univ Michigan, Dept Chem Engn, Ann Arbor, MI 48109 USA. [Violi, Angela] Univ Michigan, Dept Biomed Engn, Ann Arbor, MI 48109 USA. [Violi, Angela] Univ Michigan, Dept Macromol Sci, Ann Arbor, MI 48109 USA. [Violi, Angela] Univ Michigan, Dept Engn, Biophys Program, Ann Arbor, MI 48109 USA. RP Michelsen, HA (reprint author), Sandia Natl Labs, Combust Res Facil, POB 969,MS 9055, Livermore, CA 94551 USA. EM hamiche@sandia.gov OI Violi, Angela/0000-0001-9517-668X FU U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES); Single Investigator Small Group Research (SISGR) [DE-SC0002619]; DOE, BES, the Division of Chemical Sciences, Geosciences, and Biosciences; DOE BES [DE-AC02-05CH11231]; Alexander von Humboldt Foundation; DOE's National Nuclear Security Administration [DE-AC04-94-AL85000] FX This work was funded by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES). AV, TD, and KOJ were supported under the Single Investigator Small Group Research (SISGR), grant no. DE-SC0002619. MFC, PES, and HAM and experimental expenses, including burner design and construction, were supported by DOE, BES, the Division of Chemical Sciences, Geosciences, and Biosciences. Measurements were performed at the LBNL ALS. The ALS, NKRH, and KRW were supported by the Director, DOE BES, under contract no. DE-AC02-05CH11231. DMPV is grateful to the Alexander von Humboldt Foundation for a Feodor Lynen fellowship. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the DOE's National Nuclear Security Administration under contract no. DE-AC04-94-AL85000 NR 37 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 799 EP 806 DI 10.1016/j.proci.2016.07.130 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200078 ER PT J AU Das, DD Cannella, WJ McEnally, CS Mueller, CJ Pfefferle, LD AF Das, Dhrubajyoti D. Cannella, William J. McEnally, Charles S. Mueller, Charles J. Pfefferle, Lisa D. TI Two-dimensional soot volume fraction measurements in flames doped with large hydrocarbons SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Diesel surrogates; Color-ratio pyrometry; YSI ID FLOW DIFFUSION FLAME; DIGITAL CAMERA; RECONSTRUCTION; IMAGES AB Developing diesel surrogates that mimic the essential characteristics of target fuels such as their sooting tendency and volatility is a necessary but challenging endeavor, owing in part to the scarcity of available experimental sooting data for compounds in the appropriate high molecular weight range. To address this, in this work we demonstrate an experimental approach which provides quantitative sooting data for such compounds. Specifically, we have measured spatially resolved two-dimensional soot volume fraction distributions for three large hydrocarbons: 1,3,5-triisopropylbenzene (TIPB), 1,3,5-triisopropylcyclohexane (TIPCX), and perhydrophenanthrene (PHP), as well as benzene and n -hexane. Measurements were performed in methane/air coflowing flames whose fuel was doped separately with these compounds (dopant mass fraction 0.5%). Colorratio pyrometry was used to measure soot temperature and soot volume fraction distributions. Sooting ten-dencies were TIPB > benzene > PHP > TIPCX > hexane. These data are expected to be useful in formulation of surrogates with greater fidelity to the volatility and sooting characteristics of real diesel, and in validation of numerical soot models involving such surrogates. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Das, Dhrubajyoti D.; McEnally, Charles S.; Pfefferle, Lisa D.] Yale Univ, 9 Hillhouse Ave, New Haven, CT 06511 USA. [Cannella, William J.] Chevron Energy Technol Co, Div Chevron USA, Richmond, CA 94802 USA. [Mueller, Charles J.] Sandia Natl Labs, 7011 East Ave, Livermore, CA 94550 USA. RP Das, DD (reprint author), Yale Univ, 9 Hillhouse Ave, New Haven, CT 06511 USA. EM dhrubajyoti.das@yale.edu FU National Science Foundation/US Department of Energy Partnership on Advanced Combustion Engines [1258654]; US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We appreciate assistance from Jeffrey Gau, Bolun Liu, Thomas Kwan, and Nicholas Bernardo in conducting these experiments, useful discussions with Davide Giassi, Nathan Kempema, and Marshall Long, and financial support from the National Science Foundation/US Department of Energy Partnership on Advanced Combustion Engines (1258654). C.J.M's portion of the research was conducted at the Combustion Research Facility, Sandia National Laboratories, Livermore, California. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000 NR 31 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 871 EP 879 DI 10.1016/j.proci.2016.06.047 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200086 ER PT J AU Mebel, AM Georgievskii, Y Jasper, AW Klippenstein, SJ AF Mebel, Alexander M. Georgievskii, Yuri Jasper, Ahren W. Klippenstein, Stephen J. TI Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Hydrogen-Abstraction-C2H2-Addition (HACA); Naphthalene; Reaction mechanisms; PAH; Soot ID POLYCYCLIC AROMATIC-HYDROCARBONS; SOOT FORMATION; MASTER EQUATION; PREMIXED FLAMES; ALIPHATIC FUELS; PAH FORMATION; ACETYLENE; KINETICS; MECHANISM; GROWTH AB RRKM-Master Equation calculations have been performed to evaluate temperature-and pressure-dependent rate coefficients for acetylene addition reactions to the C6H5, C6H4C2H, C6H5C2H2, and C6H4C2H3 radicals. These calculations indicate a strong pressure dependence for the role of various Hydrogen-Abstraction-C2H2-Addition (HACA) sequences for the formation of naphthalene from benzene. At atmospheriCand lower pressures the C8H7 radicals, C6H4C2H3 and C6H5C2H2, cannot be stabilized above 1650 K. As a result, both the Bittner-Howard HACA route, in which a second acetylene molecule adds to C6H5C2H2, and the modified Frenklach route, where a second C2H2 adds to the aromatic ring of C6H4C2H3 obtained by internal hydrogen abstraction, are unrealistic under low pressure flame conditions. At the higher pressures of some practical combustion devices (e.g., 100 atm) these routes may be operative. Naphthalene is predicted to be the main product of the C6H5C2H2 + C2H2 and C6H4C2H3 + C2H2 reactions in the entire 500-2500 K temperature range independent of pressure (ignoring the issues related to the instability of C8H7 species). Frenklach's original HACA route, where the second C2H2 molecule adds to the aromatic ring activated by intermolecular H abstraction from C8H6, involves the C6H4C2H + C2H2 reaction, which is shown to predominantly form dehydrogenated species with a naphthalene core (naphthyl radicals or naphthynes) at T < 2000 K and diethynylbenzene at higher temperatures. The temperature and pressure dependence of rate coefficients for the various reaction channels has been analyzed and the results clearly demonstrate the importance of pressure for the reaction outcome. Thus, one must use caution when using low-pressure flame studies to validate PAH mechanisms for use in broader ranges of pressure. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Mebel, Alexander M.] Florida Int Univ, Dept Chem & Biochem, 11200 SW 8th St CP 3332, Miami, FL 33199 USA. [Georgievskii, Yuri; Klippenstein, Stephen J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Jasper, Ahren W.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. RP Mebel, AM (reprint author), Florida Int Univ, Dept Chem & Biochem, 11200 SW 8th St CP 3332, Miami, FL 33199 USA. EM mebela@fiu.edu FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences (at FIU) [DE-FG02-04ER15570]; ANL [DE-AC02-06CH11357]; AIT-STME project as part of the Predictive Theory and Modeling component of the Materials Genome Initiative FX This material is based on work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences (at FIU under Grant No. DE-FG02-04ER15570 and at ANL under Contract No. DE-AC02-06CH11357). Software development was supported by the AIT-STME project as part of the Predictive Theory and Modeling component of the Materials Genome Initiative. A.M.M. acknowledges partial support from ANL during his sabbatical leave in January-May, 2015. We thank Jim Miller and Raghu Sivaramakrishnan for helpful discussions. NR 30 TC 6 Z9 6 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 919 EP 926 DI 10.1016/j.proci.2016.07.013 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200091 ER PT J AU Moshammer, K Seidel, L Wang, Y Selim, H Sarathy, SM Mauss, F Hansen, N AF Moshammer, Kai Seidel, Lars Wang, Yu Selim, Hatem Sarathy, S. Mani Mauss, Fabian Hansen, Nils TI Aromatic ring formation in opposed-flow diffusive 1,3-butadiene flames SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE 1,3-Butadiene; Diffusion flame; Mass spectrometry; Modeling; PAH formation ID COMBUSTION CHEMISTRY; BENZENE FORMATION; HYDROCARBON FORMATION; ACETYLENE; OXIDATION; RADICALS; MODEL AB This paper is concerned with the formation of one-and two-ring aromatic species in near atmospheric-pressure opposed-flow diffusion flames of 1,3-butadiene (1,3-C4H6). The chemical structures of two different 1,3-C4H6/Ar-O-2/Ar flames were explored using flame-sampling molecular-beam mass spectrometry with both electron and single-photon ionization. We provide mole fraction profiles of 47 components as function of distance from the fuel outlet and compare them to chemically detailed modeling results. To this end, the hierarchically developed model described by Seidel et al. [16] has been updated to accurately comprise the chemistry of 1,3-butadiene. Generally a very good agreement is observed between the experimental and modeling data, allowing for a meaningful reaction path analysis. With regard to the formation of aromatic species up to naphthalene, it was essential to improve the fulvene and the C-5 chemistry description in the mechanism. In particular, benzene is found to be formed mainly via fulvene through the reactions of the C4H5 isomers with C2H2. The n-C4H5 radical reacts with CH3 forming 1,3-pentadiene (C5H8), which is subsequently oxidized to form the naphthalene precursor cyclopentadienyl (C5H5). Oxidation of naphthalene is predicted to be a contributor to the formation of phenylacetylene (C8H6), indicating that consumption reactions can be of similar importance as molecular growth reactions. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Moshammer, Kai; Hansen, Nils] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. [Seidel, Lars; Mauss, Fabian] Brandenburg Tech Univ Cottbus, Thermodynam & Thermal Proc Engn, Siemens Halske Ring 8, D-03046 Cottbus, Germany. [Wang, Yu; Selim, Hatem; Sarathy, S. Mani] King Abdullah Univ Sci & Technol, Clean Combust Res Ctr, Thuwal 239556900, Saudi Arabia. [Wang, Yu] Wuhan Univ Technol, Sch Automot Engn, Wuhan 430070, Peoples R China. [Selim, Hatem] GE Power, Atlanta, GA USA. RP Hansen, N (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. EM hatem.selim@ge.com; nhansen@sandia.gov RI Hansen, Nils/G-3572-2012 FU U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences; King Abdullah University of Science and Technology; Office of Science, Office of Basic Energy Sciences, of the U.S. DOE [DEAC02-05CH11231]; National Nuclear Security Administration [DE-AC04-94-AL85000] FX This material is based upon work supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. We thank Paul Fugazzi for technical assistance. YW, HS, and SMS acknowledge funding from King Abdullah University of Science and Technology. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. DOE under contract no. DEAC02-05CH11231. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under contract DE-AC04-94-AL85000. NR 34 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 947 EP 955 DI 10.1016/j.proci.2016.09.010 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200094 ER PT J AU Knyazkov, DA Gerasimov, IE Hansen, N Shmakov, AG Korobeinichev, OP AF Knyazkov, D. A. Gerasimov, I. E. Hansen, N. Shmakov, A. G. Korobeinichev, O. P. TI Photoionization mass spectrometry and modeling study of a low-pressure premixed flame of ethyl pentanoate (ethyl valerate) SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Biofuel; Ethyl pentanoate; Premixed flame; Molecular-beam mass spectrometry; Chemical kinetic modeling ID JET-STIRRED REACTOR; SMALL ALKYL ESTERS; COMBUSTION CHEMISTRY; OXIDATION; METHYL; MECHANISM AB In order to get insight into the decomposition and high-temperature oxidation kinetics of ethyl pentanoate in combustion processes, a stoichiometric premixed burner-stabilized flame of ethyl pentanoate/O-2/Ar mixture at low pressure (20 Torr) was investigated by molecular-beam mass spectrometry combined with single-photon ionization by vacuum ultraviolet radiation from the Advanced Light Source (ALS) in Berkeley, CA, USA. Mole fraction profiles of 43 species were measured in the flame and compared with those calculated using a detailed chemical kinetic mechanism proposed by Dayma et al. (2012) for ethyl pentanoate oxidation. Although mole fraction profiles of major species and several intermediates were predicted quite accurately by the model, significant discrepancies between the measured and modeled peak mole fractions of many intermediates in the flame were observed. A kinetic analysis of the main reaction pathways of ethyl pentanoate oxidation was performed to trace the origins of these discrepancies. It was concluded that the reaction pathways responsible for consumption of primary radicals formed directly from the fuel molecule as well as of the products of successive beta-scission reactions should be revised when developing a next-generation combustion model for ethyl pentanoate. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Knyazkov, D. A.; Gerasimov, I. E.; Shmakov, A. G.; Korobeinichev, O. P.] Voevodsky Inst Chem Kinet & Combust SB RAS, Novosibirsk 630090, Russia. [Knyazkov, D. A.; Shmakov, A. G.] Novosibirsk State Univ, Novosibirsk 630090, Russia. [Hansen, N.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. RP Gerasimov, IE (reprint author), Voevodsky Inst Chem Kinet & Combust SB RAS, Novosibirsk 630090, Russia. EM gerasimov@kinetics.nsc.ru RI Hansen, Nils/G-3572-2012 FU Russian Foundation of Basic Research [15-08-05553]; U.S. Department of Energy (USDOE), Office of Basic Energy Sciences (BES) [DE-AC04-94-AL85000]; Office of Science, BES, USDOE [DE-AC02-05CH11231]; National Nuclear Security Administration [DE-AC04-94-AL85000] FX This study was supported by the Russian Foundation of Basic Research (Grant no. 15-08-05553). NH is supported by the U.S. Department of Energy (USDOE), Office of Basic Energy Sciences (BES) under Grant no. DE-AC04-94-AL85000. The Advanced Light Source is supported by the Director, Office of Science, BES, USDOE under Contract no. DE-AC02-05CH11231. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under Contract DE-AC04-94-AL85000. NR 25 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 1185 EP 1192 DI 10.1016/j.proci.2016.07.038 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200119 ER PT J AU Sun, WY Wang, GQ Li, S Zhang, RZ Yang, B Yang, JZ Li, YY Westbrook, CK Law, CK AF Sun, Wenyu Wang, Guoqing Li, Shuang Zhang, Ruzheng Yang, Bin Yang, Jiuzhong Li, Yuyang Westbrook, Charles K. Law, Chung K. TI Speciation and the laminar burning velocities of poly(oxymethylene) dimethyl ether 3 (POMDME3) flames: An experimental and modeling study SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Poly(oxymethylene) dimethyl ether (POMDME); Laminar burning velocity; Laminar premixed flame; Synchrotron vacuum ultra-violet photoionization mass spectrometry (SVUV-PIMS); Kinetic modeling ID PHOTOIONIZATION CROSS-SECTIONS; SHOCK-TUBE; DECOMPOSITION; COMBUSTION; OXIDATION; DIMETHOXYMETHANE; RADICALS; HYDROCARBON; MECHANISM; ALKYL AB Poly(oxymethylene) dimethyl ethers (POMDMEs) with the general chemical formula of CH3O (CH2O)(n)CH3 (n > 1) are promising oxygenated alternative fuels with substantial soot-reduction potential. Combustion kinetics of the compound with n = 3, POMDME3 [CH3O(CH2O)(3)CH3], was investigated in the present study with combined experimental and modeling efforts. Twenty-six species, including some radicals and reactive intermediates, were identified and quantified in a low-pressure laminar premixed POMDME 3 flame with a synchrotron vacuum ultraviolet photoionization mass spectrometry. Laminar burning velocities of POMDME3/air mixtures were measured in a spherical bomb at atmospheric pressure with the equivalence ratio ranging from 0.7 to 1.6. A kinetic model aimed at interpreting the high-temperature combustion chemistry of POMDME3 was constructed and tested by all the measurements with uncertainties of both experiments and model predictions taken into consideration. In addition, model analysis of the reaction pathways was performed to reveal the consumption processes of POMDME3 and the formation mecha-nisms of some crucial intermediates. The absence of carbon-carbon (C-C) bonds in the (C-O) chain structure results in significant soot-reduction potential. Relevant reaction patterns could also apply to larger POMDME compounds. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Sun, Wenyu; Zhang, Ruzheng; Yang, Bin; Law, Chung K.] Tsinghua Univ, Ctr Combust Energy, Beijing 100084, Peoples R China. [Sun, Wenyu; Zhang, Ruzheng; Yang, Bin; Law, Chung K.] Tsinghua Univ, Dept Thermal Engn, Beijing 100084, Peoples R China. [Wang, Guoqing; Li, Shuang; Yang, Jiuzhong] Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China. [Li, Yuyang] Shanghai Jiao Tong Univ, Key Lab Power Machinery & Engn MOE, Shanghai 200240, Peoples R China. [Westbrook, Charles K.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Law, Chung K.] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA. RP Yang, B (reprint author), Tsinghua Univ, Ctr Combust Energy, Beijing 100084, Peoples R China.; Yang, B (reprint author), Tsinghua Univ, Dept Thermal Engn, Beijing 100084, Peoples R China. EM byang@tsinghua.edu.cn RI Yang, Bin/A-7158-2008 OI Yang, Bin/0000-0001-7333-0017 FU Natural Science Foundation of China [91541113, 51306102] FX This study is supported by the Natural Science Foundation of China (91541113 and 51306102). The authors greatly appreciate the support from Professor Fei Qi and gratefully acknowledge National Synchrotron Radiation Laboratory (NSRL) of China for the beam time for the experiment. NR 42 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 1269 EP 1278 DI 10.1016/j.proci.2016.05.058 PG 10 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200128 ER PT J AU Tao, T Sun, WY Yang, B Hansen, N Moshammer, K Law, CK AF Tao, Tao Sun, Wenyu Yang, Bin Hansen, Nils Moshammer, Kai Law, Chung K. TI Investigation of the chemical structures of laminar premixed flames fueled by acetaldehyde SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Acetaldehyde; Laminar premixed flames; Photoionization mass spectrometry; Flame intermediates ID PHOTOIONIZATION MASS-SPECTROMETRY; LOW-PRESSURE FLAMES; HIGH-TEMPERATURE; COMBUSTION CHEMISTRY; CROSS-SECTIONS; SHOCK-TUBE; N-BUTANOL; OXIDATION; HYDROCARBON; IDENTIFICATION AB Acetaldehyde is a key intermediate formed during the combustion of hydrocarbon and oxygenated fuels, and its role as an air pollution is concern-arousing. A better understanding of its combustion characteristics is of significance in developing core mechanisms and reducing the associated emissions. In this work, chemical structures of low-pressure laminar premixed acetaldehyde flames with equivalence ratios of 1.7 and 1.0 were measured by employing molecular-beam mass spectrometry with synchrotron vacuum ultraviolet light for ionization. Totally, about 40 species were identified and their mole fraction profiles are reported with well estimated uncertainty. To our knowledge, some oxygenated species, such as ethenol and butanal, were measured for the first time in acetaldehyde flames. Experimental species mole fraction profiles were compared with modeling results using several available kinetic mechanisms. These mechanisms well reproduce the mole fraction profiles of the major species and the C-1/C-2 hydrocarbon intermediates, however, their unsatisfactory predictive capability for some fuel-related oxygenated intermediates, such as C2H3O isomers, suggests that the acetaldehyde sub-mechanism needs further investigation. Our experimental results provide valuable information for future mechanism development. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Tao, Tao; Sun, Wenyu; Yang, Bin; Law, Chung K.] Tsinghua Univ, Ctr Combust Energy, Beijing 100084, Peoples R China. [Tao, Tao; Sun, Wenyu; Yang, Bin; Law, Chung K.] Tsinghua Univ, Dept Thermal Engn, Beijing 100084, Peoples R China. [Tao, Tao; Sun, Wenyu; Yang, Bin] Tsinghua Univ, Key Lab Thermal Sci & Power Engn MOE, Beijing 100084, Peoples R China. [Hansen, Nils; Moshammer, Kai] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. [Law, Chung K.] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA. RP Yang, B (reprint author), Tsinghua Univ, Ctr Combust Energy, Beijing 100084, Peoples R China. EM byang@tsinghua.edu.cn RI Yang, Bin/A-7158-2008; Hansen, Nils/G-3572-2012 OI Yang, Bin/0000-0001-7333-0017; FU Natural Science Foundation of China [51306102, U1332208]; U.S. Department of Energy (USDOE), Office of Basic Energy Sciences (BES) [DE-AC04-94-AL85000]; Office of Science, BES, USDOE [DE-AC02-05CH11231]; National Nuclear Security Administration [DE-AC04-94-AL85000] FX This work is supported by the Natural Science Foundation of China (51306102, U1332208). NH and KM are supported by the U.S. Department of Energy (USDOE), Office of Basic Energy Sciences (BES) under Grant no. DE-AC04-94-AL85000. We thank the expert technical assistance of Paul Fugazzi. The Advanced Light Source is supported by the Director, Office of Science, BES, USDOE under Contract no. DE-AC02-05CH11231. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under contract DE-AC04-94-AL85000. NR 32 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 1287 EP 1294 DI 10.1016/j.proci.2016.05.030 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200130 ER PT J AU Braun-Unkhoff, M Hansen, N Methling, T Moshammer, K Yang, B AF Braun-Unkhoff, M. Hansen, N. Methling, T. Moshammer, K. Yang, B. TI The influence of i-butanol addition to the chemistry of premixed 1,3-butadiene flames SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE 1,3-butadiene; i-butanol; biofuel; combustion; modeling ID COMBUSTION CHEMISTRY; BENZENE FORMATION; N-PENTANOL; PATHWAYS; RADICALS; SYNCHROTRON; PYROLYSIS; OXIDATION; FORMATE; ATOMS AB Chemical structures of three low-pressure premixed flames of 1,3-butadiene/i-butanol mixtures with dif-ferent ratios of 1,3-butadiene and i-butanol were investigated experimentally with flame-sampling molecularbeam mass spectrometry and numerically by chemically detailed modeling. Partially isomer-resolved mole fraction profiles of approximately 70 components per flame were determined using the well-established single-photon ionization technique via easily tunable synchrotron-generated vacuum-ultraviolet photons. The used chemical-kinetic reaction model is based on the work of Hansen et al. [Proc. Combust. Inst. 35 (2015) 771778] of complementary 1,3-butadiene/n-butanol mixture flames. Within the present study, the reaction model has been significantly updated and simultaneously extended, to include the high-temperature oxidation chem-istry of i-butanol. It is shown, by referring to both experimental and modeling results, that the concentration of benzene depends on the amount of 1,3-butadiene in the fuel mixture, indicating that i-butanol chemistry is not adding significantly towards aromatic ring formation. Trends in the concentration of other intermediates can also be largely predicted based on the established oxidation of 1,3-butadiene and i-butanol, thus revealing no detectible cross-linkages between the intermediate pools of the individual fuel components. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Braun-Unkhoff, M.; Methling, T.] German Aerosp Ctr DLR, Inst Combust Technol, D-70569 Stuttgart, Germany. [Hansen, N.; Moshammer, K.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. [Yang, B.] Tsinghua Univ, Ctr Combust Energy, Beijing 100084, Peoples R China. [Yang, B.] Tsinghua Univ, Dept Thermal Engn, Beijing 100084, Peoples R China. RP Braun-Unkhoff, M (reprint author), German Aerosp Ctr DLR, Inst Combust Technol, D-70569 Stuttgart, Germany.; Hansen, N (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. EM marina.braun-unkhoff@dlr.de; nhansen@sandia.gov RI Yang, Bin/A-7158-2008; Hansen, Nils/G-3572-2012 OI Yang, Bin/0000-0001-7333-0017; FU DAAD (Deutscher Akademischer Austauschdienst) [56025647]; U.S. Department of Energy (USDOE), Office of Basic Energy Sciences (BES) [DE-AC04-94-AL85000]; National Natural Science Foundation of China [91541113, U1332208]; Office of Science, BES, USDOE [DE-AC02-05CH11231]; National Nuclear Security Administration [DE-AC04-94-AL85000] FX The work is supported by the DAAD (Deutscher Akademischer Austauschdienst) under Grant no. 56025647. MBU and TM are grateful to the assistance of M. Dietrich and S. Riebl. NH and KM are supported by the U.S. Department of Energy (USDOE), Office of Basic Energy Sciences (BES) under Grand no. DE-AC04-94-AL85000. BY is supported by National Natural Science Foundation of China (91541113 and U1332208). The measurements were performed within the "Flame Team" collaboration at the Advanced Light Source (ALS), Lawrence Berkeley National Laboratory, Berkeley, USA. The experiments have profited from the expert technical assistance of Paul Fugazzi. The Advanced Light Source is supported by the Director, Office of Science, BES, USDOE under Contract no. DE-AC02-05CH11231. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under contract DE-AC04-94-AL85000. NR 34 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 1 BP 1311 EP 1319 DI 10.1016/j.proci.2016.05.029 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP6BY UT WOS:000397464200133 ER PT J AU Lackmann, T Hewson, JC Knaus, RC Kerstein, AR Oevermann, M AF Lackmann, T. Hewson, J. C. Knaus, R. C. Kerstein, A. R. Oevermann, M. TI Stochastic modeling of unsteady extinction in turbulent non-premixed combustion SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Extinction; Unsteady flames; Non-premixed flame; Scalar dissipation rate; Turbulence ID SCALAR DISSIPATION; LOCAL EXTINCTION; NONPREMIXED FLAMES; DIFFUSION FLAME; JET FLAMES; REIGNITION; SIMULATION; KINETICS; FLOWS; PDF AB Turbulent fluctuations of the scalar dissipation rate have a major impact on extinction in non-premixed combustion. Recently, an unsteady extinction criterion has been developed (Hewson, 2013) that predicts extinction dependent on the duration and the magnitude of dissipation rate fluctuations exceeding a critical quenching value; this quantity is referred to as the dissipation impulse. The magnitude of the dissipation impulse corresponding to unsteady extinction is related to the difficulty with which a flamelet is exintguished, based on the steady-state S-curve. In this paper we evaluate this new extinction criterion for more realistic dissipation rates by evolving a stochastic Ornstein-Uhlenbeck process for the dissipation rate. A comparison between unsteady flamelet evolution using this dissipation rate and the extinction criterion exhibit good agreement. The rate of predicted extinction is examined over a range of Damkohler and Reynolds numbers and over a range of the extinction difficulty. The results suggest that the rate of extinction is proportional to the average dissipation rate and the area under the dissipation rate probability density function exceeding the steady-state quenching value. It is also inversely related to the actual probability that this steady-state quenching dissipation rate is observed and the difficulty of extinction associated with the distance between the upper and middle branches of the S-curve. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Lackmann, T.; Oevermann, M.] Chalmers, Dept Appl Mech, Div Combust, Gothenburg, Sweden. [Hewson, J. C.; Knaus, R. C.] Fire Sci Technol Dept, Sandia Natl Labs, Albuquerque, NM 87185 USA. [Kerstein, A. R.] Consultant, 72 Lomitas Road, Danville, CA 94526 USA. RP Lackmann, T (reprint author), Chalmers, Dept Appl Mech, Div Combust, Gothenburg, Sweden. EM tim.lackmann@chalmers.se FU Chalmers Combustion Engine Research Center (CERC); United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Sandia National Laboratories' Advanced Simulation and Computing Physics and Engineering Models program FX T. L. and M. O. thank Chalmers Combustion Engine Research Center (CERC) for their financial support. This work was conducted in part at Sandia National Laboratories, 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 DE-AC04-94AL85000 and supported in part by Sandia National Laboratories' Advanced Simulation and Computing Physics and Engineering Models program. NR 29 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 2 BP 1677 EP 1684 DI 10.1016/j.proci.2016.07.014 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP5ZY UT WOS:000397458900006 ER PT J AU Karami, S Talei, M Hawkes, ER Chen, JH AF Karami, Shahram Talei, Mohsen Hawkes, Evatt R. Chen, Jacqueline H. TI Local extinction and reignition mechanism in a turbulent lifted flame: A direct numerical simulation study SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Lifted flame; Local extinction; Reignition; Edge flame; DNS ID PARTIALLY PREMIXED COMBUSTION; DIFFUSION FLAME; EDGE FLAME; JET; STABILIZATION; EVOLUTION; MODELS; HOLES AB Local extinction and reignition is studied in a direct numerical simulation (DNS) dataset of a turbulent lifted flame [1]. Extinction holes are identified as regions on the stoichiometric surface which have a product mass fraction less than a critical value. Using this criterion, thirty individual holes are identified and tracked in time. It is observed that large outwardly pushing structures caused compressive strain rates normal to the mixturefraction iso-surface. These high strain rates caused high dissipation rates and the initiation of the extinction process, leading to the initial creation of holes. Extinction, i.e. hole growth, then occurs in two phases. In the first phase, the edge-propagation velocity is initially negative and the fluid dynamic tangential strain rate on the hole surface is positive, leading to rapid hole growth. Subsequently, in the second phase, local compressive strain rates at the flame edge relax, and the edge-flame propagation velocity switches to positive. However, in this second phase, the hole continues to expand because of positive tangential strain rate on the hole's surface, which dominates over the healing effect of positive edge-flame propagation velocities. When reignition starts, the edge-propagation velocity is mainly affected by the product-mass fraction displacement speed and shows a dependency on curvature and scalar dissipation rate, similar to what is expected in edge-flame propagation. An analysis of thermal diffusion on the unburned portion of the mixture-fraction iso-surface shows that the edge-flame propagation mechanism dominates turbulent engulfment during reignition in this study. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Karami, Shahram; Hawkes, Evatt R.] Univ New South Wales, Sch Photovoltaic & Renewable Energy Engn, Sydney, NSW 2052, Australia. [Talei, Mohsen] Univ Melbourne, Dept Engn Mech, Melbourne, Vic 3010, Australia. [Hawkes, Evatt R.] Univ New South Wales, Sch Mech & Manufact Engn, Sydney, NSW 2052, Australia. [Chen, Jacqueline H.] Combust Res Facil, Sandia Natl Labs, Livermore, CA 94551 USA. RP Hawkes, ER (reprint author), Univ New South Wales, Sch Photovoltaic & Renewable Energy Engn, Sydney, NSW 2052, Australia. EM evatt.hawkes@unsw.edu.au FU Australian Research Council; Division of Chemical Sciences, Geosciences and Bio-sciences, the Office of Basic Energy Sciences, the U.S. Department of Energy; U.S. Department of Energy [DE-AC04-94-AL85000]; Australian Government FX This work was supported by the Australian Research Council. The work at Sandia National Laboratories was supported by the Division of Chemical Sciences, Geosciences and Bio-sciences, the Office of Basic Energy Sciences, the U.S. Department of Energy. Sandia National Laboratories is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. Department of Energy under contract DE-AC04-94-AL85000. The research benefited from computational resources provided through the National Computational Merit Allocation Scheme, supported by the Australian Government. The computational facilities supporting this project included the Australian NCI National Facility, Intersect Australia Pty Ltd., Pawsey Supercomputing Centre. NR 27 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 2 BP 1685 EP 1692 DI 10.1016/j.proci.2016.07.121 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP5ZY UT WOS:000397458900007 ER PT J AU Richardson, ES Chen, JH AF Richardson, Edward S. Chen, Jacqueline H. TI Analysis of turbulent flame propagation in equivalence ratio-stratified flow SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Stratified; Partially-premixed; Direct Numerical Simulation; Displacement speed; Flame surface density ID CHARACTERISTIC BOUNDARY-CONDITIONS; NUMERICAL-SIMULATION; AIR COMBUSTION AB Equivalence ratio-stratified combustion is an important technology for achieving stable low-emission operation in internal combustion engines and gas turbines. This study examines how equivalence ratio stratification affects the physics of turbulent flame propagation using Direct Numerical Simulation. Three-dimensional simulations of a turbulent slot-Bunsen flame configuration are performed with accurate multistep kinetic modelling for methane-air combustion. We compare one perfectly-premixed and three equivalence ratio-stratified cases with the mean equivalence ratio gradient aligned with, tangential to or opposed to the mean flame brush. The simulation results are analysed in terms of flame surface area and the burning intensity. The local effects of stratification are then investigated further by examining statistics of the displacement speed conditioned on the flame-normal equivalence ratio gradient. The local burning intensity is found to depend on the orientation of the stratification with respect to the flame front, so that burning intensity is enhanced when the flame speed in the products is faster than in the reactants. This effect of alignment between equivalence ratio gradients and flame fronts has been observed previously in laminar flames and it is found here that it also affects the global behaviour of turbulent flames. The flame surface area is also influenced by equivalence ratio stratification and this may be explained by differences in the surface-averaged consumption rate and differential propagation effects due to flame speed variations associated with equivalence ratio fluctuations. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Richardson, Edward S.] Univ Southampton, Fac Engn & Environm, Room 5103,Bldg 13, Southampton SO17 1BJ, Hants, England. [Chen, Jacqueline H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. RP Richardson, ES (reprint author), Univ Southampton, Fac Engn & Environm, Room 5103,Bldg 13, Southampton SO17 1BJ, Hants, England. EM e.s.richardson@soton.ac.uk FU Division of Chemical Sciences, Geosciences and Bio-sciences, the Office of Basic Energy Sciences, the U.S. Department of Energy; U.S. Department of Energy [DE-AC04-94-AL85000, DE-AC02-05CH11231]; Office of Science of the U.S. Department of Energy [DE-AC0500OR22725]; Engineering and Physical Sciences Research Council (UK) [EP/I004564/1] FX This work was supported by the Division of Chemical Sciences, Geosciences and Bio-sciences, the Office of Basic Energy Sciences, the U.S. Department of Energy. Sandia National Laboratories is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. Department of Energy under contract DE-AC04-94-AL85000. This research used resources of the National Center for Computational Sciences at Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under contract no. DE-AC0500OR22725, and the NERSC at Lawrence Berkeley National Laboratory, which is supported by the U.S. Department of Energy under contract no. DE-AC02-05CH11231. E.S. Richardson is grateful for funding from the Engineering and Physical Sciences Research Council (UK) (EP/I004564/1). NR 25 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 2 BP 1729 EP 1736 DI 10.1016/j.proci.2016.06.140 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP5ZY UT WOS:000397458900012 ER PT J AU Cutcher, HC Barlow, RS Magnotti, G Masri, AR AF Cutcher, H. C. Barlow, R. S. Magnotti, G. Masri, A. R. TI Turbulent flames with compositionally inhomogeneous inlets: Resolved measurements of scalar dissipation rates SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Turbulent flames; Scalar dissipation rates; Partially premixed flames; Inhomogeneous composition ID METHANE/AIR JET FLAMES; LENGTH SCALES; COMBUSTION; DIAGNOSTICS; MODEL AB Highly resolved measurements of scalar dissipation rates in turbulent piloted CH4/air flames with compositionally inhomogeneous inlets are presented. These were performed using Sandia's Raman-Rayleigh-LIF system but with data acquisition and processing strategies that result in enhanced spatial resolution and reduced noise. They complement earlier measurements with coarser resolution. The burner stabilising these flames enables variability in the mixture fraction profile at the exit plane. Earlier studies have shown enhanced stability at an optimal compositional inlet profile that leads to multiple modes of combustion, with premixed-stratified flames close to the jet exit but transitioning to diffusion-dominated burning downstream. It is found that at upstream locations, for jets with homogeneous inlets as well as for the high-temperature regions of flames with inhomogeneous inlets, both fine and coarse measurements of scalar dissipation rates yield similar results, giving confidence that measurements resolve the local dissipation scales. Downstream locations in homogeneous mixtures also show similar results for both coarse and fine measurements across all mixtures. Differences arise in the rich, inner regions of turbulent flames with inhomogeneous inlets, where the fine resolution measurements are more reliable due to the existence of steep gradients in composition. Both data sets provide a comprehensive platform to enhance the modelling of turbulent flames in the presence of multi-modes of combustion. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Cutcher, H. C.; Masri, A. R.] Univ Sydney, Sch Aerosp Engn, Sch Mech & Mech Engn, Sydney, NSW 2006, Australia. [Barlow, R. S.; Magnotti, G.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA. RP Cutcher, HC (reprint author), Univ Sydney, Fac Engn, Sch AMME, Bldg J07, Sydney, NSW 2006, Australia. EM hcut6115@uni.sydney.edu.au FU Australian Research Council; Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, US Department of Energy; United States Department of Energy [DE-AC04-94-AL85000] FX Work at the University of Sydney was supported by the Australian Research Council. Work at Sandia was supported by the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, US Department of Energy. Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under contract DE-AC04-94-AL85000. Contributions by Bob Harmon in support of these experiments are gratefully acknowledged. NR 22 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 2 BP 1737 EP 1745 DI 10.1016/j.proci.2016.07.093 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP5ZY UT WOS:000397458900013 ER PT J AU Coriton, B Frank, JH AF Coriton, Bruno Frank, Jonathan H. TI Impact of heat release on strain rate field in turbulent premixed Bunsen flames SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Tomographic PIV; Turbulent premixed flames; Strain rate; Dilatation ID TOMOGRAPHIC PIV MEASUREMENTS; OH PLIF; COMBUSTION; ALIGNMENT AB The effects of combustion on the strain rate field are investigated in turbulent premixed CH4/air Bun-sen flames using simultaneous tomographic PIV and OH LIF measurements. Tomographic PIV provides three-dimensional velocity measurements, from which the complete strain rate tensor is determined. The OH LIF measurements are used to determine the position of the flame surface and the flame-normal orientation within the imaging plane. This combination of diagnostic techniques enables quantification of divergence as well as flame-normal and tangential strain rates, which are otherwise biased using only planar measurements. Measurements are compared in three lean-to-stoichiometric flames that have different amounts of heat release and Damkohler numbers greater than unity. The effects of heat release on the principal strain rates and their alignment relative to the local flame normal are analyzed. The extensive strain rate preferentially aligns with the flame normal in the reaction zone, which has been indicated by previous studies. The strength of this alignment increases with increasing heat release and, as a result, the flame-normal strain rate becomes highly extensive. These effects are associated with the gas expansion normal to the flame surface, which is largest for the stoichiometric flame. In the preheat zone, the compressive strain rate has a tendency to align with the flame normal. Away from the flame front, the flame - strain rate alignment is arbitrary in both the reactants and products. The flame-tangential strain rate is on average positive across the flame front, and therefore the turbulent strain rate field contributes to the enhancement of scalar gradients as in passive scalar turbulence. Although increases in heat release result in larger positive values of the divergence as well as flame-normal and tangential strain rates, the tangential strain rate has a weaker dependence on heat release than the flame-normal strain rate and the divergence. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Coriton, Bruno; Frank, Jonathan H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. RP Frank, JH (reprint author), POB 969,MS 9053, Livermore, CA 94551 USA. EM jhfrank@sandia.gov FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences; U.S. Department of Energy [DE-AC04-94-AL85000] FX The authors thank Dr. Hemanth Kolla for insightful discussions and Mr. Erxiong Huang for technical assistance in the laboratory. This research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. Department of Energy under contract DE-AC04-94-AL85000. NR 19 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 2 BP 1885 EP 1892 DI 10.1016/j.proci.2016.07.006 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP5ZY UT WOS:000397458900030 ER PT J AU Stahler, T Geyer, D Magnotti, G Trunk, P Dunn, MJ Barlow, RS Dreizler, A AF Stahler, Thabo Geyer, Dirk Magnotti, Gaetano Trunk, Philipp Dunn, Matthew J. Barlow, Robert S. Dreizler, Andreas TI Multiple conditioned analysis of the turbulent stratified flame A SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Turbulent combustion; Lean-premixed combustion; Stratified flames; Multiple conditioned data analysis; Raman/Rayleigh scattering ID METHANE/AIR FLAMES; NUMERICAL-ANALYSIS; EQUIVALENCE RATIO; BURNER AB To explore the effect of stratification on lean premixed combustion in a turbulent flow, an experimental investigation on the TSFA flame of the Darmstadt stratified burner is conducted. Spatially highly resolved major species concentrations and temperature are measured by 1D Raman-Rayleigh. Temperature gradients from line data are corrected to the flame front normal by the means of Crossed Planar Rayleigh Imaging. A conditioning based on multiple criteria relevant for stratified combustion is applied to the large dataset and allows to analyze the impact of stratification on the flame structure. Conditioning criteria are the local equivalence ratio (phi = 0.75), the local thermal progress variable (c = 0.54), the stratification level (instantaneous flame-normal gradient in equivalence ratio), and a temperature difference over the 1D probe volume, ensuring the flame front is included. Conditionally averaged quantities such as temperature profiles in the flame-normal coordinate system, equivalence ratio, H-2 mass fractions, and temperature gradients are pa-rameterized on the local equivalence ratio gradient in order to understand the impact of stratification on the flame structure. The temperature profiles in this back-supported configuration are more affected on the reactant side than on the product side by stratification. In contrast to that, equivalence ratios as well as mass fractions of hydrogen are found to be sensitive to stratification on the product side as well as in the reactants. Profiles are altered even in the reaction zone by enhancing the equivalence ratio gradients, which is in contrast to results obtained in the Cambridge/Sandia configuration. This finding indicates the influ-ence of turbulence on stratified combustion in the thin-reaction-zone regime, as characterized for instance by the difference in Karlowitz and Damkohler numbers for the Darmstadt versus the Cambridge/Sandia configuration. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Stahler, Thabo; Trunk, Philipp; Dreizler, Andreas] Tech Univ Darmstadt, Fachgebiet Reakt Stromungen & Messtech RSM, Jovanka Bontschits Str 2, D-64287 Darmstadt, Germany. [Geyer, Dirk] Hsch Darmstadt, Thermodynam & Alternat Antriebe, Schofferstrasse 3, D-64295 Darmstadt, Germany. [Magnotti, Gaetano; Barlow, Robert S.] Sandia Natl Labs, Livermore, CA USA. [Dunn, Matthew J.] Univ Sydney, Sch Aerosp & Mech Engn, Sch Mech & Mech Engn, Sydney, NSW 2006, Australia. RP Geyer, D (reprint author), Hsch Darmstadt, Thermodynam & Alternat Antriebe, Schofferstrasse 3, D-64295 Darmstadt, Germany. EM dirk.geyer@h-da.de FU Deutsche Forschungsgemeinschaft (DFG) [DR 3 74/13, GE 2523/1]; Gottfried Wilhelm Leibniz-Preis (DFG); United States Department of Energy, Office of Basic Energy Science, and Biosciences; United States Department of Energy [DE-AC04-94-AL85000] FX We gratefully acknowledge financial support by the Deutsche Forschungsgemeinschaft (DFG) through DR 3 74/13 and GE 2523/1. A. Dreizler was financially supported by the Gottfried Wilhelm Leibniz-Preis (DFG). Work at Sandia was supported by the United States Department of Energy, Office of Basic Energy Science, and Biosciences. Sandia National Laboratories is a multiprogram operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under contract DE-AC04-94-AL85000. The authors also thank Bob Harmon for his contributions to the experiments. NR 14 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 2 BP 1947 EP 1955 DI 10.1016/j.proci.2016.08.070 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP5ZY UT WOS:000397458900037 ER PT J AU Kamal, MM Coriton, B Zhou, RG Frank, JH Hochgreb, S AF Kamal, M. Mustafa Coriton, Bruno Zhou, Ruigang Frank, Jonathan H. Hochgreb, Simone TI Scalar dissipation rate and scales in swirling turbulent premixed flames SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Turbulent premixed flame; Scalar dissipation rate; Dissipative structures; Swirl burner; 2D Rayleigh scattering ID BURNING VELOCITIES; SURFACE DENSITIES; JET FLAMES; NEAR-FIELD; COMBUSTION; FLOWS; RESOLUTION; CHEMISTRY; REGIME; MODEL AB Simultaneous Rayleigh scattering and OH LIF imaging measurements of temperature and OH were used to investigate the properties of turbulent premixed flames, including the nature of the 2D thermal structures and scalar dissipation rate in the Cambridge/Sandia swirling bluff body stabilized flames, with and without the effect of swirl. Swirl creates enhanced turbulence as well as outer flow entrainment, and disrupts the pre-flame zone significantly, whilst the high temperature reaction zone as marked by OH remains relatively intact. In particular, the temperature at the location of maximum OH gradient shows very low variance across the flame region. The 2D image analysis of OH and temperature shows that the corresponding 2D gradients are aligned up to a distance of half the laminar flame thickness away from the flame front, deviating significantly in the case of swirling flames beyond that region. As in previous investigations in diffusion flames, the mean width of the observed thermal structures increases from 300 to 600 mu m near the flame, with a main mode around the laminar flame thermal width in the unswirled case. The correlation between 2D thermal dissipation and variance of the reaction progress variable extracted from the images shows a direct proportionality, with a slope which agrees well with theory in the region of high turbulence away from the base. At the base of the flame where turbulence is low, the local scalar dissipation becomes a function of the local temperature via the thermal diffusivity. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Kamal, M. Mustafa; Zhou, Ruigang; Hochgreb, Simone] Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England. [Coriton, Bruno; Frank, Jonathan H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. [Kamal, M. Mustafa] Univ Engn & Technol, Dept Mech Engn, Peshawar, Pakistan. RP Kamal, MM (reprint author), Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England. EM mustafa.kamal@cantab.net FU Leverhulme Trust; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences; U.S. Department of Energy [DE-AC04-94-AL85000] FX The Leverhulme Trust funded the collaboration through an International Network grant for Stratified Flames. This work at Sandia was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. Department of Energy under contract DE-AC04-94-AL85000. NR 34 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 2 BP 1957 EP 1965 DI 10.1016/j.proci.2016.08.067 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP5ZY UT WOS:000397458900038 ER PT J AU Kuron, M Hawkes, ER Ren, ZY Tang, JCK Zhou, H Chen, JH Lu, TF AF Kuron, Michael Hawkes, Evatt R. Ren, Zhuyin Tang, Joshua C. K. Zhou, Hua Chen, Jacqueline H. Lu, Tianfeng TI Performance of transported PDF mixing models in a turbulent premixed flame SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Turbulent premixed flames; Direct numerical simulation; Transported probability density function; Micro-mixing models ID PROBABILITY DENSITY-FUNCTION; REACTIVE FLOWS; SIMULATIONS AB Modeling of premixed turbulent flames is challenging due to the effects of strong turbulence-chemistry interaction. In the transported probability density function (TPDF) methods, chemical reactions are treated exactly, while molecular mixing needs to be modeled. In the present study, the performance of three widely used mixing models, namely the Interaction by Exchange with the Mean (IEM), Modified Curl (MC), and Euclidean Minimum Spanning Tree (EMST) models, are assessed using direct numerical simulation (DNS) data of a lean premixed hydrogen-air slot jet flame simulated at Sandia. The DNS provides initial conditions and time varying input quantities, including the mean velocity, turbulent diffusion coefficient, and scalar mixing rate for the TPDF simulations. A number of progress variable definitions are explored, as well as the commonly used constant mechanical-to-scalar mixing timescale model. It is found that the EMST model provides the best prediction of the flame structure and flame propagation speed out of the models tested. The IEM model implies a qualitatively incorrect conditional mean and RMS diffusion rate, while the MC model can qualitatively capture the conditional mean diffusion rate. Only the EMST model can accurately predict the conditional mean diffusion rate for this flame, which can be attributed to its enforcement of mixing that is local in composition space. Finally, a parametric study on the mechanical-to-scalar timescale ratio is performed. It is found that the optimal choice for the timescale ratio varies by a factor of 2 for the two DNS cases study, despite the cases having the same configuration. Therefore, this commonly used approach does not appear to be viable for turbulent premixed flames and further attention to mixing timescale models for reactive scalars is merited. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Kuron, Michael; Lu, Tianfeng] Univ Connecticut, Dept Mech Engn, 191 Auditorium Rd U-3139, Storrs, CT 06269 USA. [Hawkes, Evatt R.; Tang, Joshua C. K.] Univ New South Wales, Sch Mech & Mfg Engn, Sydney, NSW 2052, Australia. [Hawkes, Evatt R.] Univ New South Wales, Sch Photovolta & Renewable Energy Engn, Sydney, NSW 2052, Australia. [Ren, Zhuyin; Zhou, Hua] Tsinghua Univ, Ctr Combust Energy, Beijing 100084, Peoples R China. [Ren, Zhuyin; Zhou, Hua] Tsinghua Univ, Sch Aerosp Engn, Beijing 100084, Peoples R China. [Chen, Jacqueline H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 96551 USA. RP Kuron, M (reprint author), Univ Connecticut, Dept Mech Engn, 191 Auditorium Rd U-3139, Storrs, CT 06269 USA. EM michael.kuron@uconn.edu RI Hawkes, Evatt/C-5307-2012 OI Hawkes, Evatt/0000-0003-0539-7951 FU National Science Foundation [CBET-1258646]; Department of Energy [CBET-1258646]; Division of Chemical Sciences, Geosciences and Bio-Sciences, the Office of Basic Energy Sciences, the U.S. Department of Energy; U.S. Department of Energy [DE-AC04-94-AL85000]; U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists, Office of Science Graduate Student Research (SCGSR) program; DOE [DE-AC05-06OR23100]; National Natural Science Foundation of China [91441202]; Australian Research Council FX This work was supported by the National Science Foundation and the Department of Energy through the NSF-DOE Partnership on Advanced Combustion Engines Program under Grant CBET-1258646. The work at Sandia was supported by the Division of Chemical Sciences, Geosciences and Bio-Sciences, the Office of Basic Energy Sciences, the U.S. Department of Energy. Sandia National Laboratories is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. Department of Energy under contract DE-AC04-94-AL85000. This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists, Office of Science Graduate Student Research (SCGSR) program. The SCGSR program is administered by the Oak Ridge Institute for Science and Education for the DOE under contract number DE-AC05-06OR23100. The work at Tsinghua University was supported by National Natural Science Foundation of China (91441202). The work at the University of New South Wales, Australia, was supported by the Australian Research Council and by access to the Australian National Computational Infrastructure and the Pawsey Supercomputing Centre. NR 19 TC 1 Z9 1 U1 2 U2 2 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 2 BP 1987 EP 1995 DI 10.1016/j.proci.2016.05.019 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP5ZY UT WOS:000397458900041 ER PT J AU Aspden, AJ Bell, JB Day, MS Egolfopoulos, FN AF Aspden, A. J. Bell, J. B. Day, M. S. Egolfopoulos, F. N. TI Turbulence-flame interactions in lean premixed dodecane flames SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Turbulent premixed flames; Direct numerical simulation; Detailed chemistry; Low Mach number flow; Dodecane ID DIRECT NUMERICAL-SIMULATION; HIGH KARLOVITZ NUMBERS; COMPLEX CHEMISTRY; H-2/AIR FLAMES; COMBUSTION; CH4/AIR AB Turbulent lean premixed dodecane/air flames are simulated in a doubly-periodic domain using detailed kinetics and transport over a range of Karlovitz number. We observe extensive thickening of thermal profiles through the flames that increases with turbulent intensity. The high Lewis number of the flames acts to sup-press wrinkling of the flame resulting in considerably lower turbulent flame speeds than is observed for lower molecular weight fuels. The impact of high Lewis number is also reflected in a negative correlation of local consumption-based flame speed with curvature. Characteristic of heavy hydrocarbons, pyrolysis of the fuel into smaller fuel fragments is separated in temperature from the primary consumpution of oxygen, which peaks at a higher temperature where the fuel fragments are consumed. The resulting intermediate species are partially entrained within the cool region ahead of the flame, but the overall pyrolysis-oxidation sequence appears essentially unaffected by turbulent mixing; however, the peak rates of these reactions are dramatically reduced. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Aspden, A. J.] Univ Southampton, Math Sci, Southampton SO17 1BJ, Hants, England. [Aspden, A. J.; Bell, J. B.; Day, M. S.] Lawrence Berkeley Natl Lab, Ctr Computat Sci & Engn, Mailstop 50A 1148,1 Cyclotron Rd, Berkeley, CA 94720 USA. [Egolfopoulos, F. N.] Univ Southern Calif, Dept Aerosp & Mech Engn, Los Angeles, CA 90089 USA. RP Day, MS (reprint author), Lawrence Berkeley Natl Lab, Ctr Computat Sci & Engn, Mailstop 50A 1148,1 Cyclotron Rd, Berkeley, CA 94720 USA. EM MSDay@lbl.gov OI Aspden, Andy/0000-0002-2970-4824 FU DOE Applied Mathematics Research Program of the DOE Office of Advanced Scientific Computing Research under the U.S. Department of Energy [DE-AC02-05CH11231]; NSF [CBET-1512214] FX JBB and MSD were supported by the DOE Applied Mathematics Research Program of the DOE Office of Advanced Scientific Computing Research under the U.S. Department of Energy Contract no. DE-AC02-05CH11231. The work at USC was supported by the NSF under Grant no. CBET-1512214. NR 22 TC 1 Z9 1 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 2 BP 2005 EP 2016 DI 10.1016/j.proci.2016.07.068 PG 12 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP5ZY UT WOS:000397458900043 ER PT J AU Wang, HO Hawkes, ER Zhou, B Chen, JH Li, ZS Alden, M AF Wang, Haiou Hawkes, Evatt R. Zhou, Bo Chen, Jacqueline H. Li, Zhongshan Alden, Marcus TI A comparison between direct numerical simulation and experiment of the turbulent burning velocity-related statistics in a turbulent methane-air premixed jet flame at high Karlovitz number SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Direct numerical simulation; High Karlovitz number; Lean premixed combustion; Turbulent burning velocity ID COMBUSTION; CHEMISTRY; REGIME AB A three-dimensional (3D) direct numerical simulation (DNS) of an experimental turbulent premixed jet flame at high Karlovitz number was studied. The DNS resolution adequately resolves both the flame and turbulence structures. A reduced chemical mechanism for premixed CH4/air flames with NOx based on GRI-Mech3.0 was used, including 268 elementary reactions, and 28 transported species. Consistent post-processing methods were applied to both the DNS and experimental data to evaluate turbulent burning velocity-related statistics, namely the flame surface density (FSD), and the flame curvature. Good agreement was achieved for the 2D comparisons. The DNS data were further analysed and provide 3D statistics unattainable from the experiment. The ratio of the 3D and 2D flame surface densities was estimated. The results are comparable with other values reported for various experimental flames. The 3D and 2D flame curvatures were also compared and their distributions are shown to be quite different owing to the round on-average geometry. Instantaneous images of the heat release surrogate, [CH2O][OH], between the DNS and experiment agreed qualitatively. Various other experimentally obtainable surrogates for heat release rate including [CH2O][H], [CH2O][O], [HCO], and [CH] are also evaluated and compared using the DNS. The inner structure of the flame was compared between the DNS and experiment in terms of the joint PDFs of OH concentration and temperature. Generally good agreement was obtained; discrepancies may be due to the inconsistency of assumed equilibrium levels of OH concentration in the co-flow. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Wang, Haiou; Hawkes, Evatt R.] Univ New South Wales, Sch Mech & Mfg Engn, Kensington, NSW 2052, Australia. [Hawkes, Evatt R.] Univ New South Wales, Sch Photovolta & Renewable Energy Engn, Kensington, NSW 2052, Australia. [Zhou, Bo; Li, Zhongshan; Alden, Marcus] Lund Univ, Div Combust Phys, POB 118, S-22100 Lund, Sweden. [Chen, Jacqueline H.] Sandia Natl Labs, Livermore, CA 94550 USA. RP Wang, HO (reprint author), Univ New South Wales, Sch Mech & Mfg Engn, Kensington, NSW 2052, Australia. EM haiou.wang@unsw.edu.au RI Hawkes, Evatt/C-5307-2012 OI Hawkes, Evatt/0000-0003-0539-7951 FU Australian Research Council; Australian Government; Government of Western Australia; Division of Chemical Sciences, Geosciences and Biosciences, the Office of Basic Energy Sciences, the US Department of Energy (DOE); US Department of Energy [De-AC04-94-AL85000]; Swedish Energy Agency; ERC Advanced Grant, TUCLA FX This work was supported by the Australian Research Council. This research used resources provided by the Pawsey Supercomputing Centre with funding from the Australian Government and the Government of Western Australia. The research was also supported by computational resources at Pawsey awarded through the National Computational Merit Allocation Scheme. The work at Sandia National Laboratories was supported by the Division of Chemical Sciences, Geosciences and Biosciences, the Office of Basic Energy Sciences, the US Department of Energy (DOE). Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the US Department of Energy under contract De-AC04-94-AL85000. The work at Lund University was supported by the Swedish Energy Agency and the ERC Advanced Grant, TUCLA. NR 39 TC 1 Z9 1 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 2 BP 2045 EP 2053 DI 10.1016/j.proci.2016.07.104 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP5ZY UT WOS:000397458900047 ER PT J AU Doisneau, F Arienti, M Oefelein, J AF Doisneau, F. Arienti, M. Oefelein, J. TI On Multi-Fluid models for spray-resolved LES of reacting jets SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Atomization; Dense spray; Mixing layer; Spray combustion; Large Eddy Simulation ID LARGE-EDDY SIMULATION; INTERNAL-COMBUSTION ENGINES; EVAPORATING SPRAYS; LIQUID JET; N-DODECANE; FLOWS; ATOMIZATION AB Numerical simulation of sprays can potentially be used for assessing the performance and variability of engines. But today's simulations only provide average quantities, after calibration. Spray injection can be thought of as a multiscale problem with 4 levels (chamber, mixing layer, drop scale, and nozzle). Because of their complex interactions, increasing predictivity requires simulations to capture more of these scales. To assess the trade-offs in this regard, we perform a review of recent Diesel spray simulations. After highlighting the importance of the mixing layer in driving spray dynamics, we analyze various two-phase flow formalisms and show the potential benefits of a Eulerian spray formulation combined with Large Eddy Simulation (LES) to capture a variable-density mixing layer (VDML). We then present a framework and numerical methods to make this description operative and show how it performs on a realistic autoignition case called Spray A. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Doisneau, F.; Arienti, M.; Oefelein, J.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. RP Doisneau, F (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. EM francois.doisneau@gmail.com FU Sandia National Laboratories' Laboratory Directed Research and Development (LDRD) program; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Support by Sandia National Laboratories' Laboratory Directed Research and Development (LDRD) program is also gratefully acknowledged. The authors also thank Layal Hakim for providing the two-step chemistry model. 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 65 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 2 BP 2441 EP 2450 DI 10.1016/j.proci.2016.07.120 PG 10 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP5ZY UT WOS:000397458900090 ER PT J AU Dahms, RN Paczko, GA Skeen, SA Pickett, LM AF Dahms, Rainer N. Paczko, Guenter A. Skeen, Scott A. Pickett, Lyle M. TI Understanding the ignition mechanism of high-pressure spray flames SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Flamelet; LLNL kinetics; Optical diagnostics; Auto-ignition; Turbulence-chemistry-interactions ID DIRECT NUMERICAL-SIMULATION; LARGE-EDDY SIMULATION; COOL-FLAMES; COMBUSTION AB A conceptual model for turbulent ignition in high-pressure spray flames is presented. The model is motivated by first-principles simulations and optical diagnostics applied to the Sandia n-dodecane experiment. The La-grangian flamelet equations are combined with full LLNL kinetics (2755 species; 11,173 reactions) to resolve all time and length scales and chemical pathways of the ignition process at engine-relevant pressures and turbulence intensities unattainable using classic DNS. The first-principles value of the flamelet equations is established by a novel chemical explosive mode-diffusion time scale analysis of the fully-coupled chemical and turbulent time scales. Contrary to conventional wisdom, this analysis reveals that the high Damkhler number limit, a key requirement for the validity of the flamelet derivation from the reactive Navier-Stokes equations, applies during the entire ignition process. Corroborating Rayleigh-scattering and formaldehyde PLIF with simultaneous schlieren imaging of mixing and combustion are presented. Our combined analysis establishes a characteristic temporal evolution of the ignition process. First, a localized first-stage ignition event consistently occurs in highest temperature mixture regions. This initiates, owed to the intense scalar dissipation, a turbulent cool flame wave propagating from this ignition spot through the entire flow field. This wave significantly decreases the ignition delay of lower temperature mixture regions in comparison to their homogeneous reference. This explains the experimentally observed formaldehyde formation across the entire spray head prior to high-temperature ignition which consistently occurs first in a broad range of rich mixture regions. There, the combination of first-stage ignition delay, shortened by the cool flame wave, and the subsequent delay until second-stage ignition becomes minimal. A turbulent flame subsequently propagates rapidly through the entire mixture over time scales consistent with experimental observations. We demonstrate that the neglect of turbulence-chemistry-interactions fundamentally fails to capture the key features of this ignition process. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Dahms, Rainer N.; Skeen, Scott A.; Pickett, Lyle M.] Combust Res Facil, Sandia Natl Labs, Livermore, CA 94551 USA. [Paczko, Guenter A.] Rhein Westfal TH Aachen, Inst Combust Technol, Aachen, Germany. RP Dahms, RN (reprint author), Combust Res Facil, Sandia Natl Labs, Livermore, CA 94551 USA. EM rndahms@sandia.gov FU Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy; U.S. Department of Energy, Office of Vehicle Technologies; U.S. Department of Energy [DE-AC04-94AL85000] FX This research was funded by the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. Support was also provided by the U.S. Department of Energy, Office of Vehicle Technologies. Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. Department of Energy under contract DE-AC04-94AL85000. This research was performed at the Combustion Research Facility, Sandia National Laboratories, Livermore, California. NR 22 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 2 BP 2615 EP 2623 DI 10.1016/j.proci.2016.08.023 PG 9 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP5ZY UT WOS:000397458900109 ER PT J AU Jackson, SI AF Jackson, Scott I. TI The dependence of Ammonium-Nitrate Fuel-Oil (ANFO) detonation on confinement SO PROCEEDINGS OF THE COMBUSTION INSTITUTE LA English DT Article DE Detonation; Cylinder test; Equation of state ID HIGH-SOUND-SPEED; NONIDEAL EXPLOSIVES; CYLINDER AB As detonation is a coupled fluid-chemical process, flow divergence inside the detonation reaction zone can strongly influence detonation velocity and energy release. Such divergence is responsible for the diameter-effect and failure-diameter phenomena in condensed-phase explosives and particularly dominant in detonation of nonideal explosives such as Ammonium Nitrate and Fuel Oil (ANFO). In this study, the effect of reaction zone flow divergence on ANFO detonation was explored through variation of the inert confinement and explosive diameter in the rate-stick geometry with cylinder expansion experiments. New tests are discussed and compared to prior experiments. Presented results include the detonation velocity as a function of diameter and confinement, reaction zone times, detonation product isentropes and energies, as well as sonic surface pressures and velocities. Product energy densities and isentropes were found to increase with detonation velocity, indicating more complete chemical reaction with increased detonation velocity. Detonation reaction zone times were found to scale with the acoustic transit time of the confiner wall and used to show that the ANFO diameter effect scaled with the reaction zone time for a particle along the flow centerline, regardless of the confinement. Such a result indicates that the ANFO reaction mechanisms are sufficiently slow that the centerline fluid expansion timescale is a limiting factor controlling detonation velocity and energy release. (C) 2016 by The Combustion Institute. Published by Elsevier Inc. C1 [Jackson, Scott I.] Los Alamos Natl Lab, Shock & Detonat Phys Grp, Los Alamos, NM 87545 USA. RP Jackson, SI (reprint author), Los Alamos Natl Lab, Shock & Detonat Phys Grp, Los Alamos, NM 87545 USA. EM sjackson@lanl.gov FU U.S. Department of Energy's Dynamic Materials Properties ("Campaign 2") program FX The author acknowledges significant technical discussions on this topic with Mark Short, who was also the driving force behind the aluminum-confined ANFO experiments. The author is also grateful to Gerrit Sutherland for noting that Eq. 1 in Jackson [9] was inconsistent with the output of hydrocode computations of the CYLEX geometry. Funding for this analysis was provided by the U.S. Department of Energy's Dynamic Materials Properties ("Campaign 2") program. The copper CYLEX experiments were supported by the Department of Homeland Security. NR 13 TC 0 Z9 0 U1 2 U2 2 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1540-7489 EI 1873-2704 J9 P COMBUST INST JI Proc. Combust. Inst. PY 2017 VL 36 IS 2 BP 2791 EP 2798 DI 10.1016/j.proci.2016.09.027 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA EP5ZY UT WOS:000397458900129 ER PT J AU Veksler, BZ Boyd, R Myers, CW Gunzelmann, G Neth, H Gray, WD AF Veksler, Bella Z. Boyd, Rachel Myers, Christopher W. Gunzelmann, Glenn Neth, Hansjoerg Gray, Wayne D. TI Visual Working Memory Resources Are Best Characterized as Dynamic, Quantifiable Mnemonic Traces SO TOPICS IN COGNITIVE SCIENCE LA English DT Article; Proceedings Paper CT International Conference on Cognitive Modeling CY 2016 CL Univ Pk, Penn State, State College, PA HO Univ Pk, Penn State DE Visual working memory; Visual search; ACT-R; Eye tracking; Resource allocation ID SHORT-TERM-MEMORY; FLUID INTELLIGENCE; DISCRETE RESOURCE; CAPACITY; ALLOCATION; PRECISION; REPRESENTATIONS; CONJUNCTIONS; RESOLUTION; ATTENTION AB Visual working memory (VWM) is a construct hypothesized to store a small amount of accurate perceptual information that can be brought to bear on a task. Much research concerns the construct's capacity and the precision of the information stored. Two prominent theories of VWM representation have emerged: slot-based and continuous-resource mechanisms. Prior modeling work suggests that a continuous resource that varies over trials with variable capacity and a potential to make localization errors best accounts for the empirical data. Questions remain regarding the variability in VWM capacity and precision. Using a novel eye-tracking paradigm, we demonstrate that VWM facilitates search and exhibits effects of fixation frequency and recency, particularly for prior targets. Whereas slot-based memory models cannot account for the human data, a novel continuous-resource model does capture the behavioral and eye tracking data, and identifies the relevant resource as item activation. C1 [Veksler, Bella Z.; Boyd, Rachel] AFRL, Oak Ridge Inst Sci & Educ, 711 Human Performance Wing,2620 Q St,Bldg 852, Wright Patterson AFB, OH 45431 USA. [Myers, Christopher W.; Gunzelmann, Glenn] US Air Force, Res Lab, Washington, DC 20330 USA. [Neth, Hansjoerg] Univ Konstanz, Dept Psychol, Constance, Germany. [Gray, Wayne D.] Rensselaer Polytech Inst, Dept Cognit Sci, Troy, NY 12181 USA. RP Veksler, BZ (reprint author), AFRL, Oak Ridge Inst Sci & Educ, 711 Human Performance Wing,2620 Q St,Bldg 852, Wright Patterson AFB, OH 45431 USA. EM bellav717@gmail.com FU Air Force Research Laboratory's Warfighter Readiness Research Division; Air Force Office of Scientific Research [12RH05COR] FX This work was supported by the Air Force Research Laboratory's Warfighter Readiness Research Division and the Air Force Office of Scientific Research (grant #12RH05COR). This research was supported in part by an appointment to the Postgraduate Research Participation Program at the U.S. Air Force Research Laboratory, 711th Human Performance Wing, Human Effectiveness Directorate, Warfighter Readiness Research Division, Cognitive Models and Agents Branch administered by the Oak Ridge Institute for Science and Education through an interagency agreement between the U.S. Department of Energy and USAFRL. NR 38 TC 1 Z9 1 U1 0 U2 0 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1756-8757 EI 1756-8765 J9 TOP COGN SCI JI Top. Cogn. Sci. PD JAN PY 2017 VL 9 IS 1 SI SI BP 83 EP 101 DI 10.1111/tops.12248 PG 19 WC Psychology, Experimental SC Psychology GA EO0QZ UT WOS:000396404300008 PM 28067469 ER PT J AU James, CD Aimone, JB Miner, NE Vineyard, CM Rothganger, FH Carlson, KD Mulder, SA Draelos, TJ Faust, A Marinella, MJ Naegle, JH Plimpton, SJ AF James, Conrad D. Aimone, James B. Miner, Nadine E. Vineyard, Craig M. Rothganger, Fredrick H. Carlson, Kristofor D. Mulder, Samuel A. Draelos, Timothy J. Faust, Aleksandra Marinella, Matthew J. Naegle, John H. Plimpton, Steven J. TI A historical survey of algorithms and hardware architectures for neural-inspired and neuromorphic computing applications SO BIOLOGICALLY INSPIRED COGNITIVE ARCHITECTURES LA English DT Review DE Neuromorphic computing; Algorithms; Artificial neural networks; Data-driven computing; Machine learning; Pattern recognition ID TIMING-DEPENDENT PLASTICITY; VISUAL-PATTERN RECOGNITION; LARGE-SCALE MODEL; ADULT NEUROGENESIS; ELECTRONIC SYSTEMS; VERTEBRATE RETINA; HOPFIELD NETWORKS; BRAIN PROJECT; MEMORY DEVICE; DENTATE GYRUS AB Biological neural networks continue to inspire new developments in algorithms and microelectronic hardware to solve challenging data processing and classification problems. Here, we survey the history of neural-inspired and neuromorphic computing in order to examine the complex and intertwined trajectories of the mathematical theory and hardware developed in this field. Early research focused on adapting existing hardware to emulate the pattern recognition capabilities of living organisms. Contributions from psychologists, mathematicians, engineers, neuroscientists, and other professions were crucial to maturing the field from narrowly-tailored demonstrations to more generalizable systems capable of addressing difficult problem classes such as object detection and speech recognition. Algorithms that leverage fundamental principles found in neuroscience such as hierarchical structure, temporal integration, and robustness to error have been developed, and some of these approaches are achieving world-leading performance on particular data classification tasks. In addition, novel microelectronic hardware is being developed to perform logic and to serve as memory in neuromorphic computing systems with optimized system integration and improved energy efficiency. Key to such advancements was the incorporation of new discoveries in neuroscience research, the transition away from strict structural replication and towards the functional replication of neural systems, and the use of mathematical theory frameworks to guide algorithm and hardware developments. (C) 2016 Elsevier B.V. All rights reserved. C1 [James, Conrad D.; Aimone, James B.; Miner, Nadine E.; Vineyard, Craig M.; Rothganger, Fredrick H.; Carlson, Kristofor D.; Mulder, Samuel A.; Draelos, Timothy J.; Faust, Aleksandra; Marinella, Matthew J.; Naegle, John H.; Plimpton, Steven J.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Faust, Aleksandra] Google X, Mountain View, CA USA. RP James, CD (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM cdjame@sandia.gov FU Sandia National Laboratories' Laboratory Directed Research and Development Program; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors gratefully acknowledge financial support from Sandia National Laboratories' Laboratory Directed Research and Development Program, and specifically the Hardware Acceleration of Adaptive Neural Algorithms (HAANA) Grand Challenge Project. Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. NR 229 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2212-683X EI 2212-6848 J9 BIOL INSPIR COGN ARC JI Biol. Inspired Cogn. Archit. PD JAN PY 2017 VL 19 BP 49 EP 64 DI 10.1016/j.bica.2016.11.002 PG 16 WC Computer Science, Artificial Intelligence; Neurosciences SC Computer Science; Neurosciences & Neurology GA EO8PT UT WOS:000396952800006 ER PT J AU Vijayakumar, M Han, KS Hu, JZ Mueller, KT AF Vijayakumar, Murugesan Han, Kee Sung Hu, Jianzhi Mueller, Karl T. TI Molecular Level Structure and Dynamics of Electrolytes Using O-17 Nuclear Magnetic Resonance Spectroscopy SO EMAGRES LA English DT Article DE electrolytes; O-17 NMR; solvation structure; NMR relaxation; paramagnetic shift ID REDOX-FLOW BATTERY; LI-ION BATTERIES; FUNCTIONAL THEORY CALCULATIONS; CELL ELECTROLYTE; NMR-RELAXATION; ETHYLENE CARBONATE; EXCHANGE REACTIONS; SOLVATE STRUCTURES; AQUEOUS-SOLUTIONS; PROTON-EXCHANGE AB Electrolytes help harness the energy from electrochemical processes by serving as solvents and transport media for redox- active ions. Molecular- level interactions between ionic solutes and solvent molecules - commonly referred to as solvation phenomena - give rise to many functional properties of electrolytes such as ionic conductivity, viscosity, and stability. It is critical to understand the evolution of solvation phenomena as a function of competing counterions and solvent mixtures to predict and design the optimal electrolyte for a target application. Probing oxygen environments is of great interest as oxygens are located at strategic molecular sites in battery solvents and are directly involved in inter- and intramolecular solvation interactions. NMR signals from O-17 nuclei in battery electrolytes offer nondestructive bulk measurements of isotropic shielding, electric field gradient tensors, and transverse and longitudinal relaxation rates, which are excellent means for probing structure, bonding, and dynamics of both solute and solvent molecules. This article describes the use of O-17 NMR spectroscopy in probing the solvation structures of various electrolyte systems ranging from transition metal ions in aqueous solution to lithium cations in organic solvent mixtures. C1 [Vijayakumar, Murugesan; Han, Kee Sung; Hu, Jianzhi] Pacific Northwest Natl Lab, Richland, WA 99354 USA. [Mueller, Karl T.] Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Richland, WA USA. RP Vijayakumar, M (reprint author), Pacific Northwest Natl Lab, Richland, WA 99354 USA. FU Joint Center for Energy Storage Research(JCESR), an Energy Innovation Hub - US Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES); Office of Electricity (OE) Delivery and Energy Reliability, US DOE [57558]; DOE's Office of Biological and Environmental Research; US DOE [DE-AC05-76RL01830] FX The nonaqueous electrolyte synthesis and characterization research was supported by the Joint Center for Energy Storage Research(JCESR), an Energy Innovation Hub funded by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES). The aqueous electrolyte synthesis and characterization is supported by Office of Electricity (OE) Delivery and Energy Reliability (project manager: Dr. Imre Gyuk), US DOE under Contract #57558. The NMR measurements and computational modeling were performed at the Environmental Molecular Sciences Laboratory (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 operated for the US DOE by Battelle Memorial Institute under contract number DE-AC05-76RL01830. NR 69 TC 0 Z9 0 U1 1 U2 1 PU WILEY PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 2055-6101 J9 EMAGRES JI eMagRes PY 2017 VL 6 IS 1 BP 71 EP 82 DI 10.1002/9780470034590.emrstm1529 PG 12 WC Spectroscopy SC Spectroscopy GA EO3RJ UT WOS:000396611600005 ER PT J AU Gibbons, SJ Pabian, F Nasholm, SP Kvaerna, T Mykkeltveit, S AF Gibbons, S. J. Pabian, F. Nasholm, S. P. Kvaerna, T. Mykkeltveit, S. TI Accurate relative location estimates for the North Korean nuclear tests using empirical slowness corrections SO GEOPHYSICAL JOURNAL INTERNATIONAL LA English DT Article DE Time-series analysis; Inverse theory; Seismic monitoring and test-ban treaty verification ID TEST-SITE; EARTHQUAKE LOCATION; PUNGGYE-RI; CALIFORNIA; SEQUENCE AB Declared North Korean nuclear tests in 2006, 2009, 2013 and 2016 were observed seismically at regional and teleseismic distances. Waveform similarity allows the events to be located relatively with far greater accuracy than the absolute locations can be determined from seismic data alone. There is now significant redundancy in the data given the large number of regional and teleseismic stations that have recorded multiple events, and relative location estimates can be confirmed independently by performing calculations on many mutually exclusive sets of measurements. Using a 1-D global velocity model, the distances between the events estimated using teleseismic P phases are found to be approximately 25 per cent shorter than the distances between events estimated using regional Pn phases. The 2009, 2013 and 2016 events all take place within 1 km of each other and the discrepancy between the regional and teleseismic relative location estimates is no more than about 150 m. The discrepancy is much more significant when estimating the location of the more distant 2006 event relative to the later explosions with regional and teleseismic estimates varying by many hundreds of metres. The relative location of the 2006 event is challenging given the smaller number of observing stations, the lower signal-to-noise ratio and significant waveform dissimilarity at some regional stations. The 2006 event is however highly significant in constraining the absolute locations in the terrain at the Punggye-ri test-site in relation to observed surface infrastructure. For each seismic arrival used to estimate the relative locations, we define a slowness scaling factor which multiplies the gradient of seismic traveltime versus distance, evaluated at the source, relative to the applied 1-D velocity model. A procedure for estimating correction terms which reduce the double-difference time residual vector norms is presented together with a discussion of the associated uncertainty. The modified velocity gradients reduce the residuals, the relative location uncertainties and the sensitivity to the combination of stations used. The traveltime gradients appear to be overestimated for the regional phases, and teleseismic relative location estimates are likely to be more accurate despite an apparent lower precision. Calibrations for regional phases are essential given that smaller magnitude events are likely not to be recorded teleseismically. We discuss the implications for the absolute event locations. Placing the 2006 event under a local maximum of overburden at 41.293. N, 129.105. E would imply a location of 41.299. N, 129.075. E for the January 2016 event, providing almost optimal overburden for the later four events. C1 [Gibbons, S. J.; Nasholm, S. P.; Kvaerna, T.; Mykkeltveit, S.] NORSAR, POB 53, N-2027 Kjeller, Norway. [Pabian, F.] Los Alamos Natl Lab, Los Alamos, NM USA. RP Gibbons, SJ (reprint author), NORSAR, POB 53, N-2027 Kjeller, Norway. EM steven@norsar.no FU Norwegian Ministry of Foreign Affairs FX This work was partly supported by the Norwegian Ministry of Foreign Affairs. NR 22 TC 0 Z9 0 U1 0 U2 0 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0956-540X EI 1365-246X J9 GEOPHYS J INT JI Geophys. J. Int. PD JAN PY 2017 VL 208 IS 1 BP 101 EP 117 DI 10.1093/gji/ggw379 PG 17 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EO6PK UT WOS:000396814800008 ER PT J AU Obae, SG Brand, MH Connolly, BA Beasley, RR Lance, SL AF Obae, Samuel G. Brand, Mark H. Connolly, Bryan A. Beasley, Rochelle R. Lance, Stacey L. TI Microsatellite Markers for Aronia melanocarpa (Black Chokeberry) and Their Transferability to Other Aronia Species SO HORTSCIENCE LA English DT Article ID ROSACEAE; PCR AB This study reports the development, characterization, and cross-species transferability of 20 genomic microsatellite markers for Aronia melanocarpa, an important nutraceutical fruit crop. The markers were developed with Illumina paired-end genomic sequencing technology using DNA from Professor Ed cultivar that was originally collected from the wild in New Hampshire. The markers were highly polymorphic and transferable to Aronia arbutifolia and Aronia prunifolia genomes. The average number of alleles per locus was 9.1, 4.5, and 5.6 for A. melanocarpa, A. arbutifolia, and A. prunifolia, respectively. The polymorphism information content (PIC) of loci ranged from 0.38 to 0.95 for all taxa, with an average of 0.80, 0.68, and 0.87 for A. melanocarpa, A. arbutifolia, and A. prunifolia, respectively. This is the first study to develop microsatellite markers in the Aronia genus. These markers will be very useful in studying the genetic diversity and population structure of wild Aronia and expediting the breeding efforts of this emerging fruit crop through marker-assisted selection. C1 [Obae, Samuel G.] Stevenson Univ, Sch Sci, Dept Biol, 11200 Ted Herget Way, Owings Mills, MD 21117 USA. [Brand, Mark H.] Univ Connecticut, Dept Plant Sci & Landscape Architecture, 1390 Storrs Rd, Storrs, CT 06269 USA. [Connolly, Bryan A.] Framingham State Univ, Dept Biol, 100 State St, Framingham, MA 01701 USA. [Beasley, Rochelle R.; Lance, Stacey L.] Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA. RP Obae, SG (reprint author), Stevenson Univ, Sch Sci, Dept Biol, 11200 Ted Herget Way, Owings Mills, MD 21117 USA. EM sobae@stevenson.edu FU School of the Sciences, Stevenson University [648300]; Department of Energy [DE-FC09-07SR22506]; National Cancer Institute [P30-CA046934] FX This work was supported by the School of the Sciences, Stevenson University, under seed grant no. 648300; Department of Energy under grant no. DE-FC09-07SR22506 to the University of Georgia Research Foundation. Bioinformatics support came from the University of Colorado Cancer Center Bioinformatics Shared Resources, which is supported in part by grant no. P30-CA046934 from the National Cancer Institute. NR 21 TC 0 Z9 0 U1 0 U2 0 PU AMER SOC HORTICULTURAL SCIENCE PI ALEXANDRIA PA 113 S WEST ST, STE 200, ALEXANDRIA, VA 22314-2851 USA SN 0018-5345 EI 2327-9834 J9 HORTSCIENCE JI Hortscience PD JAN PY 2017 VL 52 IS 1 BP 20 EP 23 DI 10.21273/HORTSCI11276-16 PG 4 WC Horticulture SC Agriculture GA EO2KW UT WOS:000396526400004 ER PT J AU Genedy, M Kandil, UF Matteo, EN Stormont, J Taha, MMR AF Genedy, Moneeb Kandil, Usama F. Matteo, Edward N. Stormont, John Taha, Mahmoud M. Reda TI A new polymer nanocomposite repair material for restoring wellboreseal integrity SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE Seal; Wellbore integrity; Micro annulus; Nanocomposites; Nanoalumina ID GEOLOGIC SEQUESTRATION CONDITIONS; WELL CEMENT; MECHANICAL-PROPERTIES; CO2; PARTICLES; PERFORMANCE; DEGRADATION; COMPOSITE; CONCRETE; BEHAVIOR AB Seal integrity of functional oil wells and abandoned wellbores used for CO2 subsequent storage has become of significant interest with the oil and gas leaks worldwide. This is attributed to the fact that wellbores intersecting geographical formations contain potential leakage pathways. One of the critical leakage pathways is the cement-shale interface. In this paper, we examine the efficiency of a new polymer nanocomposite repair material that can be injected for sealing micro annulus in wellbores. The bond strength and microstructure of the interface of Type G oil well cement (reference), microfine cement, Novolac epoxy incorporating Neat, 0.25%, 0.5%, and 1.0% Aluminum Nanoparticles (ANPs) with shale is investigated. Interfacial bond strength testing shows that injected microfine cement repair has considerably low bond strength, while ANPs-epoxy nanocomposites have a bond strength that is an order of magnitude higher than cement. Microscopic investigations of the interface show that micro annulus interfacial cracks with widths up to 40 mu m were observed at the cement-shale interface while these cracks were absent at the cement-epoxy-shale interface. Fourier Transform Infrared and Dynamic mechanical analysis measurements showed that ANPs improve interfacial bond by limiting epoxy crosslinking, and therefore allowing epoxy to form robust bonds with cement and shale. (C) 2017 Elsevier Ltd. All rights reserved. C1 [Genedy, Moneeb; Stormont, John; Taha, Mahmoud M. Reda] Univ New Mexico, Dept Civil Engn, MSC01 1070,1 Univ New Mexico, Albuquerque, NM 87131 USA. [Kandil, Usama F.] EPRI, Polymer Nanocomposite Ctr Excellence, Cairo 11727, Egypt. [Matteo, Edward N.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Taha, MMR (reprint author), Univ New Mexico, Dept Civil Engn, MSC01 1070,1 Univ New Mexico, Albuquerque, NM 87131 USA. EM mrtaha@unm.edu FU U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL) [DEFE0009562]; DOE/NETL; agency of the United States Government; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This material is based upon work supported by the U.S. Department of Energy (DOE) National Energy Technology Laboratory (NETL) under Grant Number DEFE0009562. This project is managed and administered by the DOE/NETL Storage Division and funded by DOE/NETL and cost-sharing partners. This paper was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency there of, nor any of their employees, makes any warranty, expressor implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed here in do not necessarily state or reflect those of the United States Government or any agency thereof. The authors thank Epoxy Chemicals, Inc. and Transpo Industries, Inc. for donating epoxy materials to the project. Sandia National Laboratories is amultiprogram 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. SAND2016-4031J. NR 33 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PY 2017 VL 58 BP 290 EP 298 DI 10.1016/j.ijggc.2016.10.006 PG 9 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA EO7AL UT WOS:000396843500025 ER PT J AU Genestreti, KJ Goldstein, J Corley, GD Farner, W Kistler, LM Larsen, BA Mouikis, CG Ramnarace, C Skoug, RM Turner, NE AF Genestreti, K. J. Goldstein, J. Corley, G. D. Farner, W. Kistler, L. M. Larsen, B. A. Mouikis, C. G. Ramnarace, C. Skoug, R. M. Turner, N. E. TI Temperature of the plasmasphere from Van Allen Probes HOPE SO JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS LA English DT Article ID EQUATORIAL MAGNETOSPHERE; PROTON; WAVES AB We introduce two novel techniques for estimating temperatures of very low energy space plasmas using, primarily, in situ data from an electrostatic analyzer mounted on a charged and moving spacecraft. The techniques are used to estimate proton temperatures during intervals where the bulk of the ion plasma is well below the energy bandpass of the analyzer. Both techniques assume that the plasma may be described by a one-dimensional (E) over right arrow x (B) over right arrow difting Maxwellian and that the potential field and motion of the spacecraft may be accounted for in the simplest possible manner, i.e., by a linear shift of coordinates. The first technique involves the application of a constrained theoretical fit to a measured distribution function. The second technique involves the comparison of total and partial-energy number densities. Both techniques are applied to Van Allen Probes Helium, Oxygen, Proton, and Electron (HOPE) observations of the proton component of the plasmasphere during two orbits on 15 January 2013. We find that the temperatures calculated from these two order-of-magnitude-type techniques are in good agreement with typical ranges of the plasmaspheric temperature calculated using retarding potential analyzer-based measurements-generally between 0.2 and 2 eV (2000-20,000 K). We also find that the temperature is correlated with L shell and hot plasma density and is negatively correlated with the cold plasma density. We posit that the latter of these three relationships may be indicative of collisional or wave-driven heating of the plasmasphere in the ring current overlap region. We note that these techniques may be easily applied to similar data sets or used for a variety of purposes. C1 [Genestreti, K. J.; Goldstein, J.] Univ Texas San Antonio, Dept Phys & Astron, San Antonio, TX 78249 USA. [Genestreti, K. J.; Goldstein, J.] Southwest Res Inst, Space Sci & Engn Div, San Antonio, TX 78238 USA. [Genestreti, K. J.] Austrian Acad Sci, Space Res Inst, Graz, Austria. [Corley, G. D.; Farner, W.; Ramnarace, C.; Turner, N. E.] Trinity Univ, Dept Phys & Astron, San Antonio, TX USA. [Kistler, L. M.; Mouikis, C. G.] Univ New Hampshire, Ctr Space Sci, Durham, NH 03824 USA. [Larsen, B. A.; Skoug, R. M.] Los Alamos Natl Lab, Los Alamos, NM USA. RP Genestreti, KJ (reprint author), Univ Texas San Antonio, Dept Phys & Astron, San Antonio, TX 78249 USA.; Genestreti, KJ (reprint author), Southwest Res Inst, Space Sci & Engn Div, San Antonio, TX 78238 USA.; Genestreti, KJ (reprint author), Austrian Acad Sci, Space Res Inst, Graz, Austria. EM keving1098@gmail.com FU Zilker Endowment for Physics and Astronomy; U.S. Department of Energy [LA-UR-16-23592] FX Van Allen Probes HOPE data were obtained from the ECT team web page (http://www.rbsp-ect.lanl.gov). EFW data were obtained from the EFW team web page (http://www.space.umn.edu/rbspefw-data). The authors would like to thank those who contributed to the success of the Van Allen Probes mission. The work of Trinity University-affiliated coauthors was supported by the Zilker Endowment for Physics and Astronomy. Work at Los Alamos National Laboratory was performed under the auspices of the U.S. Department of Energy, approved for unlimited release: LA-UR-16-23592. The majority of this project was a result of volunteered time and independent research. Kevin Genestreti would like to thank the coauthors of this study and Lois Sarno-Smith for their time and enthusiasm, without which this study would not have been possible, and Jorg-Micha Jahn and Stephen Fuselier for their support and helpful suggestions. NR 25 TC 0 Z9 0 U1 0 U2 0 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 2169-9380 EI 2169-9402 J9 J GEOPHYS RES-SPACE JI J. Geophys. Res-Space Phys. PY 2017 VL 122 IS 1 BP 310 EP 323 DI 10.1002/2016JA023047 PG 14 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EM9UE UT WOS:000395655800025 ER PT J AU Goldstein, J Angelopoulos, V De Pascuale, S Funsten, HO Kurth, WS LLera, K McComas, DJ Perez, JD Reeves, GD Spence, HE Thaller, SA Valek, PW Wygant, JR AF Goldstein, J. Angelopoulos, V. De Pascuale, S. Funsten, H. O. Kurth, W. S. LLera, K. McComas, D. J. Perez, J. D. Reeves, G. D. Spence, H. E. Thaller, S. A. Valek, P. W. Wygant, J. R. TI Cross-scale observations of the 2015 St. Patrick's day storm: THEMIS, Van Allen Probes, and TWINS SO JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS LA English DT Article ID RING CURRENT PARTICLES; INNER MAGNETOSPHERE; PLASMA INSTRUMENT; GEOMAGNETIC STORM; NOSE STRUCTURES; CURRENT IONS; IN-SITU; IONOSPHERE; ENERGIES; CLUSTER AB We present cross-scale magnetospheric observations of the 17 March 2015 (St. Patrick's Day) storm, by Time History of Events and Macroscale Interactions during Substorms (THEMIS), Van Allen Probes (Radiation Belt Storm Probes), and Two Wide-angle Imaging Neutral-atom Spectrometers (TWINS), plus upstream ACE/Wind solar wind data. THEMIS crossed the bow shock or magnetopause 22 times and observed the magnetospheric compression that initiated the storm. Empirical models reproduce these boundary locations within 0.7 R-E. Van Allen Probes crossed the plasmapause 13 times; test particle simulations reproduce these encounters within 0.5 R-E. Before the storm, Van Allen Probes measured quiet double-nose proton spectra in the region of corotating cold plasma. About 15 min after a 0605 UT dayside southward turning, Van Allen Probes captured the onset of inner magnetospheric convection, as a density decrease at the moving corotation-convection boundary (CCB) and a steep increase in ring current (RC) proton flux. During the first several hours of the storm, Van Allen Probes measured highly dynamic ion signatures (numerous injections and multiple spectral peaks). Sustained convection after similar to 1200 UT initiated a major buildup of the midnight-sector ring current (measured by RBSPA), with much weaker duskside fluxes (measured by RBSPB, THEMISa and THEMIS d). A close conjunction of THEMISd, RBSPA, and TWINS1 at 1631 UT shows good three-way agreement in the shapes of two-peak spectra from the center of the partial RC. A midstorm injection, observed by Van Allen Probes and TWINS at 1740 UT, brought in fresh ions with lower average energies (leading to globally less energetic spectra in precipitating ions) but increased the total pressure. The cross-scale measurements of 17March 2015 contain significant spatial, spectral, and temporal structure. C1 [Goldstein, J.; LLera, K.; Valek, P. W.] Southwest Res Inst, Space Sci & Engn Div, San Antonio, TX 78238 USA. [Goldstein, J.; LLera, K.; Valek, P. W.] Univ Texas San Antonio, Dept Phys & Astron, San Antonio, TX 78249 USA. [Angelopoulos, V.] Univ Calif Los Angeles, Inst Geophys & Planetary Phys, Los Angeles, CA 90024 USA. [De Pascuale, S.; Kurth, W. S.] Univ Iowa, Dept Phys & Astron, Iowa City, IA 52242 USA. [Funsten, H. O.; Reeves, G. D.] Los Alamos Natl Lab, Los Alamos, NM USA. [McComas, D. J.] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA. [Perez, J. D.] Auburn Univ, Dept Phys, Auburn, AL 36849 USA. [Spence, H. E.] Univ New Hampshire, Inst Study Earth Oceans & Space, Durham, NH 03824 USA. [Thaller, S. A.; Wygant, J. R.] Univ Minnesota, Dept Phys & Astron, Minneapolis, MN 55455 USA. RP Goldstein, J (reprint author), Southwest Res Inst, Space Sci & Engn Div, San Antonio, TX 78238 USA.; Goldstein, J (reprint author), Univ Texas San Antonio, Dept Phys & Astron, San Antonio, TX 78249 USA. EM jgoldstein@swri.edu OI Spence, Harlan/0000-0002-2526-2205; Kurth, William/0000-0002-5471-6202; Reeves, Geoffrey/0000-0002-7985-8098; LLera, Kristie/0000-0002-4460-7360 FU NASA [NNX14AC14G, NAS5-01072]; TWINS mission as a part of NASA's Explorer Program; RBSP-ECT by JHU/APL [967399]; JHU/APL [921647, 922613] FX THEMIS and OMNI solar wind data are accessible via CDAWeb at https://cdaweb.gsfc.nasa.gov/. Van Allen Probes data (and plasmapause test particle simulations) are publicly accessible via the ECT, EMFISIS, and EFW links at https://rbspgway.jhuapl.edu/.TWINS data are accessible to the public at http://twins.swri.edu.Dst data are available from the World Data Center for Geomagnetism in Kyoto, https://wdc.kugi.kyoto-u.ac.jp/wdc/Sec3. html. This research has made use of NASA's Astrophysics Data System. This project was supported by the NASA Heliophysics Guest Investigator progam under NNX14AC14G, by the TWINS mission as a part of NASA's Explorer Program, and by RBSP-ECT funding provided by JHU/APL contract 967399 under NASA's prime contract NAS5-01072. The research at University of Iowa was supported by JHU/APL contract 921647 under NASA prime contract NAS5-01072. The work by the EFW team was conducted under JHU/APL contract 922613 (RBSP-EFW). NR 61 TC 0 Z9 0 U1 0 U2 0 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 2169-9380 EI 2169-9402 J9 J GEOPHYS RES-SPACE JI J. Geophys. Res-Space Phys. PY 2017 VL 122 IS 1 BP 368 EP 392 DI 10.1002/2016JA023173 PG 25 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EM9UE UT WOS:000395655800029 ER PT J AU Gary, SP Fu, XR Cowee, MM Winske, D Liu, KJ AF Gary, S. Peter Fu, Xiangrong Cowee, Misa M. Winske, Dan Liu, Kaijun TI Scalings for the Alfven-cyclotron instability: Linear dispersion theory and hybrid particle-in-cell simulations SO JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS LA English DT Article DE Alfven-cyclotron; instability magnetospheric physics ID INNER MAGNETOSPHERE; ION; PLASMA; WAVES AB The Alfven-cyclotron instability is driven by an ion temperature anisotropy such that T-perpendicular to/T-|| >1 where and || denote directions perpendicular and parallel to a uniform background magnetic field B-o, respectively. The computations presented here consider a model of a magnetized, homogeneous, collisionless plasma. Two representations of the proton velocity distribution are considered: a single bi-Maxwellian and a magnetospheric-like configuration of two components, a more dense, relatively cool, isotropic component and a less dense, relatively hot, bi-Maxwellian component which drives the instability. Only wave propagation parallel to B-o is considered. Using numerical solutions of the full kinetic linear dispersion equation, concise analytic expressions for the scaling of the dimensionless maximum instability growth rate and the corresponding dimensionless real frequency are derived as functions of three dimensionless variables: the hot proton temperature anisotropy, the relative hot proton density, and the hot proton (||). Furthermore, using one-dimensional hybrid particle-in-cell simulations of this same instability, a third relation for the scaling of the maximum amplitude of the dimensionless fluctuating magnetic field energy density is derived. C1 [Gary, S. Peter] Space Sci Inst, Boulder, CO 80301 USA. [Fu, Xiangrong] New Mexico Consortium, Los Alamos, NM USA. [Cowee, Misa M.; Winske, Dan] Los Alamos Natl Lab, Los Alamos, NM USA. [Liu, Kaijun] Auburn Univ, Dept Phys, Auburn, AL 36849 USA. RP Gary, SP (reprint author), Space Sci Inst, Boulder, CO 80301 USA. EM pgary@lanl.gov OI Gary, S. Peter/0000-0002-4655-2316 FU U. S. Department of Energy; NASA grants [NNH13AW83I, NNH14AX90I]; NSF-GEM projects [1303300, 1303623] FX The portion of this work carried out at Los Alamos National Laboratory was performed under the auspices of the U. S. Department of Energy. The research of X.F. was supported by NASA grants NNH13AW83I and NNH14AX90I. The research efforts of SPG and KL were supported by NSF-GEM projects 1303300 and 1303623, respectively. The numerical values used in this manuscript are listed in the references, figures, and tables. Numerical values not explicitly stated are available from SPG upon request. NR 21 TC 0 Z9 0 U1 0 U2 0 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 2169-9380 EI 2169-9402 J9 J GEOPHYS RES-SPACE JI J. Geophys. Res-Space Phys. PY 2017 VL 122 IS 1 BP 464 EP 474 DI 10.1002/2016JA023425 PG 11 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EM9UE UT WOS:000395655800034 ER PT J AU Menz, AM Kistler, LM Mouikis, CG Spence, HE Skoug, RM Funsten, HO Larsen, BA Mitchell, DG Gkioulidou, M AF Menz, A. M. Kistler, L. M. Mouikis, C. G. Spence, H. E. Skoug, R. M. Funsten, H. O. Larsen, B. A. Mitchell, D. G. Gkioulidou, M. TI The role of convection in the buildup of the ring current pressure during the 17 March 2013 storm SO JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS LA English DT Article DE ring current; convection; inner magnetosphere; geomagnetic storm; adiabatic transport ID MAIN PHASE AB On 17 March 2013, the Van Allen Probes measured the H+ and O+ fluxes of the ring current during a large geomagnetic storm. Detailed examination of the pressure buildup during the storm shows large differences in the pressure measured by the two spacecraft, with measurements separated by only an hour, and large differences in the pressure measured at different local times. In addition, while the H+ and O+ pressure contributions are about equal during the main phase in the near-Earth plasma sheet outside L=5.5, the O+ pressure dominates at lower L values. We test whether adiabatic convective transport from the near-Earth plasma sheet (L>5.5) to the inner magnetosphere can explain these observations by comparing the observed inner magnetospheric distributions with the source distribution at constant magnetic moment, mu. We find that adiabatic convection can account for the enhanced pressure observed during the storm. Using a Weimer 1996 electric field we model the drift trajectories to show that the key features can be explained by variation in the near-Earth plasma sheet population and particle access that changes with energy and L shell. Finally, we show that the dominance of O+ at low L shells is due partly to a near-Earth plasma sheet that is preferentially enhanced in O+ at lower energies (5-10keV) and partly due to the time dependence in the source combined with longer drift times to low L shells. No source of O+ inside L=5.5 is required to explain the observations at low L shells. C1 [Menz, A. M.; Kistler, L. M.; Mouikis, C. G.; Spence, H. E.] Univ New Hampshire, Ctr Space Sci, Morse Hall, Durham, NH 03824 USA. [Skoug, R. M.; Funsten, H. O.; Larsen, B. A.] Los Alamos Natl Lab, Los Alamos, NM USA. [Mitchell, D. G.; Gkioulidou, M.] Appl Phys Lab, Laurel, MD USA. RP Menz, AM (reprint author), Univ New Hampshire, Ctr Space Sci, Morse Hall, Durham, NH 03824 USA. EM ast63@wildcats.unh.edu OI Spence, Harlan/0000-0002-2526-2205 FU NASA [NNX14AC03G]; RBSP-ECT-JHU/APL under NASA [967399, NAS5-01072]; JHU/APL under NASA [NAS5-01072] FX Work at UNH was supported by NASA under grant NNX14AC03G and by RBSP-ECT funding provided by JHU/APL contract 967399 under NASA's Prime contract NAS5-01072. The RBSPICE instrument is supported by JHU/APL subcontract 937836 to the New Jersey Institute of Technology under NASA Prime contract NAS5-01072. HOPE data used in this paper were downloaded from http://www.rbsp-ect. anl.gov/ rbsp_ect.php.RBSPICE data were downloaded from http://rbspice.ftecs. com/.Solar wind plasma and IMF data and the Kp and SYM-H indices were obtained from http://omniweb.gsfc. nasa.gov. NR 23 TC 0 Z9 0 U1 0 U2 0 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 2169-9380 EI 2169-9402 J9 J GEOPHYS RES-SPACE JI J. Geophys. Res-Space Phys. PY 2017 VL 122 IS 1 BP 475 EP 492 DI 10.1002/2016JA023358 PG 18 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EM9UE UT WOS:000395655800035 ER PT J AU Turner, DL O'Brien, TP Fennell, JF Claudepierre, SG Blake, JB Jaynes, AN Baker, DN Kanekal, S Gkioulidou, M Henderson, MG Reeves, GD AF Turner, D. L. O'Brien, T. P. Fennell, J. F. Claudepierre, S. G. Blake, J. B. Jaynes, A. N. Baker, D. N. Kanekal, S. Gkioulidou, M. Henderson, M. G. Reeves, G. D. TI Investigating the source of near-relativistic and relativistic electrons in Earth's inner radiation belt SO JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS LA English DT Article ID PHASE-SPACE DENSITY; GEOMAGNETIC STORMS; IMPENETRABLE BARRIER; ZEBRA STRIPES; OUTER ZONE; ACCELERATION; ENERGY; DYNAMICS; PARTICLE; MAGNETOSPHERE AB Using observations from NASA's Van Allen Probes, we study the role of sudden particle enhancements at low L shells (SPELLS) as a source of inner radiation belt electrons. SPELLS events are characterized by electron intensity enhancements of approximately an order of magnitude or more in less than 1day at L<3. During quiet and average geomagnetic conditions, the phase space density radial distributions for fixed first and second adiabatic invariants are peaked at 2. This work was primarily supported by funding from NASA (Van Allen Probes contract NAS5-01072) and research supported by the International Space Science Institute's International Teams program. NR 51 TC 0 Z9 0 U1 0 U2 0 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 2169-9380 EI 2169-9402 J9 J GEOPHYS RES-SPACE JI J. Geophys. Res-Space Phys. PY 2017 VL 122 IS 1 BP 695 EP 710 DI 10.1002/2016JA023600 PG 16 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EM9UE UT WOS:000395655800048 ER PT J AU Agnes, P Albuquerque, IFM Alexander, T Alton, AK Asner, DM Back, HO Baldin, B Biery, K Bocci, V Bonfini, G Bonivento, W Bossa, M Bottino, B Brigatti, A Brodsky, J Budano, F Bussino, S Cadeddu, M Cadoni, M Calaprice, F Canci, N Candela, A Caravati, M Cariello, M Carlini, M Catalanotti, S Cavalcante, P Chepurnov, A Cicalo, C Cocco, AG Covone, G D'Angelo, D D'Incecco, M Davini, S De Cecco, S De Deo, M De Vincenzi, M Derbin, A Devoto, A Di Eusanio, F Di Pietro, G Dionisi, C Edkins, E Empl, A Fan, A Fiorillo, G Fomenko, K Forster, G Franco, D Gabriele, F Galbiati, C Giagu, S Giganti, C Giovanetti, GK Goretti, AM Granato, F Gromov, M Guan, M Guardincerri, Y Hackett, BR Herner, K Hughes, D Humble, P Hungerford, EV Ianni, A James, I Johnson, TN Jollet, C Keeter, K Kendziora, CL Koh, G Korablev, D Korga, G Kubankin, A Li, X Lissia, M Loer, B Lombardi, P Longo, G Ma, Y Machulin, IN Mandarano, A Mari, SM Maricic, J Marini, L Martoff, CJ Meregaglia, A Meyers, PD Milincic, R Miller, JD Montanari, D Monte, A Mount, BJ Muratova, VN Musico, P Napolitano, J Agasson, AN Odrowski, S Oleinik, A Orsini, M Ortica, F Pagani, L Pallavicini, M Pantic, E Parmeggiano, S Pelczar, K Pelliccia, N Pocar, A Pordes, S Pugachev, DA Qian, H Randle, K Ranucci, G Razeti, M Razeto, A Reinhold, B Renshaw, AL Rescigno, M Riffard, Q Romani, A Rossi, B Rossi, N Rountree, D Sablone, D Saggese, P Sands, W Savarese, C Schlitzer, B Segreto, E Semenov, DA Shields, E Singh, PN Skorokhvatov, MD Smirnov, O Sotnikov, A Stanford, C Suvorov, Y Tartaglia, R Tatarowicz, J Testera, G Tonazzo, A Trinchese, P Unzhakov, EV Verducci, M Vishneva, A Vogelaar, B Wada, M Walker, S Wang, H Wang, Y Watson, AW Westerdale, S Wilhelmi, J Wojcik, MM Xiang, X Xiao, X Xu, J Yang, C Zhong, W Zhu, C Zuzel, G AF Agnes, P. Albuquerque, I. F. M. Alexander, T. Alton, A. K. Asner, D. M. Back, H. O. Baldin, B. Biery, K. Bocci, V. Bonfini, G. Bonivento, W. Bossa, M. Bottino, B. Brigatti, A. Brodsky, J. Budano, F. Bussino, S. Cadeddu, M. Cadoni, M. Calaprice, F. Canci, N. Candela, A. Caravati, M. Cariello, M. Carlini, M. Catalanotti, S. Cavalcante, P. Chepurnov, A. Cicalo, C. Cocco, A. G. Covone, G. D'Angelo, D. D'Incecco, M. Davini, S. De Cecco, S. De Deo, M. De Vincenzi, M. Derbin, A. Devoto, A. Di Eusanio, F. Di Pietro, G. Dionisi, C. Edkins, E. Empl, A. Fan, A. Fiorillo, G. Fomenko, K. Forster, G. Franco, D. Gabriele, F. Galbiati, C. Giagu, S. Giganti, C. Giovanetti, G. K. Goretti, A. M. Granato, F. Gromov, M. Guan, M. Guardincerri, Y. Hackett, B. R. Herner, K. Hughes, D. Humble, P. Hungerford, E. V. Ianni, A. James, I. Johnson, T. N. Jollet, C. Keeter, K. Kendziora, C. L. Koh, G. Korablev, D. Korga, G. Kubankin, A. Li, X. Lissia, M. Loer, B. Lombardi, P. Longo, G. Ma, Y. Machulin, I. N. Mandarano, A. Mari, S. M. Maricic, J. Marini, L. Martoff, C. J. Meregaglia, A. Meyers, P. D. Milincic, R. Miller, J. D. Montanari, D. Monte, A. Mount, B. J. Muratova, V. N. Musico, P. Napolitano, J. Agasson, A. Navrer Odrowski, S. Oleinik, A. Orsini, M. Ortica, F. Pagani, L. Pallavicini, M. Pantic, E. Parmeggiano, S. Pelczar, K. Pelliccia, N. Pocar, A. Pordes, S. Pugachev, D. A. Qian, H. Randle, K. Ranucci, G. Razeti, M. Razeto, A. Reinhold, B. Renshaw, A. L. Rescigno, M. Riffard, Q. Romani, A. Rossi, B. Rossi, N. Rountree, D. Sablone, D. Saggese, P. Sands, W. Savarese, C. Schlitzer, B. Segreto, E. Semenov, D. A. Shields, E. Singh, P. N. Skorokhvatov, M. D. Smirnov, O. Sotnikov, A. Stanford, C. Suvorov, Y. Tartaglia, R. Tatarowicz, J. Testera, G. Tonazzo, A. Trinchese, P. Unzhakov, E. V. Verducci, M. Vishneva, A. Vogelaar, B. Wada, M. Walker, S. Wang, H. Wang, Y. Watson, A. W. Westerdale, S. Wilhelmi, J. Wojcik, M. M. Xiang, X. Xiao, X. Xu, J. Yang, C. Zhong, W. Zhu, C. Zuzel, G. TI Effect of low electric fields on alpha scintillation light yield in liquid argon SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Time projection chambers; Large detector systems for particle and astroparticle physics; Dark Matter detectors (WIMPs, axions, etc.) AB Measurements were made of scintillation light yield of alpha particles from the Rn-222 decay chain within the DarkSide-50 liquid argon time projection chamber. The light yield was found to increase as the applied electric field increased, with alphas in a 200 V/cm electric field exhibiting a similar to 2% increase in light yield compared to alphas in no field. C1 [Agnes, P.; Franco, D.; Riffard, Q.; Tonazzo, A.] Univ Paris Diderot, CNRS, APC, IN2P3,CEA Irfu,USPC, F-75205 Paris, France. [Albuquerque, I. F. M.; Maricic, J.] Univ Sao Paulo, Inst Fis, BR-05508090 Sao Paulo, Brazil. [Alexander, T.; Asner, D. M.; Back, H. O.; Humble, P.; Loer, B.] Pacific Northwest Natl Lab, Richland, WA 99352 USA. [Alton, A. K.] Augustana Univ, Dept Phys, Sioux Falls, SD 57197 USA. [Baldin, B.; Biery, K.; Forster, G.; Guardincerri, Y.; Herner, K.; Montanari, D.; Pordes, S.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Bocci, V.; Dionisi, C.; Fomenko, K.; Giagu, S.; Rescigno, M.; Verducci, M.] Ist Nazl Fis Nucl, Sez Roma, I-00185 Rome, Italy. [Bonivento, W.; Cadeddu, M.; Cadoni, M.; Caravati, M.; Cicalo, C.; Devoto, A.; Lissia, M.; Razeti, M.] Ist Nazl Fis Nucl, I-09042 Cagliari, Italy. [Bossa, M.; Davini, S.; Mandarano, A.; Savarese, C.] Gran Sasso Sci Inst, I-67100 Laquila, Italy. [Bottino, B.; Marini, L.; Pagani, L.; Pallavicini, M.] Univ Genoa, Dept Phys, I-16146 Genoa, Italy. [Bottino, B.; Cariello, M.; Davini, S.; Marini, L.; Musico, P.; Pallavicini, M.; Testera, G.] Ist Nazl Fis Nucl, I-16146 Genoa, Italy. [Renshaw, A. L.] Ist Nazl Fis Nucl, I-20133 Milan, Italy. [Brodsky, J.; Calaprice, F.; Di Eusanio, F.; Galbiati, C.; Giovanetti, G. K.; Hughes, D.; Ianni, A.; Koh, G.; Li, X.; Meyers, P. D.; Qian, H.; Randle, K.; Razeto, A.; Rossi, B.; Sablone, D.; Sands, W.; Shields, E.; Stanford, C.; Wada, M.; Westerdale, S.; Xiang, X.; Xu, J.; Zhu, C.] Princeton Univ, Dept Phys, Princeton, NJ 08544 USA. [Brigatti, A.; Budano, F.; Bussino, S.; De Vincenzi, M.; James, I.; Mari, S. M.] Ist Nazl Fis Nucl, I-00146 Rome, Italy. [Budano, F.; Bussino, S.; De Vincenzi, M.; James, I.; Mari, S. M.] Univ Rome, Math & Phys Dept, I-00146 Rome, Italy. [Cadeddu, M.; Cadoni, M.; Caravati, M.; Devoto, A.] Univ Cagliari, Dept Phys, I-09042 Cagliari, Italy. [Canci, N.; Empl, A.; Hungerford, E. V.; Korga, G.; Miller, J. D.; Renshaw, A. L.; Sablone, D.; Singh, P. N.] Univ Houston, Dept Phys, Houston, TX USA. [Catalanotti, S.; Covone, G.; Di Pietro, G.; Fiorillo, G.; Longo, G.; Trinchese, P.; Walker, S.] Univ Naples Federico II, Dept Phys, I-80126 Naples, Italy. [Catalanotti, S.; Cocco, A. G.; Covone, G.; Di Pietro, G.; Fiorillo, G.; Longo, G.; Ortica, F.; Rossi, B.; Trinchese, P.; Walker, S.] Ist Nazl Fis Nucl, I-80126 Naples, Italy. [Chepurnov, A.; Gromov, M.] Lomonosov Moscow State Univ, Inst Nucl Phys, Moscow 119991, Russia. [D'Angelo, D.] Univ Milan, Dept Phys, I-20133 Milan, Italy. [De Cecco, S.; Giganti, C.; Agasson, A. Navrer] Univ Paris 06, Sorbonne Univ, CNRS, LPNHE, F-75252 Paris, France. [Derbin, A.; Muratova, V. N.; Semenov, D. A.; Unzhakov, E. V.] St Petersburg Nucl Phys Inst, Gatchina 188350, Russia. [Dionisi, C.; Fomenko, K.; Giagu, S.; Verducci, M.] Sapienza Univ Roma, Dept Phys, I-00185 Rome, Italy. [Edkins, E.; Hackett, B. R.; Maricic, J.; Milincic, R.; Reinhold, B.] Univ Hawaii, Dept Phys & Astron, Honolulu, HI 96822 USA. [Fan, A.; Suvorov, Y.; Wang, H.; Wang, Y.; Xiao, X.] Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA USA. [Dionisi, C.; Fomenko, K.; Korablev, D.; Smirnov, O.; Sotnikov, A.; Vishneva, A.] Joint Inst Nucl Res, Dubna 141980, Russia. [Forster, G.; Monte, A.; Pocar, A.] Univ Massachusetts, Amherst Ctr Fundamental Interact & Phys, Dept, Amherst, MA USA. [Granato, F.; Martoff, C. J.; Napolitano, J.; Tatarowicz, J.; Watson, A. W.; Wilhelmi, J.] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA. [Guan, M.; Ma, Y.; Wang, Y.; Zhong, W.] Inst High Energy Phys, Beijing 100049, Peoples R China. [Johnson, T. N.; Kubankin, A.; Pantic, E.; Schlitzer, B.] Univ Calif Davis, Dept Phys, Davis, CA USA. [Jollet, C.; Meregaglia, A.; Yang, C.] Univ Strasbourg, CNRS, IN2P3, F-67037 Strasbourg, France. [Keeter, K.; Mount, B. J.] Black Hills State Univ, Sch Nat Sci, Spearfish, SD 57799 USA. [Kubankin, A.; Oleinik, A.] Belgorod Natl Res Univ, Radiat Phys Lab, Belgorod 308007, Russia. [Machulin, I. N.; Pugachev, D. A.; Skorokhvatov, M. D.; Suvorov, Y.] Kurchatov Inst, Natl Res Ctr, Moscow 123182, Russia. [Machulin, I. N.; Skorokhvatov, M. D.] Natl Res Nucl Univ MEPhI, Moscow 115409, Russia. [Ortica, F.; Pelliccia, N.; Romani, A.] Univ Perugia, Chem Biol & Biotechnol Dept, I-06123 Perugia, Italy. [Pelliccia, N.; Romani, A.] Ist Nazl Fis Nucl, I-06123 Perugia, Italy. [Pelczar, K.; Wojcik, M. M.; Zuzel, G.] Jagiellonian Univ, M Smoluchowski Inst Phys, PL-30348 Krakow, Poland. [Segreto, E.] Univ Estadual Campinas, Inst Phys, BR-13083 Campinas, Brazil. RP Stanford, C (reprint author), Ist Nazl Fis Nucl, I-00146 Rome, Italy. EM jcjs@princeton.edu RI Ortica, Fausto/C-1001-2013; Romani, Aldo/G-8103-2012; OI Ortica, Fausto/0000-0001-8276-452X; Romani, Aldo/0000-0002-7338-0097; Unzhakov, Evgeniy/0000-0003-2952-6412; Canci, Nicola/0000-0002-4797-4297; Rossi, Nicola/0000-0002-7046-528X FU US NSF [PHY-0919363, PHY-1004072, PHY-1004054, PHY-1242585, PHY-1314483, PHY-1314507, PHY-1211308, PHY-1606912, PHY-1455351]; Italian Istituto Nazionale di Fisica Nucleare (INFN); U.S. DOE [DE-FG02-91ER40671, DE-AC02-07CH11359]; Polish NCN [UMO-2014/15/B/ST2/02561]; Russian Science Foundation [16-12-10369]; UnivEarthS Labex program of Sorbonne Paris Cite [ANR-10-LABX-0023, ANR-11-IDEX-0005-02]; Sao Paulo Research Foundation (FAPESP) FX The DarkSide-50 Collaboration would like to thank LNGS laboratory and its staff for invaluable technical and logistical support. This report is based upon work supported by the US NSF (Grants PHY-0919363, PHY-1004072, PHY-1004054, PHY-1242585, PHY-1314483, PHY-1314507 and associated collaborative grants; Grants PHY-1211308, PHY-1606912, and PHY-1455351), the Italian Istituto Nazionale di Fisica Nucleare (INFN), the U.S. DOE (Contract Nos. DE-FG02-91ER40671 and DE-AC02-07CH11359), the Polish NCN (Grant UMO-2014/15/B/ST2/02561), and the Russian Science Foundation Grant No. 16-12-10369. We thank the staff of the Fermilab Particle Physics, Scientific and Core Computing Divisions for their support. We acknowledge the financial support from the UnivEarthS Labex program of Sorbonne Paris Cite (ANR-10-LABX-0023 and ANR-11-IDEX-0005-02) and from the Sao Paulo Research Foundation (FAPESP). NR 7 TC 0 Z9 0 U1 3 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2017 VL 12 AR P01021 DI 10.1088/1748-0221/12/01/P01021 PG 8 WC Instruments & Instrumentation SC Instruments & Instrumentation GA EN1KT UT WOS:000395769600021 ER PT J AU Khachatryan, V Sirunyan, AM Tumasyan, A Adam, W Asilar, E Bergauer, T Brandstetter, J Brondolin, E Dragicevic, M Ero, J Flechl, M Friedl, M Fruhwirth, R Ghete, VM Hartl, C Hormann, N Hrubec, J Jeitler, M Knunz, V Konig, A Krammer, M Kratschmer, I Liko, D Matsushita, T Mikulec, I Rabady, D Rahbaran, B Rohringer, H Schieck, J Schofbeck, R Strauss, J Treberer-Treberspurg, W Waltenberger, W Wulz, CE Mossolov, V Shumeiko, N Gonzalez, JS Alderweireldt, S Cornelis, T De Wolf, EA Janssen, X Knutsson, A Lauwers, J Luyckx, S Van de Klundert, M Van Haevermaet, H Van Mechelen, P Van Remortel, N Van Spilbeeck, A Abu Zeid, S Blekman, F D'Hondt, J Daci, N De Bruyn, I Deroover, K Heracleous, N Keaveney, J Lowette, S Moreels, L Olbrechts, A Python, Q Strom, D Tavernier, S Van Doninck, W Van Mulders, P Van Onsem, GP Van Parijs, I Barria, P Brun, H Caillol, C Clerbaux, B De Lentdecker, G Fasanella, G Favart, L Grebenyuk, A Karapostoli, G Lenzi, T Leonard, A Maerschalk, T Marinov, A Pernie, L Randle-Conde, A Reis, T Seva, T Vander Velde, C Vanlaer, P Yonamine, R Zenoni, F Zhang, F Beernaert, K Benucci, L Cimmino, A Crucy, S Dobur, D Fagot, A Garcia, G Gul, M Mccartin, J Rios, AAO Poyraz, D Ryckbosch, D Salva, S Sigamani, M Strobbe, N Tytgat, M Van Driessche, W Yazgan, E Zaganidis, N Basegmez, S Beluffi, C Bondu, O Brochet, S Bruno, G Caudron, A Ceard, L Da Silveira, GG Delaere, C Favart, D Forthomme, L Giammanco, A Hollar, J Jafari, A Jez, P Komm, M Lemaitre, V Mertens, A Musich, M Nuttens, C Perrini, L Pin, A Piotrzkowski, K Popov, A Quertenmont, L Selvaggi, M Marono, MV Beliy, N Hammad, GH Alda, WL Alves, FL Alves, GA Brito, L Martins, MC Hamer, M Hensel, C Herrera, CM Moraes, A Pol, ME Teles, PR Das Chagas, EBB Carvalho, W Chinellato, J Custodio, A Da Costa, EM Damiao, DD Martins, CD De Souza, SF Guativa, LMH Malbouisson, H Figueiredo, DM Mundim, L Nogima, H Da Silva, WLP Santoro, A Sznajder, A Manganote, EJT Pereira, AV Ahuja, S Bernardes, CA Santos, AD Dogra, S Tomei, TRFP Gregores, EM Mercadante, PG Moon, CS Novaes, SF Padula, SS Abad, DR Vargas, JCR Aleksandrov, A Hadjiiska, R Iaydjiev, P Rodozov, M Stoykova, S Sultanov, G Vutova, M Dimitrov, A Glushkov, I Litov, L Pavlov, B Petkov, P Ahmad, M Bian, JG Chen, GM Chen, HS Chen, M Cheng, T Du, R Jiang, CH Plestina, R Romeo, F Shaheen, SM Spiezia, A Tao, J Wang, C Wang, Z Zhang, H Asawatangtrakuldee, C Ban, Y Li, Q Liu, S Mao, Y Qian, SJ Wang, D Xu, Z Avila, C Cabrera, A Sierra, LFC Florez, C Gomez, JP Moreno, BG Sanabria, JC Godinovic, N Lelas, D Puljak, I Cipriano, PMR Antunovic, Z Kovac, M Brigljevic, V Kadija, K Luetic, J Micanovic, S Sudic, L Attikis, A Mavromanolakis, G Mousa, J Nicolaou, C Ptochos, F Razis, PA Rykaczewski, H Bodlak, M Finger, M Finger, M Assran, Y El Sawy, M Elgammal, S Kamel, AE Mahmoud, MA Calpas, B Kadastik, M Murumaa, M Raidal, M Tiko, A Veelken, C Eerola, P Pekkanen, J Voutilainen, M Harkonen, J Karimaki, V Kinnunen, R Lampen, T Lassila-Perini, K Lehti, S Linden, T Luukka, P Maenpaa, T Peltola, T Tuominen, E Tuominiemi, J Tuovinen, E Wendland, L Talvitie, J Tuuva, T Besancon, M Couderc, F Dejardin, M Denegri, D Fabbro, B Faure, JL Favaro, C Ferri, F Ganjour, S Givernaud, A Gras, P de Monchenault, GH Jarry, P Locci, E Machet, M Malcles, J Rander, J Rosowsky, A Titov, M Zghiche, A Antropov, I Baffioni, S Beaudette, F Busson, P Cadamuro, L Chapon, E Charlot, C Dahms, T Davignon, O Filipovic, N Florent, A de Cassagnac, RG Lisniak, S Mastrolorenzo, L Mine, P Naranjo, IN Nguyen, M Ochando, C Ortona, G Paganini, P Pigard, P Regnard, S Salerno, R Sauvan, JB Sirois, Y Strebler, T Yilmaz, Y Zabi, A Agram, JL Andrea, J Aubin, A Bloch, D Brom, JM Buttignol, M Chabert, EC Chanon, N Collard, C Conte, E Coubez, X Fontaine, JC Gele, D Goerlach, U Goetzmann, C Le Bihan, AC Merlin, JA Skovpen, K Van Hove, P 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Schnetzer, S. Sheffield, D. Somalwar, S. Stone, R. Thomas, S. Thomassen, P. Walker, M. Foerster, M. Riley, G. Rose, K. Spanier, S. York, A. Bouhali, O. Hernandez, A. Castaneda Dalchenko, M. De Mattia, M. Delgado, A. Dildick, S. Eusebi, R. Gilmore, J. Kamon, T. Krutelyov, V. Mueller, R. Osipenkov, I. Pakhotin, Y. Patel, R. Perloff, A. Rose, A. Safonov, A. Tatarinov, A. Ulmer, K. A. Akchurin, N. Cowden, C. Damgov, J. Dragoiu, C. Dudero, P. R. Faulkner, J. Kunori, S. Lamichhane, K. Lee, S. W. Libeiro, T. Undleeb, S. Volobouev, I. Appelt, E. Delannoy, A. G. Greene, S. Gurrola, A. Janjam, R. Johns, W. Maguire, C. Mao, Y. Melo, A. Ni, H. Sheldon, P. Snook, B. Tuo, S. Velkovska, J. Xu, Q. Arenton, M. W. Cox, B. Francis, B. Goodell, J. Hirosky, R. Ledovskoy, A. Li, H. Lin, C. Neu, C. Sinthuprasith, T. Sun, X. Wang, Y. Wolfe, E. Wood, J. Xia, F. Clarke, C. Harr, R. Karchin, P. E. Don, C. Kottachchi Kankanamge Lamichhane, P. Sturdy, J. Belknap, D. A. Carlsmith, D. Cepeda, M. Dasu, S. Dodd, L. Duric, S. Gomber, B. Grothe, M. Hall-Wilton, R. Herndon, M. Herve, A. Klabbers, P. Lanaro, A. Levine, A. Long, K. Loveless, R. Mohapatra, A. Ojalvo, I. Perry, T. Pierro, G. A. Polese, G. Ruggles, T. Sarangi, T. Savin, A. Sharma, A. Smith, N. Smith, W. H. Taylor, D. Woods, N. CA CMS Collaboration TI The CMS trigger system SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Trigger concepts and systems (hardware and software); Trigger detectors; Data acquisition circuits ID MUON SYSTEM; CALORIMETER; PERFORMANCE; DETECTOR; TRACK; LHC AB This paper describes the CMS trigger system and its performance during Run 1 of the LHC. The trigger system consists of two levels designed to select events of potential physics interest from a GHz (MHz) interaction rate of proton-proton (heavy ion) collisions. The first level of the trigger is implemented in hardware, and selects events containing detector signals consistent with an electron, photon, muon, tau lepton, jet, or missing transverse energy. A programmable menu of up to 128 object-based algorithms is used to select events for subsequent processing. The trigger thresholds are adjusted to the LHC instantaneous luminosity during data taking in order to restrict the output rate to 100 kHz, the upper limit imposed by the CMS readout electronics. The second level, implemented in software, further refines the purity of the output stream, selecting an average rate of 400 Hz for offline event storage. The objectives, strategy and performance of the trigger system during the LHC Run 1 are described. C1 [Khachatryan, V.; Sirunyan, A. M.; Tumasyan, A.] Yerevan Phys Inst, Yerevan, Armenia. [Adam, W.; Asilar, E.; Bergauer, T.; Brandstetter, J.; Brondolin, E.; Dragicevic, M.; Eroe, J.; Flechl, M.; Friedl, M.; Fruehwirth, R.; Ghete, V. 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[Abbrescia, M.; Calabria, C.; Caputo, C.; Colaleo, A.; Creanza, D.; Cristella, L.; De Filippis, N.; De Palma, M.; Fiore, L.; Iaselli, G.; Maggi, G.; Maggi, M.; Miniello, G.; My, S.; Nuzzo, S.; Pompili, A.; Pugliese, G.; Radogna, R.; Ranieri, A.; Selvaggi, G.; Silvestris, L.; Venditti, R.; Verwilligen, P.] Ist Nazl Fis Nucl, Sez Bari, Bari, Italy. [Abbrescia, M.; Calabria, C.; Caputo, C.; Cristella, L.; De Palma, M.; Miniello, G.; Nuzzo, S.; Pompili, A.; Radogna, R.; Selvaggi, G.; Venditti, R.] Univ Bari, Bari, Italy. [Creanza, D.; De Filippis, N.; Iaselli, G.; Maggi, G.; My, S.; Pugliese, G.] Politecn Bari, Bari, Italy. [Abbiendi, G.; Benvenuti, A. C.; Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Cavallo, F. R.; Chhibra, S. S.; Codispoti, G.; Cuffiani, M.; Dallavalle, G. M.; Fanfani, A.; Fasanella, D.; Giacomelli, P.; Grandi, C.; Guiducci, L.; Marcellini, S.; Masetti, G.; Montanari, A.; Navarria, F. L.; Perrotta, A.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Tosi, N.; Travaglini, R.] Ist Nazl Fis Nucl, Sez Bologna, Bologna, Italy. [Bonacorsi, D.; Braibant-Giacomelli, S.; Brigliadori, L.; Campanini, R.; Capiluppi, P.; Castro, A.; Chhibra, S. S.; Codispoti, G.; Cuffiani, M.; Fanfani, A.; Fasanella, D.; Guiducci, L.; Navarria, F. L.; Rossi, A. M.; Rovelli, T.; Siroli, G. P.; Tosi, N.; Travaglini, R.] Univ Bologna, Bologna, Italy. [Cappello, G.; Chiorboli, M.; Costa, S.; Di Mattia, A.; Giordano, F.; Potenza, R.; Tricomi, A.; Tuve, C.] Ist Nazl Fis Nucl, Sez Catania, Catania, Italy. [Chiorboli, M.; Costa, S.; Giordano, F.; Potenza, R.; Tricomi, A.; Tuve, C.] Univ Catania, Catania, Italy. [Barbagli, G.; Ciulli, V.; Civinini, C.; D'Alessandro, R.; Focardi, E.; Gonzi, S.; Gori, V.; Lenzi, P.; Meschini, M.; Paoletti, S.; Sguazzoni, G.; Tropiano, A.; Viliani, L.] Ist Nazl Fis Nucl, Sez Firenze, Florence, Italy. [Ciulli, V.; D'Alessandro, R.; Focardi, E.; Gonzi, S.; Gori, V.; Lenzi, P.; Tropiano, A.; Viliani, L.] Univ Florence, Florence, Italy. [Benussi, L.; Bianco, S.; Piccolo, D.; Primavera, F.] Ist Nazl Fis Nucl, Lab Nazl Frascati, Frascati, Italy. [Calvelli, V.; Ferro, F.; Lo Vetere, M.; Monge, M. R.; Robutti, E.; Tosi, S.] Ist Nazl Fis Nucl, Sez Genova, Genoa, Italy. [Calvelli, V.; Lo Vetere, M.; Monge, M. R.; Tosi, S.] Univ Genoa, Genoa, Italy. [Brianza, L.; Dinardo, M. E.; Fiorendi, S.; Gennai, S.; Gerosa, R.; Ghezzi, A.; Govoni, P.; Malvezzi, S.; Manzoni, R. A.; Marzocchi, B.; Menasce, D.; Moroni, L.; Paganoni, M.; Pedrini, D.; Ragazzi, S.; Redaelli, N.; de Fatis, T. Tabarelli] Ist Nazl Fis Nucl, Sez Milano Bicocca, Milan, Italy. [Brianza, L.; Dinardo, M. E.; Fiorendi, S.; Gerosa, R.; Ghezzi, A.; Govoni, P.; Manzoni, R. A.; Marzocchi, B.; Paganoni, M.; Ragazzi, S.; de Fatis, T. Tabarelli] Univ Milano Bicocca, Milan, Italy. [Buontempo, S.; Cavallo, N.; Di Guida, S.; Esposito, M.; Fabozzi, F.; Iorio, A. O. M.; Lanza, G.; Lista, L.; Meola, S.; Merola, M.; Paolucci, P.; Sciacca, C.; Thyssen, F.] Ist Nazl Fis Nucl, Sez Napoli, Naples, Italy. [Esposito, M.; Iorio, A. O. M.; Sciacca, C.; Thyssen, F.] Univ Napoli Federico II, Naples, Italy. [Cavallo, N.; Fabozzi, F.; Thyssen, F.] Univ Basilicata, Potenza, Italy. [Di Guida, S.; Meola, S.; Thyssen, F.] Univ G Marconi, Rome, Italy. [Bacchetta, N.; Bellato, M.; Benato, L.; Bisello, D.; Boletti, A.; Carlin, R.; Checchia, P.; Dall'Osso, M.; Dosselli, U.; Gasparini, F.; Gasparini, U.; Gozzelino, A.; Lacaprara, S.; Margoni, M.; Meneguzzo, A. T.; Montecassiano, F.; Passaseo, M.; Pazzini, J.; Pegoraro, M.; Pozzobon, N.; Simonetto, F.; Torassa, E.; Tosi, M.; Vanini, S.; Ventura, S.; Zanetti, M.; Zotto, P.; Zucchetta, A.; Zumerle, G.; Kaminskiy, A.] Ist Nazl Fis Nucl, Sez Padova, Padua, Italy. [Benato, L.; Bisello, D.; Boletti, A.; Carlin, R.; Dall'Osso, M.; Gasparini, F.; Gasparini, U.; Margoni, M.; Meneguzzo, A. T.; Pazzini, J.; Pozzobon, N.; Simonetto, F.; Tosi, M.; Vanini, S.; Zanetti, M.; Zotto, P.; Zucchetta, A.; Zumerle, G.; Kaminskiy, A.] Univ Padua, Padua, Italy. [Zanetti, M.; Kaminskiy, A.] Univ Trento, Trento, Italy. [Braghieri, A.; Magnani, A.; Montagna, P.; Ratti, S. P.; Re, V.; Riccardi, C.; Salvini, P.; Vai, I.; Vitulo, P.] Ist Nazl Fis Nucl, Sez Pavia, Pavia, Italy. [Montagna, P.; Ratti, S. P.; Riccardi, C.; Vitulo, P.] Univ Pavia, Pavia, Italy. [Solestizi, L. Alunni; Biasini, M.; Bilei, G. M.; Ciangottini, D.; Fano, L.; Lariccia, P.; Mantovani, G.; Menichelli, M.; Saha, A.; Santocchia, A.] Ist Nazl Fis Nucl, Sez Perugia, Perugia, Italy. [Solestizi, L. Alunni; Biasini, M.; Ciangottini, D.; Fano, L.; Lariccia, P.; Mantovani, G.; Santocchia, A.] Univ Perugia, Perugia, Italy. [Androsov, K.; Azzurri, P.; Bagliesi, G.; Bernardini, J.; Boccali, T.; Castaldi, R.; Ciocci, M. A.; Dell'Orso, R.; Donato, S.; Fedi, G.; Foa, L.; Giassi, A.; Grippo, M. T.; Ligabue, F.; Lomtadze, T.; Martini, L.; Messineo, A.; Palla, F.; Rizzi, A.; Savoy-Navarro, A.; Serban, A. T.; Spagnolo, P.; Tenchini, R.; Tonelli, G.; Venturi, A.; Verdini, P. G.] Ist Nazl Fis Nucl, Sez Pisa, Pisa, Italy. [Fedi, G.; Martini, L.; Messineo, A.; Rizzi, A.; Tonelli, G.] Univ Pisa, Pisa, Italy. [Donato, S.; Fedi, G.; Foa, L.; Ligabue, F.] Scuola Normale Super Pisa, Pisa, Italy. [Barone, L.; Cavallari, F.; D'imperio, G.; Del Re, D.; Diemoz, M.; Gelli, S.; Jorda, C.; Longo, E.; Margaroli, F.; Meridiani, P.; Organtini, G.; Paramatti, R.; Preiato, F.; Rahatlou, S.; Rovelli, C.; Santanastasio, F.; Traczyk, P.] Ist Nazl Fis Nucl, Sez Roma, Rome, Italy. [Barone, L.; D'imperio, G.; Del Re, D.; Gelli, S.; Longo, E.; Margaroli, F.; Organtini, G.; Preiato, F.; Rahatlou, S.; Santanastasio, F.; Traczyk, P.] Univ Rome, Rome, Italy. [Amapane, N.; Arcidiacono, R.; Argiro, S.; Arneodo, M.; Bellan, R.; Biino, C.; Cartiglia, N.; Costa, M.; Covarelli, R.; Degano, A.; Demaria, N.; Finco, L.; Kiani, B.; Mariotti, C.; Maselli, S.; Migliore, E.; Monaco, V.; Monteil, E.; Obertino, M. M.; Pacher, L.; Pastrone, N.; Pelliccioni, M.; Angioni, G. L. Pinna; Ravera, F.; Romero, A.; Ruspa, M.; Sacchi, R.; Solano, A.; Staiano, A.; Tamponi, U.] Ist Nazl Fis Nucl, Sez Torino, Turin, Italy. [Amapane, N.; Argiro, S.; Bellan, R.; Costa, M.; Covarelli, R.; Degano, A.; Finco, L.; Kiani, B.; Migliore, E.; Monaco, V.; Monteil, E.; Obertino, M. M.; Pacher, L.; Angioni, G. L. Pinna; Ravera, F.; Romero, A.; Sacchi, R.; Solano, A.] Univ Turin, Turin, Italy. [Arcidiacono, R.; Arneodo, M.; Ruspa, M.] Univ Piemonte Orientale, Novara, Italy. [Belforte, S.; Candelise, V.; Casarsa, M.; Cossutti, F.; Della Ricca, G.; Gobbo, B.; La Licata, C.; Marone, M.; Schizzi, A.; Zanetti, A.] Ist Nazl Fis Nucl, Sez Trieste, Trieste, Italy. [Candelise, V.; Della Ricca, G.; La Licata, C.; Marone, M.; Schizzi, A.] Univ Trieste, Trieste, Italy. [Kropivnitskaya, A.; Nam, S. K.] Kangwon Natl Univ, Chunchon, South Korea. [Kim, D. H.; Kim, G. N.; Kim, M. S.; Kong, D. J.; Lee, S.; Oh, Y. D.; Sakharov, A.; Son, D. C.; Kamon, T.] Kyungpook Natl Univ, Daegu, South Korea. [Cifuentes, J. A. Brochero; Kim, H.; Kim, T. J.] Chonbuk Natl Univ, Jeonju, South Korea. [Song, S.] Chonnam Natl Univ, Inst Univ & Elementary Particles, Kwangju, South Korea. [Lee, S.; Kim, H.; Choi, S.; Go, Y.; Gyun, D.; Hong, B.; Jo, M.; Kim, Y.; Lee, B.; Lee, K.; Lee, K. S.; Park, S. K.; Roh, Y.] Korea Univ, Seoul, South Korea. [Yoo, H. D.] Seoul Natl Univ, Seoul, South Korea. [Kim, H.; Choi, M.; Kim, J. H.; Lee, J. S. H.; Park, I. C.; Ryu, G.; Ryu, M. S.] Univ Seoul, Seoul, South Korea. [Choi, Y.; Goh, J.; Kim, D.; Kwon, E.; Lee, J.; Yu, I.] Sungkyunkwan Univ, Suwon, South Korea. [Dudenas, V.; Juodagalvis, A.; Vaitkus, J.] Vilnius State Univ, Vilnius, Lithuania. [Ahmed, I.; Ibrahim, Z. A.; Komaragiri, J. R.; Ali, M. A. B. Md; Idris, F. Mohamad; Abdullah, W. A. T. Wan; Yusli, M. N.] Univ Malaya, Natl Ctr Particle Phys, Kuala Lumpur, Malaysia. [Casimiro Linares, E.; Castilla-Valdez, H.; De la Cruz-Burelo, E.; Heredia-De la Cruz, I.; Hernandez-Almada, A.; Lopez-Fernandez, R.; Sanchez-Hernandez, A.] IPN, Ctr Invest & Estudios Avanzados, Mexico City, DF, Mexico. [Carrillo Moreno, S.; Vazquez Valencia, F.] Univ Iberoamer, Mexico City, DF, Mexico. [Pedraza, I.; Salazar Ibarguen, H. A.] Benemerita Univ Autonoma Puebla, Puebla, Mexico. [Morelos Pineda, A.] Univ Autonoma San Luis Potosi, San Luis Potosi, Mexico. [Krofcheck, D.] Univ Auckland, Auckland, New Zealand. [Butler, P. H.] Univ Canterbury, Christchurch, New Zealand. [Ahmad, M.; Ahmad, A.; Hassan, Q.; Hoorani, H. R.; Khan, W. A.; Khurshid, T.; Shoaib, M.] Quaid I Azam Univ, Natl Ctr Phys, Islamabad, Pakistan. [Bialkowska, H.; Bluj, M.; Boimska, B.; Frueboes, T.; Gorski, M.; Kazana, M.; Nawrocki, K.; Romanowska-Rybinska, K.; Szleper, M.; Zalewski, P.] Natl Ctr Nucl Res, Otwock, Poland. [Brona, G.; Bunkowski, K.; Byszuk, A.; Doroba, K.; Kalinowski, A.; Kierzkowski, K.; Konecki, M.; Krolikowski, J.; Misiura, M.; Oklinski, W.; Olszewski, M.; Pozniak, K.; Walczak, M.; Zabolotny, W.] Univ Warsaw, Fac Phys, Inst Expt Phys, Warsaw, Poland. [Bargassa, P.; Beirao Da Cruz E Silva, C.; Di Francesco, A.; Faccioli, P.; Ferreira Parracho, P. G.; Gallinaro, M.; Leonardo, N.; Lloret Iglesias, L.; Nguyen, F.; Rodrigues Antunes, J.; Seixas, J.; Toldaiev, O.; Vadruccio, D.; Varela, J.; Vischia, P.] Lab Instrumentacao & Fis Expt Particulas, Lisbon, Portugal. [Tsamalaidze, Z.; Afanasiev, S.; Bunin, P.; Gavrilenko, M.; Golutvin, I.; Gorbunov, I.; Kamenev, A.; Karjavin, V.; Konoplyanikov, V.; Lanev, A.; Malakhov, A.; Matveev, V.; Moisenz, P.; Palichik, V.; Perelygin, V.; Shmatov, S.; Shulha, S.; Skatchkov, N.; Smirnov, V.; Zarubin, A.] Joint Inst Nucl Res, Dubna, Russia. [Golovtsov, V.; Ivanov, Y.; Kim, V.; Kuznetsova, E.; Levchenko, P.; Murzin, V.; Oreshkin, V.; Smirnov, I.; Sulimov, V.; Uvarov, L.; Vavilov, S.; Vorobyev, A.] Petersburg Nucl Phys Inst, Gatchina, Russia. [Matveev, V.; Andreev, Yu.; Dermenev, A.; Gninenko, S.; Golubev, N.; Karneyeu, A.; Kirsanov, M.; Krasnikov, N.; Pashenkov, A.; Tlisov, D.; Toropin, A.; Musienko, Y.] Inst Nucl Res, Moscow, Russia. [Epshteyn, V.; Gavrilov, V.; Lychkovskaya, N.; Popov, V.; Pozdnyakov, I.; Safronov, G.; Spiridonov, A.; Vlasov, E.; Zhokin, A.; Starodumov, A.; Nikitenko, A.] Inst Theoret & Expt Phys, Moscow, Russia. [Bylinkin, A.; Azarkin, M.; Dremin, I.; Leonidov, A.] Natl Res Nucl Univ, Moscow Engn Phys Inst MEPhI, Moscow, Russia. [Andreev, V.; Azarkin, M.; Dremin, I.; Kirakosyan, M.; Leonidov, A.; Mesyats, G.; Rusakov, S. V.] PN Lebedev Phys Inst, Moscow, Russia. [Zhukov, V.; Katkov, I.; Baskakov, A.; Belyaev, A.; Boos, E.; Dubinin, M.; Dudko, L.; Ershov, A.; Gribushin, A.; Kaminskiy, A.; Klyukhin, V.; Kodolova, O.; Lokhtin, I.; Myagkov, I.; Obraztsov, S.; Petrushanko, S.; Savrin, V.] Moscow MV Lomonosov State Univ, Skobeltsyn Inst Nucl Phys, Moscow, Russia. [Azhgirey, I.; Bayshev, I.; Bitioukov, S.; Kachanov, V.; Kalinin, A.; Konstantinov, D.; Krychkine, V.; Petrov, V.; Ryutin, R.; Sobol, A.; Tourtchanovitch, L.; Troshin, S.; Tyurin, N.; Uzunian, A.; Volkov, A.] State Res Ctr Russian Federat, Inst High Energy Phys, Protvino, Russia. [Adzic, P.; Milosevic, J.; Rekovic, V.; Milenovic, P.] Univ Belgrade, Fac Phys, Belgrade, Serbia. [Adzic, P.; Milosevic, J.; Rekovic, V.; Milenovic, P.] Univ Belgrade, Vinca Inst Nucl Sci, Belgrade, Serbia. [Alcaraz Maestre, J.; Calvo, E.; Cerrada, M.; Chamizo Llatas, M.; Colino, N.; De la Cruz, B.; Delgado Peris, A.; Dominguez Vazquez, D.; Escalante Del Valle, A.; Fernandez Bedoya, C.; Fernandez Ramos, J. P.; Flix, J.; Fouz, M. C.; Garcia-Abia, P.; Gonzalez Lopez, O.; Goy Lopez, S.; Hernandez, J. M.; Josa, M. I.; Navarro De Martino, E.; Perez-Calero Yzquierdo, A.; Puerta Pelayo, J.; Quintario Olmeda, A.; Redondo, I.; Romero, L.; Santaolalla, J.; Soares, M. S.] CIEMAT, Madrid, Spain. [Albajar, C.; de Troconiz, J. F.; Missiroli, M.; Moran, D.] Univ Autonoma Madrid, Madrid, Spain. [Cuevas, J.; Fernandez Menendez, J.; Folgueras, S.; Gonzalez Caballero, I.; Palencia Cortezon, E.; Vizan Garcia, J. M.] Univ Oviedo, Oviedo, Spain. [Cabrillo, I. J.; Calderon, A.; Castineiras De Saa, J. R.; De Castro Manzano, P.; Duarte Campderros, J.; Fernandez, M.; Garcia-Ferrero, J.; Gomez, G.; Lopez Virto, A.; Marco, J.; Marco, R.; Martinez Rivero, C.; Matorras, F.; Munoz Sanchez, F. J.; Piedra Gomez, J.; Rodrigo, T.; Rodriguez-Marrero, A. Y.; Ruiz-Jimeno, A.; Scodellaro, L.; Trevisani, N.; Vila, I.; Vilar Cortabitarte, R.] Univ Cantabria, CSIC, Inst Fis Cantabria IFCA, Santander, Spain. [Rabady, D.; El Sawy, M.; Merlin, J. A.; Lingemann, J.; Pantaleo, F.; Hartmann, F.; Kornmayer, A.; Abbaneo, D.; Auffray, E.; Auzinger, G.; Bachtis, M.; Baillon, P.; Ball, A. H.; Barney, D.; Benaglia, A.; Bendavid, J.; Benhabib, L.; Benitez, J. F.; Berruti, G. M.; Bloch, P.; Bocci, A.; Bonato, A.; Botta, C.; Breuker, H.; Camporesi, T.; Castello, R.; Cerminara, G.; D'Alfonso, M.; d'Enterria, D.; Dabrowski, A.; Daponte, V.; David, A.; De Gruttola, M.; De Guio, F.; De Roeck, A.; De Visscher, S.; Di Marco, E.; Dobson, M.; Dordevic, M.; Dorney, B.; du Pree, T.; Dunser, M.; Dupont, N.; Elliott-Peisert, A.; Franzoni, G.; Funk, W.; Gigi, D.; Gill, K.; Giordano, D.; Girone, M.; Glege, F.; Guida, R.; Gundacker, S.; Guthoff, M.; Hammer, J.; Harris, P.; Hegeman, J.; Innocente, V.; Janot, P.; Kirschenmann, H.; Kortelainen, M. J.; Kousouris, K.; Krajczar, K.; Lecoq, P.; Lourenco, C.; Lucchini, M. T.; Magini, N.; Malgeri, L.; Mannelli, M.; Martelli, A.; Masetti, L.; Meijers, F.; Mersi, S.; Meschi, E.; Moortgat, F.; Morovic, S.; Mulders, M.; Nemallapudi, M. V.; Neugebauer, H.; Orfanelli, S.; Orsini, L.; Pape, L.; Perez, E.; Peruzzi, M.; Petrilli, A.; Petrucciani, G.; Pfeiffer, A.; Piparo, D.; Racz, A.; Rolandi, G.; Rovere, M.; Ruan, M.; Sakulin, H.; Schafer, C.; Schwick, C.; Seidel, M.; Sharma, A.; Silva, P.; Simon, M.; Sphicas, P.; Steggemann, J.; Stieger, B.; Stoye, M.; Takahashi, Y.; Treille, D.; Triossi, A.; Tsirou, A.; Veres, G. I.; Wardle, N.; Wohri, H. K.; Zagozdzinska, A.; Zeuner, W. D.] CERN, European Org Nucl Res, Geneva, Switzerland. [Bertl, W.; Deiters, K.; Erdmann, W.; Horisberger, R.; Ingram, Q.; Kaestli, H. C.; Kotlinski, D.; Langenegger, U.; Renker, D.; Rohe, T.] Paul Scherrer Inst, Villigen, Switzerland. [Bachmair, F.; Bani, L.; Bianchini, L.; Casal, B.; Dissertori, G.; Dittmar, M.; Donega, M.; Eller, P.; Grab, C.; Heidegger, C.; Hits, D.; Hoss, J.; Kasieczka, G.; Lustermann, W.; Mangano, B.; Marionneau, M.; del Arbol, P. Martinez Ruiz; Masciovecchio, M.; Meister, D.; Micheli, F.; Musella, P.; Nessi-Tedaldi, F.; Pandolfi, F.; Pata, J.; Pauss, F.; Perrozzi, L.; Quittnat, M.; Rossini, M.; Starodumov, A.; Takahashi, M.; Tavolaro, V. R.; Theofilatos, K.; Wallny, R.] Swiss Fed Inst Technol, Inst Particle Phys, Zurich, Switzerland. [Aarrestad, T. K.; Amsler, C.; Caminada, L.; Canelli, M. F.; Chiochia, V.; De Cosa, A.; Galloni, C.; Hinzmann, A.; Hreus, T.; Kilminster, B.; Lange, C.; Ngadiuba, J.; Pinna, D.; Robmann, P.; Ronga, F. J.; Salerno, D.; Yang, Y.] Univ Zurich, Zurich, Switzerland. [Cardaci, M.; Chen, K. H.; Doan, T. H.; Jain, Sh.; Khurana, R.; Konyushikhin, M.; Kuo, C. M.; Lin, W.; Lu, Y. J.; Yu, S. S.] Natl Cent Univ, Chungli, Taiwan. [Kumar, Arun; Bartek, R.; Chang, P.; Chang, Y. H.; Chang, Y. W.; Chao, Y.; Chen, K. F.; Chen, P. H.; Dietz, C.; Fiori, F.; Grundler, U.; Hou, W. -S.; Hsiung, Y.; Liu, Y. F.; Lu, R. -S.; Moya, M. Minano; Petrakou, E.; Tsai, J. F.; Tzeng, Y. M.] Natl Taiwan Univ, Taipei, Taiwan. [Asavapibhop, B.; Kovitanggoon, K.; Singh, G.; Srimanobhas, N.; Suwonjandee, N.] Chulalongkorn Univ, Fac Sci, Dept Phys, Bangkok, Thailand. [Adiguzel, A.; Bakirci, M. N.; Demiroglu, Z. S.; Dozen, C.; Eskut, E.; Girgis, S.; Gokbulut, G.; Guler, Y.; Gurpinar, E.; Hos, I.; Kangal, E. E.; Onengut, G.; Ozdemir, K.; Polatoz, A.; Cerci, D. Sunar; Tali, B.; Topakli, H.; Vergili, M.; Zorbilmez, C.] Cukurova Univ, Adana, Turkey. [Akin, I. V.; Bilin, B.; Bilmis, S.; Isildak, B.; Karapinar, G.; Yalvac, M.; Zeyrek, M.] Middle E Tech Univ, Dept Phys, Ankara, Turkey. [Gulmez, E.; Kaya, M.; Kaya, O.; Yetkin, E. A.; Yetkin, T.] Bogazici Univ, Istanbul, Turkey. [Cakir, A.; Cankocak, K.; Sen, S.; Vardarli, F. I.] Istanbul Tech Univ, Istanbul, Turkey. [Grynyov, B.] Natl Acad Sci Ukraine, Inst Scintillat Mat, Kharkov, Ukraine. [Levchuk, L.; Sorokin, P.] Kharkov Inst Phys & Technol, Natl Sci Ctr, Kharkov, Ukraine. [Aggleton, R.; Ball, F.; Beck, L.; Brooke, J. J.; Clement, E.; Cussans, D.; Flacher, H.; Goldstein, J.; Grimes, M.; Heath, G. P.; Heath, H. F.; Jacob, J.; Kreczko, L.; Lucas, C.; Meng, Z.; Newbold, D. M.; Paramesvaran, S.; Poll, A.; Sakuma, T.; El Nasr-Storey, S. Seif; Senkin, S.; Smith, D.; Smith, V. J.] Univ Bristol, Bristol, Avon, England. [Belyaev, A.; Newbold, D. M.; Bell, K. W.; Brew, C.; Brown, R. M.; Calligaris, L.; Cieri, D.; Cockerill, D. J. A.; Coughlan, J. A.; Harder, K.; Harper, S.; Olaiya, E.; Petyt, D.; Shepherd-Themistocleous, C. H.; Thea, A.; Tomalin, I. R.; Williams, T.; Womersley, W. J.; Worm, S. D.] Rutherford Appleton Lab, Didcot, Oxon, England. [Baber, M.; Bainbridge, R.; Buchmuller, O.; Bundock, A.; Burton, D.; Casasso, S.; Citron, M.; Colling, D.; Corpe, L.; Cripps, N.; Dauncey, P.; Davies, G.; De Wit, A.; Della Negra, M.; Dunne, P.; Elwood, A.; Ferguson, W.; Fulcher, J.; Futyan, D.; Hall, G.; Iles, G.; Kenzie, M.; Lane, R.; Lucas, R.; Lyons, L.; Magnan, A. -M.; Malik, S.; Nash, J.; Nikitenko, A.; Pela, J.; Pesaresi, M.; Petridis, K.; Raymond, D. M.; Richards, A.; Rose, A.; Seez, C.; Tapper, A.; Uchida, K.; Acosta, M. Vazquez; Virdee, T.; Zenz, S. C.] Univ London Imperial Coll Sci Technol & Med, London, England. [Cole, J. E.; Hobson, P. R.; Khan, A.; Kyberd, P.; Leggat, D.; Leslie, D.; Reid, I. D.; Symonds, P.; Teodorescu, L.; Turner, M.] Brunel Univ, Uxbridge, Middx, England. [Borzou, A.; Call, K.; Dittmann, J.; Hatakeyama, K.; Liu, H.; Pastika, N.] Baylor Univ, Waco, TX 76798 USA. [Charaf, O.; Cooper, S. I.; Henderson, C.; Rumerio, P.] Univ Alabama, Tuscaloosa, AL 35487 USA. [Arcaro, D.; Avetisyan, A.; Bose, T.; Fantasia, C.; Gastler, D.; Lawson, P.; Rankin, D.; Richardson, C.; Rohlf, J.; St John, J.; Sulak, L.; Zou, D.] Boston Univ, Boston, MA 02215 USA. [Bhattacharya, S.; Alimena, J.; Berry, E.; Cutts, D.; Dhingra, N.; Ferapontov, A.; Garabedian, A.; Hakala, J.; Heintz, U.; Laird, E.; Landsberg, G.; Mao, Z.; Narain, M.; Piperov, S.; Sagir, S.; Syarif, R.] Brown Univ, Providence, RI 02912 USA. [Chauhan, S.; Breedon, R.; Breto, G.; Sanchez, M. Calderon De la Barca; Chertok, M.; Conway, J.; Conway, R.; Cox, P. T.; Erbacher, R.; Gardner, M.; Ko, W.; Lander, R.; Mulhearn, M.; Pellett, D.; Pilot, J.; Ricci-Tam, F.; Shalhout, S.; Smith, J.; Squires, M.; Stolp, D.; Tripathi, M.; Wilbur, S.; Yohay, R.] Univ Calif Davis, Davis, CA 95616 USA. [Weber, M.; Cousins, R.; Everaerts, P.; Farrell, C.; Hauser, J.; Ignatenko, M.; Saltzberg, D.; Takasugi, E.; Valuev, V.] Univ Calif Los Angeles, Los Angeles, CA 90095 USA. [Burt, K.; Clare, R.; Ellison, J.; Gary, J. W.; Hanson, G.; Heilman, J.; Paneva, M. Ivova; Jandir, P.; Kennedy, E.; Lacroix, F.; Long, O. R.; Luthra, A.; Malberti, M.; Negrete, M. Olmedo; Shrinivas, A.; Wei, H.; Wimpenny, S.; Yates, B. R.] Univ Calif Riverside, Riverside, CA 92521 USA. [Sharma, V.; Branson, J. G.; Cerati, G. B.; Cittolin, S.; D'Agnolo, R. T.; Derdzinski, M.; Holzner, A.; Kelley, R.; Klein, D.; Letts, J.; Macneill, I.; Olivito, D.; Padhi, S.; Pieri, M.; Sani, M.; Simon, S.; Tadel, M.; Vartak, A.; Wasserbaech, S.; Welke, C.; Wurthwein, F.; Yagil, A.; Della Porta, G. Zevi] Univ Calif San Diego, La Jolla, CA 92093 USA. [Bradmiller-Feld, J.; Campagnari, C.; Dishaw, A.; Dutta, V.; Flowers, K.; Sevilla, M. Franco; Geffert, P.; George, C.; Golf, F.; Gouskos, L.; Gran, J.; Incandela, J.; Mccoll, N.; Mullin, S. D.; Richman, J.; Stuart, D.; Suarez, I.; West, C.; Yoo, J.] Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA. [Dubinin, M.; Anderson, D.; Apresyan, A.; Bornheim, A.; Bunn, J.; Chen, Y.; Duarte, J.; Mott, A.; Newman, H. B.; Pena, C.; Pierini, M.; Spiropulu, M.; Vlimant, J. R.; Xie, S.; Zhu, R. Y.] CALTECH, Pasadena, CA USA. [Andrews, M. B.; Azzolini, V.; Calamba, A.; Carlson, B.; Ferguson, T.; Paulini, M.; Russ, J.; Sun, M.; Vogel, H.; Vorobiev, I.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. [Cumalat, J. P.; Ford, W. T.; Gaz, A.; Jensen, F.; Johnson, A.; Krohn, M.; Mulholland, T.; Nauenberg, U.; Stenson, K.; Wagner, S. R.] Univ Colorado, Boulder, CO 80309 USA. [Alexander, J.; Chatterjee, A.; Chaves, J.; Chu, J.; Dittmer, S.; Eggert, N.; Mirman, N.; Kaufman, G. Nicolas; Patterson, J. R.; Rinkevicius, A.; Ryd, A.; Skinnari, L.; Soffi, L.; Sun, W.; Tan, S. M.; Teo, W. D.; Thom, J.; Thompson, J.; Tucker, J.; Weng, Y.; Wittich, P.] Cornell Univ, Ithaca, NY 14850 USA. [Banerjee, S.; Abdullin, S.; Albrow, M.; Anderson, J.; Apollinari, G.; Bauerdick, L. A. T.; Beretvas, A.; Berryhill, J.; Bhat, P. C.; Bolla, G.; Burkett, K.; Butler, J. N.; Cheung, H. W. K.; Chlebana, F.; Cihangir, S.; Elvira, V. D.; Fisk, I.; Freeman, J.; Gottschalk, E.; Gray, L.; Green, D.; Grunendahl, S.; Gutsche, O.; Hanlon, J.; Hare, D.; Harris, R. M.; Hasegawa, S.; Hirschauer, J.; Hu, Z.; Jayatilaka, B.; Jindariani, S.; Johnson, M.; Joshi, U.; Jung, A. W.; Klima, B.; Kreis, B.; Kwan, S.; Lammel, S.; Linacre, J.; Lincoln, D.; Lipton, R.; Liu, T.; De Sa, R. Lopes; Lykken, J.; Maeshima, K.; Marraffino, J. M.; Outschoorn, V. I. Martinez; Maruyama, S.; Mason, D.; McBride, P.; Merkel, P.; Mishra, K.; Mrenna, S.; Nahn, S.; Newman-Holmes, C.; O'Dell, V.; Pedro, K.; Prokofyev, O.; Rakness, G.; Sexton-Kennedy, E.; Soha, A.; Spalding, W. J.; Spiegel, L.; Taylor, L.; Tkaczyk, S.; Tran, N. V.; Uplegger, L.; Vaandering, E. W.; Vernieri, C.; Verzocchi, M.; Vidal, R.; Weber, H. A.; Whitbeck, A.; Yang, F.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Acosta, D.; Avery, P.; Bortignon, P.; Bourilkov, D.; Carnes, A.; Carver, M.; Curry, D.; Das, S.; Di Giovanni, G. P.; Field, R. D.; Furic, I. K.; Gleyzer, S. V.; Hugon, J.; Konigsberg, J.; Korytov, A.; Low, J. F.; Ma, P.; Matchev, K.; Mei, H.; Milenovic, P.; Mitselmakher, G.; Rank, D.; Rossin, R.; Shchutska, L.; Snowball, M.; Sperka, D.; Terentyev, N.; Thomas, L.; Wang, J.; Wang, S.; Yelton, J.] Univ Florida, Gainesville, FL 32611 USA. [Hewamanage, S.; Linn, S.; Markowitz, P.; Martinez, G.; Rodriguez, J. L.] Florida Int Univ, Miami, FL 33199 USA. [Ackert, A.; Adams, J. R.; Adams, T.; Askew, A.; Bochenek, J.; Diamond, B.; Haas, J.; Hagopian, S.; Hagopian, V.; Johnson, K. F.; Khatiwada, A.; Prosper, H.; Weinberg, M.] Florida State Univ, Tallahassee, FL 32306 USA. [Baarmand, M. M.; Bhopatkar, V.; Colafranceschi, S.; Hohlmann, M.; Kalakhety, H.; Noonan, D.; Roy, T.; Yumiceva, F.] Florida Inst Technol, Melbourne, FL 32901 USA. [Adams, M. R.; Apanasevich, L.; Berry, D.; Betts, R. R.; Bucinskaite, I.; Cavanaugh, R.; Evdokimov, O.; Gauthier, L.; Gerber, C. E.; Hofman, D. J.; Kurt, P.; O'Brien, C.; Gonzalez, I. D. Sandoval; Silkworth, C.; Turner, P.; Varelas, N.; Wu, Z.; Zakaria, M.] Univ Illinois, Chicago, IL 60607 USA. [Bilki, B.; Clarida, W.; Dilsiz, K.; Durgut, S.; Gandrajula, R. P.; Haytmyradov, M.; Khristenko, V.; Merlo, J. -P.; Mermerkaya, H.; Mestvirishvili, A.; Moeller, A.; Nachtman, J.; Ogul, H.; Onel, Y.; Ozok, F.; Penzo, A.; Snyder, C.; Tiras, E.; Wetzel, J.; Yi, K.] Univ Iowa, Iowa City, IA USA. [Anderson, I.; Barnett, B. A.; Blumenfeld, B.; Eminizer, N.; Fehling, D.; Feng, L.; Gritsan, A. V.; Maksimovic, P.; Martin, C.; Osherson, M.; Roskes, J.; Sady, A.; Sarica, U.; Swartz, M.; Xiao, M.; Xin, Y.; You, C.] Johns Hopkins Univ, Baltimore, MD 21218 USA. [Baringer, P.; Bean, A.; Benelli, G.; Bruner, C.; Kenny, R. P., III; Majumder, D.; Malek, M.; Murray, M.; Sanders, S.; Stringer, R.; Wang, Q.] Univ Kansas, Lawrence, KS 66045 USA. [Ivanov, A.; Kaadze, K.; Khalil, S.; Makouski, M.; Maravin, Y.; Mohammadi, A.; Saini, L. K.; Skhirtladze, N.; Toda, S.] Kansas State Univ, Manhattan, KS 66506 USA. [Lange, D.; Rebassoo, F.; Wright, D.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Anelli, C.; Baden, A.; Baron, O.; Belloni, A.; Calvert, B.; Eno, S. C.; Ferraioli, C.; Gomez, J. A.; Hadley, N. J.; Jabeen, S.; Kellogg, R. G.; Kolberg, T.; Kunkle, J.; Lu, Y.; Mignerey, A. C.; Shin, Y. H.; Skuja, A.; Tonjes, M. B.; Tonwar, S. C.] Univ Maryland, College Pk, MD 20742 USA. [Wang, J.; Apyan, A.; Barbieri, R.; Baty, A.; Bierwagen, K.; Brandt, S.; Busza, W.; Cali, I. A.; Demiragli, Z.; Di Matteo, L.; Ceballos, G. Gomez; Goncharov, M.; Gulhan, D.; Iiyama, Y.; Innocenti, G. M.; Klute, M.; Kovalskyi, D.; Lai, Y. S.; Lee, Y. -J.; Levin, A.; Luckey, P. D.; Marini, A. C.; Mcginn, C.; Mironov, C.; Narayanan, S.; Niu, X.; Paus, C.; Ralph, D.; Roland, C.; Roland, G.; Salfeld-Nebgen, J.; Stephans, G. S. F.; Sumorok, K.; Varma, M.; Velicanu, D.; Veverka, J.; Wang, T. W.; Wyslouch, B.; Yang, M.; Zhukova, V.] MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Dahmes, B.; Evans, A.; Finkel, A.; Gude, A.; Hansen, P.; Kalafut, S.; Kao, S. C.; Klapoetke, K.; Kubota, Y.; Lesko, Z.; Mans, J.; Nourbakhsh, S.; Ruckstuhl, N.; Rusack, R.; Tambe, N.; Turkewitz, J.] Univ Minnesota, Minneapolis, MN 55455 USA. [Acosta, J. G.; Oliveros, S.] Univ Mississippi, Oxford, MS 38677 USA. [Avdeeva, E.; Bloom, K.; Bose, S.; Claes, D. R.; Dominguez, A.; Fangmeier, C.; Suarez, R. Gonzalez; Kamalieddin, R.; Keller, J.; Knowlton, D.; Kravchenko, I.; Meier, F.; Monroy, J.; Ratnikov, F.; Siado, J. E.; Snow, G. R.] Univ Nebraska, Lincoln, NE 68588 USA. [Kumar, A.; Alyari, M.; Dolen, J.; George, J.; Godshalk, A.; Harrington, C.; Iashvili, I.; Kaisen, J.; Kharchilava, A.; Rappoccio, S.; Roozbahani, B.] SUNY Buffalo, Buffalo, NY 14260 USA. [Alverson, G.; Barberis, E.; Baumgartel, D.; Chasco, M.; Hortiangtham, A.; Massironi, A.; Morse, D. M.; Nash, D.; Orimoto, T.; De Lima, R. Teixeira; Trocino, D.; Wang, R. -J.; Wood, D.; Zhang, J.] Northeastern Univ, Boston, MA 02115 USA. [Hahn, K. A.; Kubik, A.; Mucia, N.; Odell, N.; Pollack, B.; Pozdnyakov, A.; Schmitt, M.; Stoynev, S.; Sung, K.; Trovato, M.; Velasco, M.] Northwestern Univ, Evanston, IL 60208 USA. [Brinkerhoff, A.; Dev, N.; Hildreth, M.; Jessop, C.; Karmgard, D. J.; Kellams, N.; Lannon, K.; Lynch, S.; Marinelli, N.; Meng, F.; Mueller, C.; Musienko, Y.; Pearson, T.; Planer, M.; Reinsvold, A.; Ruchti, R.; Smith, G.; Taroni, S.; Valls, N.; Wayne, M.; Wolf, M.; Woodard, A.] Univ Notre Dame, Notre Dame, IN 46556 USA. [Antonelli, L.; Brinson, J.; Bylsma, B.; Durkin, L. S.; Flowers, S.; Hart, A.; Hill, C.; Hughes, R.; Ji, W.; Kotov, K.; Ling, T. Y.; Liu, B.; Luo, W.; Puigh, D.; Rodenburg, M.; Winer, B. L.; Wulsin, H. W.] Ohio State Univ, Columbus, OH 43210 USA. [Driga, O.; Elmer, P.; Hardenbrook, J.; Hebda, P.; Koay, S. A.; Lujan, P.; Marlow, D.; Medvedeva, T.; Mooney, M.; Olsen, J.; Palmer, C.; Piroue, P.; Saka, H.; Stickland, D.; Tully, C.; Zuranski, A.] Princeton Univ, Princeton, NJ 08544 USA. [Malik, S.] Univ Puerto Rico, Mayaguez, PR 00682 USA. [Savoy-Navarro, A.; Barnes, V. E.; Benedetti, D.; Bortoletto, D.; Gutay, L.; Jha, M. K.; Jones, M.; Jung, K.; Miller, D. H.; Neumeister, N.; Radburn-Smith, B. C.; Shi, X.; Shipsey, I.; Silvers, D.; Sun, J.; Svyatkovskiy, A.; Wang, F.; Xie, W.; Xu, L.] Purdue Univ, W Lafayette, IN 47907 USA. [Parashar, N.; Stupak, J.] Purdue Univ Calumet, Hammond, LA USA. [Adair, A.; Akgun, B.; Chen, Z.; Ecklund, K. M.; Geurts, F. J. M.; Guilbaud, M.; Li, W.; Michlin, B.; Northup, M.; Padley, B. P.; Redjimi, R.; Roberts, J.; Rorie, J.; Tu, Z.; Zabel, J.] Rice Univ, Houston, TX 77005 USA. [Betchart, B.; Bodek, A.; de Barbaro, P.; Demina, R.; Eshaq, Y.; Ferbel, T.; Galanti, M.; Garcia-Bellido, A.; Han, J.; Harel, A.; Hindrichs, O.; Khukhunaishvili, A.; Petrillo, G.; Tan, P.; Verzetti, M.] Univ Rochester, Rochester, NY 14611 USA. [Arora, S.; Barker, A.; Chou, J. P.; Contreras-Campana, C.; Contreras-Campana, E.; Duggan, D.; Ferencek, D.; Gershtein, Y.; Gray, R.; Halkiadakis, E.; Hidas, D.; Hughes, E.; Kaplan, S.; Elayavalli, R. Kun-Nawalkam; Lath, A.; Nash, K.; Panwalkar, S.; Park, M.; Salur, S.; Schnetzer, S.; Sheffield, D.; Somalwar, S.; Stone, R.; Thomas, S.; Thomassen, P.; Walker, M.] Rutgers State Univ, Piscataway, NJ USA. [Foerster, M.; Riley, G.; Rose, K.; Spanier, S.; York, A.] Univ Tennessee, Knoxville, TN 37996 USA. [Rose, A.; Bouhali, O.; Hernandez, A. Castaneda; Dalchenko, M.; De Mattia, M.; Delgado, A.; Dildick, S.; Eusebi, R.; Gilmore, J.; Kamon, T.; Krutelyov, V.; Mueller, R.; Osipenkov, I.; Pakhotin, Y.; Patel, R.; Perloff, A.; Safonov, A.; Tatarinov, A.; Ulmer, K. A.] Texas A&M Univ, College Stn, TX 77843 USA. [Akchurin, N.; Cowden, C.; Damgov, J.; Dragoiu, C.; Dudero, P. R.; Faulkner, J.; Kunori, S.; Lamichhane, K.; Lee, S. W.; Libeiro, T.; Undleeb, S.; Volobouev, I.] Texas Tech Univ, Lubbock, TX 79409 USA. [Mao, Y.; Appelt, E.; Delannoy, A. G.; Greene, S.; Gurrola, A.; Janjam, R.; Johns, W.; Maguire, C.; Melo, A.; Ni, H.; Sheldon, P.; Snook, B.; Tuo, S.; Velkovska, J.; Xu, Q.] Vanderbilt Univ, 221 Kirkland Hall, Nashville, TN 37235 USA. [Arenton, M. W.; Cox, B.; Francis, B.; Goodell, J.; Hirosky, R.; Ledovskoy, A.; Li, H.; Lin, C.; Neu, C.; Sinthuprasith, T.; Sun, X.; Wang, Y.; Wolfe, E.; Wood, J.; Xia, F.] Univ Virginia, Charlottesville, VA 22903 USA. [Clarke, C.; Harr, R.; Karchin, P. E.; Don, C. Kottachchi Kankanamge; Lamichhane, P.; Sturdy, J.] Wayne State Univ, Detroit, MI 48202 USA. [Sharma, A.; Belknap, D. A.; Carlsmith, D.; Cepeda, M.; Dasu, S.; Dodd, L.; Duric, S.; Gomber, B.; Grothe, M.; Hall-Wilton, R.; Herndon, M.; Herve, A.; Klabbers, P.; Lanaro, A.; Levine, A.; Long, K.; Loveless, R.; Mohapatra, A.; Ojalvo, I.; Perry, T.; Pierro, G. A.; Polese, G.; Ruggles, T.; Sarangi, T.; Savin, A.; Smith, N.; Smith, W. H.; Taylor, D.; Woods, N.] Univ Wisconsin, Madison, WI 53706 USA. [Fruehwirth, R.; Jeitler, M.; Krammer, M.; Schieck, J.; Wulz, C. -E.] Vienna Univ Technol, Vienna, Austria. [Giammanco, A.] NICPB, Tallinn, Estonia. [Chinellato, J.; Tonelli Manganote, E. J.] Univ Estadual Campinas, Campinas, Brazil. [Moon, C. S.] CNRS, IN2P3, Paris, France. [Assran, Y.] Suez Univ, Suez, Egypt. [El Sawy, M.] Beni Suef Univ, Bani Sweif, Egypt. [El Sawy, M.; Elgammal, S.] British Univ Egypt, Cairo, Egypt. [Kamel, A. Ellithi] Cairo Univ, Cairo, Egypt. [Mahmoud, M. A.] Fayoum Univ, Al Fayyum, Egypt. [Agram, J. -L.; Conte, E.; Fontaine, J. -C.] Univ Haute Alsace, Mulhouse, France. [Choudhury, S.] Indian Inst Sci Educ & Res, Bhopal, India. [Hempel, M.; Karacheban, O.; Lohmann, W.; Marfin, I.] Brandenburg Tech Univ Cottbus, Cottbus, Germany. [Bhowmik, S.; Maity, M.; Sarkar, T.] Visva Bharati Univ, Santini Ketan, W Bengal, India. [Gurtu, A.] King Abdulaziz Univ, Jeddah, Saudi Arabia. [Wickramage, N.] Univ Ruhuna, Matara, Sri Lanka. [Etesami, S. M.] Isfahan Univ Technol, Esfahan, Iran. [Fahim, A.] Univ Tehran, Dept Engn Sci, Tehran, Iran. [Safarzadeh, B.] Islam Azad Univ, Plasma Phys Res Ctr, Sci & Res Branch, Tehran, Iran. [Androsov, K.; Ciocci, M. A.; Grippo, M. T.] Univ Siena, Siena, Italy. [Kim, T. J.] Hanyang Univ, Seoul, South Korea. [Ali, M. A. B. Md] Int Islamic Univ Malaysia, Kuala Lumpur, Malaysia. [Idris, F. Mohamad] Agensi Nuklear Malaysia, MOSTI, Kajang, Malaysia. [Heredia-De la Cruz, I.] Consejo Nacl Ciencia & Technol, Mexico City, DF, Mexico. [Byszuk, A.; Pozniak, K.; Zagozdzinska, A.] Warsaw Univ Technol, Inst Elect Syst, Warsaw, Poland. [Kim, V.] St Petersburg State Polytech Univ, St Petersburg, Russia. [Orfanelli, S.] Natl Tech Univ Athens, Athens, Greece. [Rolandi, G.] Scuola Normale, Pisa, Italy. [Rolandi, G.] Sezione Ist Nazl Fis Nucl, Pisa, Italy. [Amsler, C.] Albert Einstein Ctr Fundamental Phys, Bern, Switzerland. [Bakirci, M. N.; Topakli, H.] Gaziosmanpasa Univ, Tokat, Turkey. [Kangal, E. E.] Mersin Univ, Mersin, Turkey. [Onengut, G.] Cag Univ, Mersin, Turkey. [Ozdemir, K.] Piri Reis Univ, Istanbul, Turkey. [Cerci, D. Sunar; Tali, B.] Adiyaman Univ, Adiyaman, Turkey. [Isildak, B.] Ozyegin Univ, Istanbul, Turkey. [Karapinar, G.] Izmir Inst Technol, Izmir, Turkey. [Kaya, M.] Marmara Univ, Istanbul, Turkey. [Kaya, O.] Kafkas Univ, Kars, Turkey. [Yetkin, E. A.] Istanbul Bilgi Univ, Istanbul, Turkey. [Yetkin, T.] Yildiz Tech Univ, Istanbul, Turkey. [Sen, S.] Hacettepe Univ, Ankara, Turkey. [Belyaev, A.] Univ Southampton, Sch Phys & Astron, Southampton, Hants, England. [Acosta, M. Vazquez] Inst Astrofis Canarias, San Cristobal la Laguna, Spain. [Wasserbaech, S.] Utah Valley Univ, Orem, UT 84058 USA. [Colafranceschi, S.] Univ Rome, Fac Ingn, Rome, Italy. [Bilki, B.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Mermerkaya, H.] Erzincan Univ, Erzincan, Turkey. [Ozok, F.] Mimar Sinan Univ, Istanbul, Turkey. [Bouhali, O.; Hernandez, A. Castaneda] Texas A&M Univ Qatar, Doha, Qatar. RP Khachatryan, V (reprint author), Yerevan Phys Inst, Yerevan, Armenia. RI Della Ricca, Giuseppe/B-6826-2013; Lokhtin, Igor/D-7004-2012; OI Della Ricca, Giuseppe/0000-0003-2831-6982; Reis, Thomas/0000-0003-3703-6624; Geisler-Knunz, Valentin/0000-0002-7235-4786; Jacob, Jeson/0000-0001-6895-5493 FU Austrian Federal Ministry of Science, Research and Economy; Austrian Science Fund; Belgian Fonds de la Recherche Scientifique; Fonds voor Wetenschappelijk Onderzoek; CNPq; CAPES; FAPERJ; FAPESP; Bulgarian Ministry of Education and Science; CERN; Chinese Academy of Sciences; Ministry of Science and Technology; National Natural Science Foundation of China; Colombian Funding Agency (COLCIENCIAS); Croatian Ministry of Science, Education and Sport; Croatian Science Foundation; Research Promotion Foundation, Cyprus; Secretariat for Higher Education, Science, Technology and Innovation, Ecuador; Ministry of Education and Research, Estonian Research Council [IUT23-4, IUT23-6]; European Regional Development Fund, Estonia; Academy of Finland; Helsinki Institute of Physics; Institut National de Physique Nucleaire et de Physique des Particules / CNRS, France; Commissariat a l'Energie Atomique et aux Energies Alternatives / CEA, France; Bundesministerium fur Bildung und Forschung, Germany; Deutsche Forschungsgemeinschaft, Germany; Helmholtz-Gemeinschaft Deutscher Forschungszentren, Germany; National Scientific Research Foundation; National Innovation Office, Hungary; Department of Atomic Energy; Department of Science and Technology, India; Institute for Studies in Theoretical Physics and Mathematics, Iran; Science Foundation, Ireland; Istituto Nazionale di Fisica Nucleare, Italy; Ministry of Science, ICT and Future Planning, and National Research Foundation (NRF), Republic of Korea; Lithuanian Academy of Sciences; Ministry of Education, and University of Malaya (Malaysia); Mexican Funding Agency (BUAP); Mexican Funding Agency (CINVESTAV); Mexican Funding Agency (CONACYT); Mexican Funding Agency (LNS); Mexican Funding Agency (SEP); Mexican Funding Agency (UASLP-FAI); Ministry of Business, Innovation and Employment, New Zealand; Pakistan Atomic Energy Commission; Ministry of Science and Higher Education; National Science Centre, Poland; Fundacao para a Ciencia e a Tecnologia, Portugal; JINR, Dubna; Ministry of Education and Science of the Russian Federation; Federal Agency of Atomic Energy of the Russian Federation; Russian Academy of Sciences; Russian Foundation for Basic Research; the Ministry of Education, Science and Technological Development of Serbia; Secretaria de Estado de Investigacion, Desarrollo e Innovacion and Programa Consolider-Ingenio, Spain; Swiss Funding Agency (ETH Board); Swiss Funding Agency (ETH Zurich); Swiss Funding Agency (PSI); Swiss Funding Agency (SNF); Swiss Funding Agency (UniZH); Swiss Funding Agency (Canton Zurich); Swiss Funding Agency (SER); Ministry of Science and Technology, Taipei; Thailand Center of Excellence in Physics; Institute for the Promotion of Teaching Science and Technology of Thailand; Special Task Force for Activating Research; National Science and Technology Development Agency of Thailand; Scientific and Technical Research Council of Turkey; Turkish Atomic Energy Authority; National Academy of Sciences of Ukraine, Ukraine; State Fund for Fundamental Researches, Ukraine; Science and Technology Facilities Council, U.K.; US Department of Energy; US National Science Foundation FX We congratulate our colleagues in the CERN accelerator departments for the excellent performance of the LHC and thank the technical and administrative staffs at CERN and at other CMS institutes for their contributions to the success of the CMS effort. In addition, we gratefully acknowledge the computing centers and personnel of the Worldwide LHC Computing Grid for delivering so effectively the computing infrastructure essential to our analyses.; Finally, we acknowledge the enduring support for the construction and operation of the LHC and the CMS detector provided by the following funding agencies: the Austrian Federal Ministry of Science, Research and Economy and the Austrian Science Fund; the Belgian Fonds de la Recherche Scientifique, and Fonds voor Wetenschappelijk Onderzoek; the Brazilian Funding Agencies (CNPq, CAPES, FAPERJ, and FAPESP); the Bulgarian Ministry of Education and Science; CERN; the Chinese Academy of Sciences, Ministry of Science and Technology, and National Natural Science Foundation of China; the Colombian Funding Agency (COLCIENCIAS); the Croatian Ministry of Science, Education and Sport, and the Croatian Science Foundation; the Research Promotion Foundation, Cyprus; the Secretariat for Higher Education, Science, Technology and Innovation, Ecuador; the Ministry of Education and Research, Estonian Research Council via IUT23-4 and IUT23-6 and European Regional Development Fund, Estonia; the Academy of Finland, Finnish Ministry of Education and Culture, and Helsinki Institute of Physics; the Institut National de Physique Nucleaire et de Physique des Particules / CNRS, and Commissariat a l'Energie Atomique et aux Energies Alternatives / CEA, France; the Bundesministerium fur Bildung und Forschung, Deutsche Forschungsgemeinschaft, and Helmholtz-Gemeinschaft Deutscher Forschungszentren, Germany; the General Secretariat for Research and Technology, Greece; the National Scientific Research Foundation, and National Innovation Office, Hungary; the Department of Atomic Energy and the Department of Science and Technology, India; the Institute for Studies in Theoretical Physics and Mathematics, Iran; the Science Foundation, Ireland; the Istituto Nazionale di Fisica Nucleare, Italy; the Ministry of Science, ICT and Future Planning, and National Research Foundation (NRF), Republic of Korea; the Lithuanian Academy of Sciences; the Ministry of Education, and University of Malaya (Malaysia); the Mexican Funding Agencies (BUAP, CINVESTAV, CONACYT, LNS, SEP, and UASLP-FAI); the Ministry of Business, Innovation and Employment, New Zealand; the Pakistan Atomic Energy Commission; the Ministry of Science and Higher Education and the National Science Centre, Poland; the Fundacao para a Ciencia e a Tecnologia, Portugal; JINR, Dubna; the Ministry of Education and Science of the Russian Federation, the Federal Agency of Atomic Energy of the Russian Federation, Russian Academy of Sciences, and the Russian Foundation for Basic Research; the Ministry of Education, Science and Technological Development of Serbia; the Secretaria de Estado de Investigacion, Desarrollo e Innovacion and Programa Consolider-Ingenio 2010, Spain; the Swiss Funding Agencies (ETH Board, ETH Zurich, PSI, SNF, UniZH, Canton Zurich, and SER); the Ministry of Science and Technology, Taipei; the Thailand Center of Excellence in Physics, the Institute for the Promotion of Teaching Science and Technology of Thailand, Special Task Force for Activating Research and the National Science and Technology Development Agency of Thailand; the Scientific and Technical Research Council of Turkey, and Turkish Atomic Energy Authority; the National Academy of Sciences of Ukraine, and State Fund for Fundamental Researches, Ukraine; the Science and Technology Facilities Council, U.K.; the US Department of Energy, and the US National Science Foundation.; Individuals have received support from the Marie-Curie program and the European Research Council and EPLANET (European Union); the Leventis Foundation; the A. P. Sloan Foundation; the Alexander von Humboldt Foundation; the Belgian Federal Science Policy Office; the Fonds pour la Formation a la Recherche dans l'Industrie et dans l'Agriculture (FRIA-Belgium); the Agentschap voor Innovatie door Wetenschap en Technologie (IWT-Belgium); the Ministry of Education, Youth and Sports (MEYS) of the Czech Republic; the Council of Science and Industrial Research, India; the HOMING PLUS program of the Foundation for Polish Science, cofinanced from European Union, Regional Development Fund, the Mobility Plus program of the Ministry of Science and Higher Education, the National Science Center (Poland), contracts Harmonia 2014/14/M/ST2/00428, Opus 2013/11/B/ST2/04202, 2014/13/B/ST2/02543 and 2014/15/B/ST2/03998, Sonata-bis 2012/07/E/ST2/01406; the Thalis and Aristeia programs cofinanced by EU-ESF and the Greek NSRF; the National Priorities Research Program by Qatar National Research Fund; the Programa Clarin-COFUND del Principado de Asturias; the Rachadapisek Sompot Fund for Postdoctoral Fellowship, Chulalongkorn University and the Chulalongkorn Academic into Its 2nd Century Project Advancement Project (Thailand); and the Welch Foundation, contract C-1845. NR 82 TC 0 Z9 0 U1 3 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2017 VL 12 AR P010120 DI 10.1088/1748-0221/12/01/P01020 PG 121 WC Instruments & Instrumentation SC Instruments & Instrumentation GA EN1KT UT WOS:000395769600020 ER PT J AU Liu, H Benoit, M Chen, H Chen, K Di Bello, FA Iacobucci, G Lanni, F Peric, I Ristic, B Pinto, MVB Wu, W Xu, L Jin, G AF Liu, H. Benoit, M. Chen, H. Chen, K. Di Bello, F. A. Iacobucci, G. Lanni, F. Peric, I. Ristic, B. Pinto, M. Vicente Barreto Wu, W. Xu, L. Jin, G. TI Development of a modular test system for the silicon sensor R&D of the ATLAS Upgrade SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Electronic detector readout concepts (solid-state); Optical detector readout concepts; Particle tracking detectors (Solid-state detectors); Solid state detectors AB High Voltage CMOS sensors are a promising technology for tracking detectors in collider experiments. Extensive R& D studies are being carried out by the ATLAS Collaboration for a possible use of HV-CMOS in the High Luminosity LHC upgrade of the Inner Tracker detector. CaRIBOu (Control and Readout Itk BOard) is a modular test system developed to test Silicon based detectors. It currently includes five custom designed boards, a Xilinx ZC706 development board, FELIX (Front-End LInk eXchange) PCIe card and a host computer. A software program has been developed in Python to control the CaRIBOu hardware. CaRIBOu has been used in the testbeam of the HV-CMOS sensor AMS180v4 at CERN. Preliminary results have shown that the test system is very versatile. Further development is ongoing to adapt to different sensors, and to make it available to various lab test stands. C1 [Liu, H.; Jin, G.] Univ Sci & Technol China, State Key Lab Particle Detect & Elect, Hefei 230026, Anhui, Peoples R China. [Liu, H.; Jin, G.] Univ Sci & Technol China, Dept Modern Phys, Hefei 230026, Anhui, Peoples R China. [Liu, H.; Chen, H.; Chen, K.; Lanni, F.; Wu, W.; Xu, L.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. [Benoit, M.; Di Bello, F. A.; Iacobucci, G.; Ristic, B.; Pinto, M. Vicente Barreto] Univ Geneva, DPNC, 24 Quai Ernest Ansermet, CH-1211 Geneva 4, Switzerland. [Peric, I.] Karlsruhe Inst Technol, Kaiserstr 12, D-76131 Karlsruhe, Germany. [Ristic, B.] European Org Nucl Res, CERN, 385 Route Meyrin, CH-1217 Meyrin, Switzerland. RP Liu, H (reprint author), Univ Sci & Technol China, State Key Lab Particle Detect & Elect, Hefei 230026, Anhui, Peoples R China.; Liu, H (reprint author), Univ Sci & Technol China, Dept Modern Phys, Hefei 230026, Anhui, Peoples R China.; Liu, H (reprint author), Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. EM hliu2@bnl.gov NR 12 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2017 VL 12 AR P01008 DI 10.1088/1748-0221/12/01/P01008 PG 10 WC Instruments & Instrumentation SC Instruments & Instrumentation GA EN1KT UT WOS:000395769600008 ER PT J AU Imel, AE Rostom, S Holley, W Baskaran, D Mays, JW Dadmun, MD AF Imel, Adam E. Rostom, Sahar Holley, Wade Baskaran, Durairaj Mays, J. W. Dadmun, Mark D. TI The tracer diffusion coefficient of soft nanoparticles in a linear polymer matrix SO RSC ADVANCES LA English DT Article ID SLOW MODE THEORIES; MACROMOLECULAR DIFFUSION; MECHANICAL-PROPERTIES; PROPERTY MODIFIERS; MUTUAL DIFFUSION; POLYSTYRENE; NANOCOMPOSITES; INTERDIFFUSION; REFLECTIVITY; ADDITIVES AB The diffusion properties of nanoparticles in polymer nanocomposites are largely unknown and are often difficult to determine experimentally. To address this shortcoming, we have developed a novel method to determine the tracer diffusion coefficient of soft polystyrene nanoparticles in a linear polystyrene matrix. Monitoring the interdiffusion of soft nanoparticles into a linear polystyrene matrix provides the mutual diffusion coefficient of this system, from which the tracer diffusion coefficient of the soft nanoparticle can be determined using the slow mode theory. Utilizing this protocol, the role of nanoparticle molecular weight and rigidity on its tracer diffusion coefficient is provided. These results demonstrate that the diffusive behavior of these soft nanoparticles differ from that of star polymers, which is surprising since our recent studies suggest that the nanoparticle interacts with a linear polymer similarly to that of a star polymer. It appears that these deformable nanoparticles mostly closely mimic the diffusive behavior of fractal macromolecular architectures or microgels, where the transport of the nanoparticle relies on the cooperative motion of neighboring linear chains. The less cross-linked, and thus more deformable, nanoparticles diffuse faster than the more highly crosslinked nanoparticles, presumably because the increased deformability allows the nanoparticle to distort and fit into available space. C1 [Imel, Adam E.; Rostom, Sahar; Baskaran, Durairaj; Mays, J. W.; Dadmun, Mark D.] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Holley, Wade; Mays, J. W.; Dadmun, Mark D.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Dadmun, MD (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.; Dadmun, MD (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. EM dad@utk.edu FU Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; Scientific User Facilities Division, Office of Basic Energy Sciences, U. S. Department of Energy; National Institute of Standards and Technology, U. S. Department of Commerce FX This research is supported by the Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. The support of the Scientific User Facilities Division, Office of Basic Energy Sciences, U. S. Department of Energy, who sponsors the Oak Ridge National Laboratory Spallation Neutron Source is gratefully acknowledged. We also acknowledge the support of the National Institute of Standards and Technology, U. S. Department of Commerce for use of the Polarized neutron reflectometer. NR 36 TC 0 Z9 0 U1 0 U2 0 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2046-2069 J9 RSC ADV JI RSC Adv. PY 2017 VL 7 IS 25 BP 15574 EP 15581 DI 10.1039/c7ra00871f PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA EN9AC UT WOS:000396290400071 ER PT J AU Lee, K Gao, HL Huang, MY Sheffield, J Shi, XG AF Lee, Kyungtae Gao, Huilin Huang, Maoyi Sheffield, Justin Shi, Xiaogang TI Development and Application of Improved Long-Term Datasets of Surface Hydrology for Texas SO ADVANCES IN METEOROLOGY LA English DT Article ID CONTERMINOUS UNITED-STATES; COLORADO RIVER-BASIN; CLIMATE-CHANGE; SOIL-MOISTURE; WATER-RESOURCES; FORECASTING SYSTEM; NORTH-AMERICA; DROUGHT INDEX; GREAT-PLAINS; US AB Freshwater availability and agricultural production are key factors for sustaining the fast growing population and economy in the state of Texas, which is the third largest state in terms of agricultural production in the United States. This paper describes a longterm (1918-2011) grid-based (1/8 degrees) surface hydrological dataset for Texas at a daily time step based on simulations from the Variable Infiltration Capacity (VIC) hydrological model. The model was calibrated and validated against observed streamflow over 10 Texas river basins. The simulated soil moisture was also evaluated using in situ observations. Results suggest that there is a decreasing trend in precipitation and an increasing trend in temperature in most of the basins. Droughts and floods were reconstructed and analyzed. In particular, the spatially distributed severity and duration of major Texas droughts were compared to identify new characteristics. The modeled flood recurrence interval and the return period were also compared with observations. Results suggest the performance of extreme flood simulations needs further improvement. This dataset is expected to serve as a benchmark which may contribute to water resources management and to mitigating agricultural drought, especially in the context of understanding the effects of climate change on crop yield in Texas. C1 [Lee, Kyungtae; Gao, Huilin] Texas A&M Univ, Dept Civil Engn, College Stn, TX 77843 USA. [Huang, Maoyi] Earth Syst Anal & Modeling Grp, Pacific Northwest Natl Lab, Richland, WA 99352 USA. [Sheffield, Justin] Princeton Univ, Dept Civil & Environm Engn, Princeton, NJ 08544 USA. [Sheffield, Justin] Univ Southampton, Geog & Environm, Southampton SO17 1BJ, Hants, England. [Shi, Xiaogang] Xian Jiaotong Liverpool Univ, Dept Civil Engn, Suzhou 215123, Peoples R China. RP Gao, HL (reprint author), Texas A&M Univ, Dept Civil Engn, College Stn, TX 77843 USA. EM hgao@civil.tamu.edu FU US National Science Foundation [CBET-1454297]; Collaborative Research Grant Program from Texas AM University; Consejo Nacional de Ciencia y Tecnologia (TAMU-CONACYT) [2014-028]; Mills Scholarship from the Texas Water Resources Institute; Integrated Assessment Research program through the Integrated Multi-Sector Multi-Scale Modeling Scientific Focus Area - Biological and Environmental Research Division, Office of Science, US Department of Energy; US Department of Energy [DE-AC05-76RLO1830] FX This study was performed under the sponsorships of the US National Science Foundation Grant CBET-1454297 and the Collaborative Research Grant Program from Texas A&M University and the Consejo Nacional de Ciencia y Tecnologia (TAMU-CONACYT 2014-028). Kyungtae Lee is partially sponsored by the Mills Scholarship 2015-16 from the Texas Water Resources Institute. Maoyi Huang is supported by the Integrated Assessment Research program through the Integrated Multi-Sector Multi-Scale Modeling Scientific Focus Area sponsored by the Biological and Environmental Research Division, Office of Science, US Department of Energy. PNNL is operated by Battelle Memorial Institute for the US Department of Energy under Contract DE-AC05-76RLO1830. The authors thank Dr. Do Hyuk Kang from the NASA Goddard Space Flight Center, who gave them technical suggestions about the model. The authors also thank Dr. Ben Livneh from the Cooperative Institute for Research in Environmental Sciences (CIRES), University of Colorado, who provided the long-termhydrologic datasets as a baseline. NR 73 TC 0 Z9 0 U1 3 U2 3 PU HINDAWI LTD PI LONDON PA ADAM HOUSE, 3RD FLR, 1 FITZROY SQ, LONDON, WIT 5HE, ENGLAND SN 1687-9309 EI 1687-9317 J9 ADV METEOROL JI Adv. Meteorol. PY 2017 AR 8485130 DI 10.1155/2017/8485130 PG 13 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA EO7DN UT WOS:000396851500001 ER PT J AU Booth, CH Olive, DT AF Booth, C. H. Olive, D. T. TI Effect of temperature and radiation damage on the local atomic structure of metallic plutonium and related compounds SO ADVANCES IN PHYSICS-X LA English DT Review DE Radiation damage; stockpile stewardship; disordered materials; local structure; X-ray absorption fine structure ID ABSORPTION-FINE-STRUCTURE; EXTENDED-X-RAY; CERAMIC WASTE FORMS; PU-DOPED GLASS; SELF-IRRADIATION; STRUCTURE SPECTROSCOPY; ION-IRRADIATION; SOLID-SOLUTIONS; HEAVY-IONS; DEGREES K AB This focused review provides an overview and a framework for understanding local structure in metallic plutonium (especially the metastable fcc delta-phase alloyed with Ga) as it relates to self-irradiation damage. Of particular concern is the challenge of understanding self-irradiation damage in plutonium-bearing materials where theoretical challenges of the unique involvement of the 5f electrons in bonding limit the efficacy of molecular dynamics simulations and experimental challenges of working with radioactive material have limited the ability to confirm the results of such simulations and to further push the field forward. The main concentration is on extended X-ray absorption fine-structure measurements of delta-phase Pu, but the scope is broadened to include certain studies on plutonium intermetallics and oxides insofar as they inform the physics of damage and healing processes in elemental Pu. The studies reviewed here provide insight into lattice distortions and their production, damage annealing and defect migration, and the importance of understanding and controlling sample morphology when interpreting such experiments. [GRAPHICS] . C1 [Booth, C. H.; Olive, D. T.] Lawrence Berkeley Natl Lab, Chem Sci Div, Berkeley, CA 94720 USA. [Olive, D. T.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM USA. RP Booth, CH (reprint author), Lawrence Berkeley Natl Lab, Chem Sci Div, Berkeley, CA 94720 USA. EM chbooth@lbl.gov FU Office of Science, Office of Basic Energy Sciences (OBES) of the U.S. Department of Energy (DOE) [DE-AC02-05CH11231]; U.S. DOE through Los Alamos National Laboratory (LANL) Laboratory Directed Research and Development Program; G. T. Seaborg Institute; U.S. DOE [DE-AC52-06NA25396] FX Work at Lawrence Berkeley National Laboratory was supported by the Director, Office of Science, Office of Basic Energy Sciences (OBES), of the U.S. Department of Energy (DOE) under contract [grant number DE-AC02-05CH11231]. We also gratefully acknowledge the support of the U.S. DOE through the Los Alamos National Laboratory (LANL) Laboratory Directed Research and Development Program and the G. T. Seaborg Institute. LANL is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. DOE under contract [grant number DE-AC52-06NA25396]. NR 93 TC 0 Z9 0 U1 4 U2 4 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 2374-6149 J9 ADV PHYS-X JI Adv. Phys.-X PY 2017 VL 2 IS 1 BP 1 EP 21 DI 10.1080/23746149.2016.1243994 PG 21 WC Physics, Multidisciplinary SC Physics GA EM4JU UT WOS:000395280100002 ER PT J AU Hering, SV Lewis, GS Spielman, SR Eiguren-Fernandez, A Kreisberg, NM Kuang, CA Attoui, M AF Hering, Susanne V. Lewis, Gregory S. Spielman, Steven R. Eiguren-Fernandez, Arantzazu Kreisberg, Nathan M. Kuang, Chongai Attoui, Michel TI Detection near 1-nm with a laminar-flow, water-based condensation particle counter SO AEROSOL SCIENCE AND TECHNOLOGY LA English DT Article ID NUCLEUS COUNTER; ELECTRICAL MOBILITY; 1 NM; SIZE; ULTRAFINE; BATTERY; MASS; CNC AB Presented is a laminar-flow, water-based condensation particle counter capable of particle detection near 1 nm. This instrument employs a three-stage, laminar-flow growth tube with a "moderator" stage that reduces the temperature and water content of the output flow without reducing the peak supersaturation, and makes feasible operation at the large temperature differences necessary for achieving high supersaturations. The instrument has an aerosol flow of 0.3 L/min, and does not use a filtered sheath flow. It is referred to as a "versatile" water condensation particle counter, or vWCPC, as operating temperatures can be adjusted in accordance with the cut-point desired. When operated with wall temperatures of similar to 2 degrees C, > 90 degrees C, and similar to 22 degrees C for the three stages, respectively, the vWCPC detects particles generated from a heated nichrome wire with a 50% efficiency cut-point near 1.6 nm mobility diameter. At these operating temperatures, it also detects 10-20% of large molecular ions formed from passing filtered ambient air through a bipolar ion source. Decreasing the temperature difference between the first two stages, with the first and second stages operated at 10 and 90 degrees C, respectively, essentially eliminates the response to charger ions, and raises the 50% efficiency cut-point for the nichrome wire particles to 1.9 nm mobility diameter. The time response, as measured by rapid removal of an inlet filter, yields a characteristic time constant of 195 ms. C1 [Hering, Susanne V.; Lewis, Gregory S.; Spielman, Steven R.; Eiguren-Fernandez, Arantzazu; Kreisberg, Nathan M.] Aerosol Dynam Inc, 935 Grayson St, Berkeley, CA 94710 USA. [Kuang, Chongai] Brookhaven Natl Lab, Upton, NY 11973 USA. [Attoui, Michel] Lisa Univ Paris Est Creteil, Paris, France. RP Hering, SV (reprint author), Aerosol Dynam Inc, 935 Grayson St, Berkeley, CA 94710 USA. EM susanne@aerosol.us FU Brookhaven National Laboratory FX The authors thank TSI Inc. for providing the electrometer, optics and electronics, and we thank Brookhaven National Laboratory for supporting CK's time while working in our laboratory. NR 24 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 0278-6826 EI 1521-7388 J9 AEROSOL SCI TECH JI Aerosol Sci. Technol. PY 2017 VL 51 IS 3 BP 354 EP 362 DI 10.1080/02786826.2016.1262531 PG 9 WC Engineering, Chemical; Engineering, Mechanical; Environmental Sciences; Meteorology & Atmospheric Sciences SC Engineering; Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA EL5LG UT WOS:000394662000011 ER PT J AU Burnum-Johnson, KE Kyle, JE Eisfeld, AJ Casey, CP Stratton, KG Gonzalez, JF Habyarimana, F Negretti, NM Sims, AC Chauhan, S Thackray, LB Halfmann, PJ Walters, KB Kim, YM Zink, EM Nicora, CD Weitz, KK Webb-Robertson, BJM Nakayasu, ES Ahmer, B Konkel, ME Motin, V Baric, RS Diamond, MS Kawaoka, Y Waters, KM Smith, RD Metz, TO AF Burnum-Johnson, Kristin E. Kyle, Jennifer E. Eisfeld, Amie J. Casey, Cameron P. Stratton, Kelly G. Gonzalez, Juan F. Habyarimana, Fabien Negretti, Nicholas M. Sims, Amy C. Chauhan, Sadhana Thackray, Larissa B. Halfmann, Peter J. Walters, Kevin B. Kim, Young-Mo Zink, Erika M. Nicora, Carrie D. Weitz, Karl K. Webb-Robertson, Bobbie-Jo M. Nakayasu, Ernesto S. Ahmer, Brian Konkel, Michael E. Motin, Vladimir Baric, Ralph S. Diamond, Michael S. Kawaoka, Yoshihiro Waters, Katrina M. Smith, Richard D. Metz, Thomas O. TI MPLEx: a method for simultaneous pathogen inactivation and extraction of samples for multi-omics profiling SO ANALYST LA English DT Article ID EMERGING INFECTIOUS-DISEASES; INFLUENZA-VIRUS; HEALTH; CHLOROFORM; VACCINE; PROTEIN; BACTERIOPHAGE; PURIFICATION; BIODIVERSITY; SPORULATION AB The continued emergence and spread of infectious agents is of great concern, and systems biology approaches to infectious disease research can advance our understanding of host-pathogen relationships and facilitate the development of new therapies and vaccines. Molecular characterization of infectious samples outside of appropriate biosafety containment can take place only subsequent to pathogen inactivation. Herein, we describe a modified Folch extraction using chloroform/methanol that facilitates the molecular characterization of infectious samples by enabling simultaneous pathogen inactivation and extraction of proteins, metabolites, and lipids for subsequent mass spectrometry-based multi-omics measurements. This single-sample metabolite, protein and lipid extraction (MPLEx) method resulted in complete inactivation of clinically important bacterial and viral pathogens with exposed lipid membranes, including Yersinia pestis, Salmonella Typhimurium, and Campylobacter jejuni in pure culture, and Yersinia pestis, Campylobacter jejuni, and West Nile, MERS-CoV, Ebola, and influenza H7N9 viruses in infection studies. In addition, >99% inactivation, which increased with solvent exposure time, was also observed for pathogens without exposed lipid membranes including community-associated methicillin-resistant Staphylococcus aureus, Clostridium difficile spores and vegetative cells, and adenovirus type 5. The overall pipeline of inactivation and subsequent proteomic, metabolomic, and lipidomic analyses was evaluated using a human epithelial lung cell line infected with wild-type and mutant influenza H7N9 viruses, thereby demonstrating that MPLEx yields biomaterial of sufficient quality for subsequent multi-omics analyses. Based on these experimental results, we believe that MPLEx will facilitate systems biology studies of infectious samples by enabling simultaneous pathogen inactivation and multi-omics measurements from a single specimen with high success for pathogens with exposed lipid membranes. C1 [Burnum-Johnson, Kristin E.; Kyle, Jennifer E.; Casey, Cameron P.; Stratton, Kelly G.; Kim, Young-Mo; Zink, Erika M.; Nicora, Carrie D.; Weitz, Karl K.; Nakayasu, Ernesto S.; Waters, Katrina M.; Smith, Richard D.; Metz, Thomas O.] Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Eisfeld, Amie J.; Halfmann, Peter J.; Walters, Kevin B.; Kawaoka, Yoshihiro] Univ Wisconsin, Sch Vet Med, Dept Pathobiol Sci, Influenza Res Inst, Madison, WI 53706 USA. [Gonzalez, Juan F.; Habyarimana, Fabien; Ahmer, Brian] Ohio State Univ, Dept Microbial Infect & Immun, Columbus, OH 43210 USA. [Negretti, Nicholas M.; Konkel, Michael E.] Washington State Univ, Coll Vet Med, Sch Mol Biosci, Pullman, WA 99164 USA. [Sims, Amy C.; Baric, Ralph S.] Univ North Carolina Chapel Hill, Dept Epidemiol, Chapel Hill, NC USA. [Chauhan, Sadhana; Motin, Vladimir] Univ Texas Med Branch, Dept Pathol, Galveston, TX 77555 USA. [Thackray, Larissa B.; Diamond, Michael S.] Washington Univ, Sch Med, Dept Med, St Louis, MO 63110 USA. [Thackray, Larissa B.; Diamond, Michael S.] Washington Univ, Sch Med, Dept Mol Microbiol, St Louis, MO 63110 USA. [Thackray, Larissa B.; Diamond, Michael S.] Washington Univ, Sch Med, Dept Pathol, St Louis, MO 63110 USA. [Thackray, Larissa B.; Diamond, Michael S.] Washington Univ, Sch Med, Dept Immunol, St Louis, MO USA. [Webb-Robertson, Bobbie-Jo M.] Pacific Northwest Natl Lab, Computat & Stat Analyt Div, Richland, WA USA. RP Metz, TO (reprint author), Pacific Northwest Natl Lab, Div Biol Sci, Richland, WA 99352 USA. EM thomas.metz@pnnl.gov RI Kim, Young-Mo/D-3282-2009; Motin, Vladimir/O-1535-2013; Smith, Richard/J-3664-2012; OI Kim, Young-Mo/0000-0002-8972-7593; Smith, Richard/0000-0002-2381-2349; burnum-johnson, kristin/0000-0002-2722-4149 FU Systems Biology Program of the National Institute of Allergy and Infectious Diseases, National Institutes of Health [U19AI106772]; National Institute of General Medical Sciences [GM103493]; DOE [DE-AC05-76RLO01830] FX This project was funded by the Systems Biology Program of the National Institute of Allergy and Infectious Diseases, National Institutes of Health, via grant U19AI106772. Portions of the work utilized capabilities developed under National Institute of General Medical Sciences grant GM103493. Multi-omics measurements were performed in the Environmental Molecular Science Laboratory, a U.S. DOE national scientific user facility at Pacific Northwest National Laboratory (PNNL) in Richland, WA. Battelle operates PNNL for the DOE under contract DE-AC05-76RLO01830. We would like to thank PNNL Graphic Designer Michael Perkins for assistance in preparing the figures. NR 62 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 0003-2654 EI 1364-5528 J9 ANALYST JI Analyst PY 2017 VL 142 IS 3 BP 442 EP 448 DI 10.1039/c6an02486f PG 7 WC Chemistry, Analytical SC Chemistry GA EM6KI UT WOS:000395421000003 PM 28091625 ER PT J AU Vandavasi, VG Langan, PS Weiss, KL Parks, JM Cooper, JB Ginell, SL Coates, L AF Vandavasi, Venu Gopal Langan, Patricia S. Weiss, Kevin L. Parks, Jerry M. Cooper, Jonathan B. Ginell, Stephan L. Coates, Leighton TI Active-Site Protonation States in an Acyl-Enzyme Intermediate of a Class A beta-Lactamase with a Monobactam Substrate SO ANTIMICROBIAL AGENTS AND CHEMOTHERAPY LA English DT Article DE beta-lactamase; aztreonam; acyl-enzyme complex; neutron structure; X-ray structure ID CRYSTAL-STRUCTURE; DIRECTED MUTAGENESIS; ANGSTROM RESOLUTION; EXTENDED-SPECTRUM; BACTERIAL-RESISTANCE; ACYLATION MECHANISM; E166A MUTANT; ANTIBIOTICS; TOHO-1; MUTATIONS AB The monobactam antibiotic aztreonam is used to treat cystic fibrosis patients with chronic pulmonary infections colonized by Pseudomonas aeruginosa strains expressing CTX-M extended-spectrum beta-lactamases. The protonation states of active-site residues that are responsible for hydrolysis have been determined previously for the apo form of a CTX-M beta-lactamase but not for a monobactam acyl-enzyme intermediate. Here we used neutron and high-resolution X-ray crystallography to probe the mechanism by which CTX-M extended-spectrum beta-lactamases hydrolyze monobactam antibiotics. In these first reported structures of a class A beta-lactamase in an acyl-enzyme complex with aztreonam, we directly observed most of the hydrogen atoms (as deuterium) within the active site. Although Lys 234 is fully protonated in the acyl intermediate, we found that Lys 73 is neutral. These findings are consistent with Lys 73 being able to serve as a general base during the acylation part of the catalytic mechanism, as previously proposed. C1 [Vandavasi, Venu Gopal; Langan, Patricia S.; Weiss, Kevin L.; Coates, Leighton] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37830 USA. [Parks, Jerry M.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37830 USA. [Cooper, Jonathan B.] Birkbeck Univ London, London, England. [Ginell, Stephan L.] Argonne Natl Lab, Struct Biol Ctr, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Coates, L (reprint author), Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37830 USA. EM coatesl@ornl.gov FU Laboratory Directed Research and Development Program at Oak Ridge National Laboratory (ORNL); Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; Oak Ridge National Laboratory's Center for Structural Molecular Biology (CSMB); U.S. Department of Energy, Office of Biological and Environmental Research [DE-AC02-06CH11357] FX This research was sponsored by the Laboratory Directed Research and Development Program at Oak Ridge National Laboratory (ORNL), which is managed by UT-Battelle, LLC, for the U.S. Department of Energy (DOE). 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. The Office of Biological and Environmental Research supported research at Oak Ridge National Laboratory's Center for Structural Molecular Biology (CSMB), using facilities supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. Results shown in this report are derived from work performed at Argonne National Laboratory (ANL), Structural Biology Center at the Advanced Photon Source. ANL is operated by UChicago Argonne, LLC, for the U.S. Department of Energy, Office of Biological and Environmental Research, under contract DE-AC02-06CH11357. NR 39 TC 1 Z9 1 U1 0 U2 0 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0066-4804 EI 1098-6596 J9 ANTIMICROB AGENTS CH JI Antimicrob. Agents Chemother. PD JAN PY 2017 VL 61 IS 1 AR e01636-16 DI 10.1128/AAC.01636-16 PG 7 WC Microbiology; Pharmacology & Pharmacy SC Microbiology; Pharmacology & Pharmacy GA EK7HC UT WOS:000394095800036 ER PT J AU Odele, OD Lukens, JM Jaramillo-Villegas, JA Imany, P Langrock, C Fejer, MM Leaird, DE Weiner, AM AF Odele, Ogaga D. Lukens, Joseph M. Jaramillo-Villegas, Jose A. Imany, Poolad Langrock, Carsten Fejer, Martin M. Leaird, Daniel E. Weiner, Andrew M. TI High-speed switching of biphoton delays through electro-optic pump frequency modulation SO APL PHOTONICS LA English DT Article ID DISPERSION CANCELLATION; ENTANGLED PHOTONS; QUANTUM AB The realization of high-speed tunable delay control has received significant attention in the scene of classical photonics. In quantum optics, however, such rapid delay control systems for entangled photons have remained undeveloped. Here for the first time, we demonstrate rapid (2.5 MHz) modulation of signal-idler arrival times through electro-optic pump frequency modulation. Our technique applies the quantum phenomenon of nonlocal dispersion cancellation along with pump frequency tuning to control the relative delay between photon pairs. Chirped fiber Bragg gratings are employed to provide large amounts of dispersion which result in biphoton delays exceeding 30 ns. This rapid delay modulation scheme could be useful for on-demand single-photon distribution in addition to quantum versions of pulse position modulation. (C) 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). C1 [Odele, Ogaga D.; Jaramillo-Villegas, Jose A.; Imany, Poolad; Leaird, Daniel E.; Weiner, Andrew M.] Purdue Univ, Sch Elect & Comp Engn, W Lafayette, IN 47907 USA. [Odele, Ogaga D.; Jaramillo-Villegas, Jose A.; Imany, Poolad; Leaird, Daniel E.; Weiner, Andrew M.] Purdue Univ, Purdue Quantum Ctr, W Lafayette, IN 47907 USA. [Lukens, Joseph M.] Oak Ridge Natl Lab, Quantum Informat Sci Grp, Oak Ridge, TN 37831 USA. [Jaramillo-Villegas, Jose A.] Univ Tecnol Pereira, Fac Ingn, Risaralda 660003, Colombia. [Langrock, Carsten; Fejer, Martin M.] Stanford Univ, EL Ginzton Lab, Stanford, CA 94305 USA. RP Weiner, AM (reprint author), Purdue Univ, Sch Elect & Comp Engn, W Lafayette, IN 47907 USA.; Weiner, AM (reprint author), Purdue Univ, Purdue Quantum Ctr, W Lafayette, IN 47907 USA. EM amw@purdue.edu OI Lukens, Joseph/0000-0001-9650-4462; Odele, Ogaga/0000-0001-5869-8614 FU National Science Foundation [ECCS-1407620]; U.S. Department of Energy [DE-AC05-00OR22725]; Colciencias Colombia through the Francisco Jose de Caldas [529]; Fullbright Colombia FX This work was funded by the National Science Foundation under Grant No. ECCS-1407620 and performed in part at Oak Ridge National Laboratory, operated by UT-Battelle for the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. J.A.J. acknowledges support from Colciencias Colombia through the Francisco Jose de Caldas Conv. 529 scholarship and Fullbright Colombia. We thank Sandeep Baskar for assistance with the wavelength switch. NR 28 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 2378-0967 J9 APL PHOTONICS JI APL Phontonics PD JAN PY 2017 VL 2 IS 1 AR 011301 DI 10.1063/1.4971313 PG 6 WC Optics SC Optics GA EM5WK UT WOS:000395384200002 ER PT J AU Holzrichter, JF Manes, KR AF Holzrichter, John F. Manes, Kenneth R. TI A > 2-MJ, 10(14)-W laser system for DT fusion-NIF: a note in celebration of the 75th birthday of Prof. Theodore Haensch SO APPLIED PHYSICS B-LASERS AND OPTICS LA English DT Article ID PERFORMANCE; POWER AB In 1970, Dr. Theodore Haensch joined A.L. Schawlow's group in the physics department at Stanford, as a NATO postdoctoral researcher. Within a short time, he and his colleagues had invented a new, high-resolution, tunable laser system using expanded reflection gratings and an N2 laser for pumping the fluorescing dyes. This work resulted in a high-brightness, high-repetition-rate, narrow-band laser probe for conducting optical spectroscopy at extreme levels of precision. Dr. Haensch, and his many colleagues, particularly Prof. Arthur Schawlow and their students at Stanford, then proceeded to revolutionize optical spectroscopy and to train several generations of exceptional young scientists. At the same time, the Siegman, Harris, and Byer laboratories also at Stanford were making major contributions to the laser and quantum electronics fields. Several students from both groups joined the Livermore Laboratory. That early work, and that of others, encouraged teams at the Lawrence Livermore National Laboratory to design and build a series of increasing complicated, high-power multi-beam laser systems to investigate the potential of laser fusion. The National Ignition Facility, recently completed, is enabling investigations of matter at very high temperatures, T > 1 million K and densities 100-1000x normal. In addition, researchers are creating 10(15) DT fusion neutrons per fusion experiment and generating new knowledge about unusual and important conditions of matter. C1 [Holzrichter, John F.; Manes, Kenneth R.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Holzrichter, JF (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM jfholz@gmail.com FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The document submitted for publication is LLNL-JRNL-701399. NR 21 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0946-2171 EI 1432-0649 J9 APPL PHYS B-LASERS O JI Appl. Phys. B-Lasers Opt. PD JAN PY 2017 VL 123 IS 1 AR 42 DI 10.1007/s00340-016-6594-6 PG 6 WC Optics; Physics, Applied SC Optics; Physics GA EL0CL UT WOS:000394290300042 ER PT J AU Ebert, B Rautengarten, C Heazlewood, JL AF Ebert, Berit Rautengarten, Carsten Heazlewood, Joshua L. TI GDP-L-fucose transport in plants: The missing piece SO CHANNELS LA English DT News Item DE Golgi apparatus; nucleotide sugars ID ARABIDOPSIS; FAMILY C1 [Ebert, Berit; Rautengarten, Carsten; Heazlewood, Joshua L.] Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Biol Syst & Engn Div, Berkeley, CA USA. [Ebert, Berit; Rautengarten, Carsten; Heazlewood, Joshua L.] Univ Melbourne, Sch BioSci, Melbourne, Vic 3010, Australia. RP Heazlewood, JL (reprint author), Univ Melbourne, Sch BioSci, Melbourne, Vic 3010, Australia. EM jheazlewood@unimelb.edu.au NR 8 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 1933-6950 EI 1933-6969 J9 CHANNELS JI Channels PY 2017 VL 11 IS 1 BP 8 EP 10 DI 10.1080/19336950.2016.1222760 PG 3 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EL4RK UT WOS:000394608400004 PM 27588459 ER PT J AU Xia, P Huang, ZY Li, X Romero, JJ Vullev, VI Pau, GSH Tang, ML AF Xia, Pan Huang, Zhiyuan Li, Xin Romero, Juan J. Vullev, Valentine I. Pau, George Shu Heng Tang, Ming Lee TI On the efficacy of anthracene isomers for triplet transmission from CdSe nanocrystals SO CHEMICAL COMMUNICATIONS LA English DT Article ID SENSITIZED SOLAR-CELLS; ENERGY-TRANSFER; UP-CONVERSION; ORGANIC-DYES; QUANTUM-DOT; FLUORESCENCE; CH3NH3PBI3; LENGTHS; LIGAND; STATE AB The effect of isomeric substitutions on the transmitter for triplet energy transfer (TET) between nanocrystal (NC) donor and molecular acceptor is investigated. Each isomeric acceptor is expected to bind in a unique orientation with respect to the NC donor. We see that this orbital overlap drastically affects the transmission of triplets. Here, two functional groups, the carboxylic acid and dithiocarbamate, were varied between the 1-, 2- and 9-positions of the anthracene ring to give three ACA and three ADTC isomers. These six anthracene isomers served as transmitters for triplets between CdSe NC sensitizers and 9,10-diphenylanthracene annihilators for photon upconversion. The photon upconversion quantum yield (QY) is the highest for 9-ACA (12%), lowest for 9-ADTC (0.1%), around 3% for both 1-ACA and 1-ADTC, and about 1% for the 2-isomers. These trends in QYs are reflected in the rates of TET given by ultrafast transient absorption spectroscopy where a maximum of 3.8 x 10(7) s(-1) for 9-ACA was measured. Molecular excited state energy levels were measured both in solution and polymer hosts to correlate structure to TET. This work confirms that anthracene excited states levels are very sensitive tomolecular substitution, which in combination with orbital overlap, critically affect Dexter-based TET. C1 [Xia, Pan; Tang, Ming Lee] Univ Calif Riverside, Mat Sci & Engn Program, Riverside, CA 92521 USA. [Huang, Zhiyuan; Li, Xin; Vullev, Valentine I.; Tang, Ming Lee] Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA. [Romero, Juan J.; Vullev, Valentine I.] Univ Calif Riverside, Dept Bioengn, Riverside, CA 92521 USA. [Pau, George Shu Heng] Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Romero, Juan J.] Univ Nacl La Plata, Fac Ciencias Exactas, Inst Invest Fisicoquim Teor & Aplicadas INIFTA, Casilla Correo 16,Sucursal 4, RA-1900 La Plata, Buenos Aires, Argentina. RP Tang, ML (reprint author), Univ Calif Riverside, Mat Sci & Engn Program, Riverside, CA 92521 USA.; Tang, ML (reprint author), Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA. EM mltang@ucr.edu NR 33 TC 0 Z9 0 U1 12 U2 12 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2017 VL 53 IS 7 BP 1241 EP 1244 DI 10.1039/c6cc08229g PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EK9KS UT WOS:000394244000006 PM 28067341 ER PT J AU Elsaidi, SK Mohamed, MH Simon, CM Braun, E Pham, T Forrest, KA Xu, WQ Banerjee, D Space, B Zaworotko, MJ Thallapally, PK AF Elsaidi, Sameh K. Mohamed, Mona H. Simon, Cory M. Braun, Efrem Pham, Tony Forrest, Katherine A. Xu, Wenqian Banerjee, Debasis Space, Brian Zaworotko, Michael J. Thallapally, Praveen K. TI Effect of ring rotation upon gas adsorption in SIFSIX-3-M (M = Fe, Ni) pillared square grid networks SO CHEMICAL SCIENCE LA English DT Article ID METAL-ORGANIC FRAMEWORK; SELECTIVE CO2 UPTAKE; COORDINATION POLYMERS; GUEST MOLECULES; SEPARATION; GATE; SORPTION; DYNAMICS; BEHAVIOR; REMOVAL AB Dynamic and flexible metal-organic frameworks (MOFs) that respond to external stimuli, such as stress, light, heat, and the presence of guest molecules, hold promise for applications in chemical sensing, drug delivery, gas separations, and catalysis. A greater understanding of the relationship between flexible constituents in MOFs and gas adsorption may enable the rational design of MOFs with dynamic moieties and stimuli-responsive behavior. Here, we detail the effect of subtle structural changes upon the gas sorption behavior of two "SIFSIX" pillared square grid frameworks, namely SIFSIX-3-M (M = Ni, Fe). We observe a pronounced inflection in the Xe adsorption isotherm in the Ni variant. With evidence from X-ray diffraction studies, density functional theory, and molecular simulations, we attribute the inflection to a disordered to ordered transition of the rotational configurations of the pyrazine rings induced by sorbate-sorbent interactions. We also address the effect of cage size, temperature, and sorbate on the guest-induced ring rotation and the adsorption isotherms. The absence of an inflection in the Xe adsorption isotherm in SIFSIX-3-Fe and in the Kr, N-2, and CO2 adsorption isotherms in SIFSIX-3-Ni suggest that the inflection is highly sensitive to the match between the size of the cage and the guest molecule. C1 [Elsaidi, Sameh K.; Mohamed, Mona H.] Univ Alexandria, Fac Sci, Dept Chem, POB 426, Alexandria 21321, Egypt. [Elsaidi, Sameh K.; Banerjee, Debasis; Thallapally, Praveen K.] Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99352 USA. [Simon, Cory M.; Braun, Efrem] Univ Calif Berkeley, Dept Biomol & Chem Engn, Berkeley, CA 94720 USA. [Pham, Tony; Forrest, Katherine A.; Space, Brian] Univ S Florida, Dept Chem, CHE205, 4202 E Fowler Ave, Tampa, FL 33620 USA. [Xu, Wenqian] Argonne Natl Lab, Xray Sci Div Adv Photon Source, Argonne, IL 60439 USA. [Zaworotko, Michael J.] Univ Limerick, Dept Chem & Environm Sci, Limerick, Ireland. RP Thallapally, PK (reprint author), Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99352 USA.; Zaworotko, MJ (reprint author), Univ Limerick, Dept Chem & Environm Sci, Limerick, Ireland. EM Michael.Zaworotko@ul.ie; praveen.thallapally@pnnl.gov OI Simon, Cory/0000-0002-8181-9178 FU U.S. Department of Energy by Battelle Memorial Institute [DE-AC05-76RL01830]; U. S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357]; National Science Foundation [CHE-1152362]; Major Research Instrumentation Program [CHE-1531590]; Office of Science of the U. S. Department of Energy [DE-AC02-05CH11231]; Science Foundation Ireland [13/RP/B2549]; [TGDMR090028] FX The authors would like to acknowledge the Office of Nuclear Energy, U.S. Department of Energy (DOE), Fuel Cycle Research and Development program for synthesis, characterization and breakthrough measurements at room temperature. PKT would like to thank Terry Todd (INL), John Vienna (PNNL), Robert Jubin (ORNL), and Kimberly Gray (DOE-NE HQ) for technical and programmatic guidance. Paci. c Northwest National Laboratory is a multiprogram national laboratory operated for the U. S. Department of Energy by Battelle Memorial Institute under Contract DE-AC05-76RL01830. The PXRD studies used beamline 17-BM 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. B. S. acknowledges the National Science Foundation (Award No. CHE-1152362), including support from the Major Research Instrumentation Program (Award No. CHE-1531590), the computational resources that were made available by an XSEDE Grant (No. TGDMR090028), and the use of services provided by Research Computing at the University of South Florida. E. B. used resources of the National Energy Research Scienti. c 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. C. S. and E. B. acknowledge Berend Smit for his support and valuable discussions. MZ acknowledges Science Foundation Ireland (13/RP/B2549) for their generous financial support. NR 60 TC 1 Z9 1 U1 5 U2 5 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2041-6520 EI 2041-6539 J9 CHEM SCI JI Chem. Sci. PY 2017 VL 8 IS 3 BP 2373 EP 2380 DI 10.1039/c6sc05012c PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA EN3KH UT WOS:000395906900088 ER PT J AU Bonamici, CE Kinman, WS Fournelle, JH Zimmer, MM Pollington, AD Rector, KD AF Bonamici, Chloe E. Kinman, William S. Fournelle, John H. Zimmer, Mindy M. Pollington, Anthony D. Rector, Kirk D. TI A geochemical approach to constraining the formation of glassy fallout debris from nuclear tests SO CONTRIBUTIONS TO MINERALOGY AND PETROLOGY LA English DT Article DE Trinitite; Microanalysis; Condensation; Glass; Fallout formation; Nuclear forensics ID GAMMA-RAY SPECTROSCOPY; IVORY-COAST TEKTITES; AUSTRALASIAN TEKTITES; BEARING SPHERULES; CHICXULUB IMPACT; BOMB DEBRIS; TRINITITE; CONDENSATION; YIELD; FULGURITE AB Glassy nuclear fallout debris from near-surface nuclear tests is fundamentally reprocessed earth material. A geochemical approach to analysis of glassy fallout is uniquely suited to determine the means of reprocessing and shed light on the mechanisms of fallout formation. An improved understanding of fallout formation is of interest both for its potential to guide post-detonation nuclear forensic investigations and in the context of possible affinities between glassy debris and other glasses generated by high-energy natural events, such as meteorite impacts and lightning strikes. This study presents a large majorelement compositional dataset for glasses within aerodynamic fallout from the Trinity nuclear test ("trinitite") and a geochemically based analysis of the glass compositional trends. Silica-rich and alkali-rich trinitite glasses show compositions and textures consistent with formation through melting of individual mineral grains-quartz and alkali feldspar, respectively-from the test-site sediment. The volumetrically dominant glass phase-called the CaMgFe glass-shows extreme major-element compositional variability. Compositional trends in the CaMgFe glass are most consistent with formation through volatility-controlled condensation from compositionally heterogeneous plasma. Radioactivity occurs only in CaMgFe glass, indicating that co-condensation of evaporated bulk ground material and trace device material was the main mechanism of radioisotope incorporation into trinitite. CaMgFe trinitite glasses overlap compositionally with basalts, rhyolites, fulgurites, tektites, and microtektites but display greater compositional diversity than all of these naturally formed glasses. Indeed, the most refractory CaMgFe glasses compositionally resemble early solar system condensates-specifically, CAIs. C1 [Bonamici, Chloe E.; Kinman, William S.; Zimmer, Mindy M.; Pollington, Anthony D.] Los Alamos Natl Lab, Div Chem, Nucl & Radiochem Grp, POB 1663,MS J514, Los Alamos, NM 87545 USA. [Fournelle, John H.] Univ Wisconsin Madison, Dept Geosci, 1215 W Dayton St, Madison, WI 53706 USA. [Rector, Kirk D.] Los Alamos Natl Lab, Div Chem, Phys Chem & Appl Spect Grp, POB 1663,MS J567, Los Alamos, NM 87545 USA. [Bonamici, Chloe E.] New Mexico Inst Min & Technol, Dept Earth & Environm Sci, 801 Leroy Pl, Socorro, NM 87801 USA. [Zimmer, Mindy M.] Pacific North West Natl Lab, POB 999,MS J4-70,902 Battelle Blvd, Richland, WA 99352 USA. RP Bonamici, CE (reprint author), Los Alamos Natl Lab, Div Chem, Nucl & Radiochem Grp, POB 1663,MS J514, Los Alamos, NM 87545 USA.; Bonamici, CE (reprint author), New Mexico Inst Min & Technol, Dept Earth & Environm Sci, 801 Leroy Pl, Socorro, NM 87801 USA. EM chloe.bonamici@nmt.edu OI Pollington, Anthony/0000-0002-0678-9271 FU United States Department of Energy; G. T. Seaborg Institute for Actinide Science; U. S. Department of Energy [DE-AC52-06NA25396]; Strategic Outcomes Office at Los Alamos National Lab FX The authors thank Drs. Warren Oldham and Susan Hanson of Los Alamos National Lab for providing the samples used in this work. Dr. Ryna Marinenko is thanked for help in obtaining analytical glass standards. Many thanks to two helpful anonymous reviewers and Dr. Mark Ghiorso for his efficient editorial handling. This project was funded through the United States Department of Energy, the G. T. Seaborg Institute for Actinide Science, and the Strategic Outcomes Office at Los Alamos National Lab. 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. This document has been approved for unlimited release under LA-UR-15-20991. NR 91 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0010-7999 EI 1432-0967 J9 CONTRIB MINERAL PETR JI Contrib. Mineral. Petrol. PD JAN PY 2017 VL 172 IS 1 AR 2 DI 10.1007/s00410-016-1320-2 PG 23 WC Geochemistry & Geophysics; Mineralogy SC Geochemistry & Geophysics; Mineralogy GA EO0LQ UT WOS:000396389700002 ER PT J AU Yan, DH Cen, JJ Zhang, WR Orlov, A Liu, MZ AF Yan, Danhua Cen, Jiajie Zhang, Wenrui Orlov, Alexander Liu, Mingzhao TI Hydrothermal growth of ZnO nanowire arrays: fine tuning by precursor supersaturation SO CRYSTENGCOMM LA English DT Article ID SENSITIZED SOLAR-CELLS; THIN-FILMS; NANOROD ARRAYS; OPTICAL-PROPERTIES; AQUEOUS-SOLUTIONS; ZINC; WATER; SI; FABRICATION; NUCLEATION AB Here we develop a technique that fine tunes the hydrothermal growth of ZnO nanowires to address the difficulties in controlling their growth in a conventional one-pot hydrothermal method. In our technique, precursors are separately and slowly supplied with the assistance of a syringe pump, through the entire course of the growth. Compared to the one-pot method, the significantly lowered supersaturation of precursors helps eliminating competitive homogeneous nucleation and improves the reproducibility. The supersaturation degree can be readily tuned by the precursor quantity and injection rate, thus forming ZnO nanowire arrays of various geometries and packing densities in a highly controllable fashion. The precise control of ZnO nanowire growth enables systematic studies on the correlation between the material's properties and its morphology. In this work, ZnO nanowire arrays of various morphologies are studied as photoelectrochemical (PEC) water splitting photoanodes, in which we establish clear correlations between the water splitting performance and the nanowires' size, shape, and packing density. C1 [Yan, Danhua; Zhang, Wenrui; Liu, Mingzhao] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Yan, Danhua; Cen, Jiajie; Orlov, Alexander] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA. RP Liu, MZ (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. EM mzliu@bnl.gov NR 49 TC 0 Z9 0 U1 5 U2 5 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1466-8033 J9 CRYSTENGCOMM JI Crystengcomm PY 2017 VL 19 IS 3 BP 584 EP 591 DI 10.1039/c6ce02368a PG 8 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA EM6RI UT WOS:000395439400020 ER PT J AU Schaumann, J Loor, M Unal, D Mudring, A Heimann, S Hagemann, U Schulz, S Maculewicz, F Schierning, G AF Schaumann, Julian Loor, Manuel Uenal, Derya Mudring, Anja Heimann, Stefan Hagemann, Ulrich Schulz, Stephan Maculewicz, Franziska Schierning, Gabi TI Improving the zT value of thermoelectrics by nanostructuring: tuning the nanoparticle morphology of Sb2Te3 by using ionic liquids SO DALTON TRANSACTIONS LA English DT Article ID ANTIMONY TELLURIDE SB2TE3; BISMUTH TELLURIDE; TOPOLOGICAL INSULATORS; SOLVOTHERMAL SYNTHESIS; OPTICAL-PROPERTIES; LOW-TEMPERATURE; CO OXIDATION; PERFORMANCE; BI2TE3; CRYSTALS AB A systematic study on the microwave-assisted thermolysis of the single source precursor (Et2Sb)(2)Te (1) in different asymmetric 1-alkyl-3-methylimidazolium-and symmetric 1,3-dialkylimidazolium-based ionic liquids (ILs) reveals the distinctive role of both the anion and the cation in tuning the morphology and microstructure of the resulting Sb2Te3 nanoparticles as evidenced by X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDX), and X-ray photoelectron spectroscopy (XPS). A comparison of the electrical and thermal conductivities as well as the Seebeck coefficient of the Sb2Te3 nanoparticles obtained from different ILs reveals the strong influence of the specific IL, from which C(4)mimI was identified as the best solvent, on the thermoelectric properties of as-prepared nano-sized Sb2Te3. This work provides design guidelines for ILs, which allow the synthesis of nanostructured thermoelectrics with improved performances. C1 [Schaumann, Julian; Loor, Manuel; Uenal, Derya; Mudring, Anja] Ruhr Univ Bochum, Inorgan Chem Mat Synth & Characterizat 3, DE-44801 Bochum, Germany. [Schaumann, Julian; Loor, Manuel; Heimann, Stefan; Schulz, Stephan] Univ Duisburg Essen, Fac Chem, DE-45117 Essen, Germany. [Schaumann, Julian; Loor, Manuel; Heimann, Stefan; Schulz, Stephan] Univ Duisburg Essen, Ctr NanoIntegrat CENIDE, DE-45117 Essen, Germany. [Mudring, Anja] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. [Mudring, Anja] US DOE, Ames Lab, Ames, IA 50011 USA. [Hagemann, Ulrich] Univ Duisburg Essen, NETZ, ICAN, Carl Benz Str 199, D-47047 Duisburg, Germany. [Maculewicz, Franziska; Schierning, Gabi] Univ Duisburg Essen, Fac Engn, Bismarckstr 81, DE-47057 Duisburg, Germany. [Maculewicz, Franziska; Schierning, Gabi] Univ Duisburg Essen, Ctr NanoIntegrat CENIDE, Bismarckstr 81, DE-47057 Duisburg, Germany. [Schierning, Gabi] IFW Dresden, Inst Metall Mat, POB 270116, D-01171 Dresden, Germany. RP Mudring, A (reprint author), Ruhr Univ Bochum, Inorgan Chem Mat Synth & Characterizat 3, DE-44801 Bochum, Germany.; Schulz, S (reprint author), Univ Duisburg Essen, Fac Chem, DE-45117 Essen, Germany.; Schulz, S (reprint author), Univ Duisburg Essen, Ctr NanoIntegrat CENIDE, DE-45117 Essen, Germany.; Mudring, A (reprint author), Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA.; Mudring, A (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA.; Schierning, G (reprint author), Univ Duisburg Essen, Fac Engn, Bismarckstr 81, DE-47057 Duisburg, Germany.; Schierning, G (reprint author), Univ Duisburg Essen, Ctr NanoIntegrat CENIDE, Bismarckstr 81, DE-47057 Duisburg, Germany.; Schierning, G (reprint author), IFW Dresden, Inst Metall Mat, POB 270116, D-01171 Dresden, Germany. EM mudring@iastate.edu; stephan.schulz@uni-due.de; g.schierning@ifw-dresden.de FU Deutsche Forschungsgemeinschaft DFG [SPP 1708] FX S. Schulz and G. Schierning gratefully acknowledge financial support by the Deutsche Forschungsgemeinschaft DFG within the priority program SPP 1708. The authors like to thank M. Sc. Georg Bendt (Faculty of Chemistry, University of Duisburg-Essen) for Rietveld refinements of selected samples. NR 81 TC 1 Z9 1 U1 8 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 2017 VL 46 IS 3 BP 656 EP 668 DI 10.1039/c6dt04323b PG 13 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EK5PW UT WOS:000393979300008 PM 28091643 ER PT J AU Liu, SJ Hu, W Nath, JK Tong, J Hou, XD Liu, WL Yang, JL Liu, B AF Liu, Shengjun Hu, Wei Nath, Jayanta Kr. Tong, Jing Hou, Xudong Liu, Wenlong Yang, Jinlong Liu, Bo TI [Ti12In6O18(OOCC6H5)(30)]: a multifunctional hetero-polyoxotitanate nanocluster with high stability and visible photoactivity SO DALTON TRANSACTIONS LA English DT Article ID LIGHT IRRADIATION; PHOTOCATALYTIC ACTIVITY; METHYL-ORANGE; CO2 REDUCTION; TIO2; SEMICONDUCTOR; DEGRADATION; WATER; CLUSTERS; DYES AB We present a novel strategy to improve the stability and optical absorption of polyoxotitanates (POTs) via concurrently fully carboxylate-coordinating and hetero-metal-doping, and illustrate the strategy by an indium doped hetero-polyoxotitanate (h-POT) of a [Ti12In6O18(OOCC6H5)(30)] (POTi12In6) nanocluster, which possesses ultrahigh stability in both acid and base aqueous solutions. The nanocluster structurally features a core-shell double wheel structure and a polar cavity. Both experiments and theoretical calculations confirm the semiconductive properties of the nanocluster. Under visible irradiation the POTi12In6 nanocluster can produce pronounced photocurrent, and reactive oxygen species for pollutant degradation. Without using any cocatalyst, POTi12In6 exhibits important visible-light-driven photocatalytic activity for H-2 evolution in an aqueous system. This work could render a polyoxotitanate as a new type of visible-photoactive photocatalyst. C1 [Liu, Shengjun; Nath, Jayanta Kr.; Tong, Jing; Hou, Xudong; Liu, Bo] Univ Sci & Technol China, Dept Chem, Hefei 230026, Anhui, Peoples R China. [Hu, Wei] Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. [Hu, Wei; Yang, Jinlong] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China. [Liu, Wenlong] Yangzhou Univ, Coll Chem & Chem Engn, Yangzhou 225002, Jiangsu, Peoples R China. RP Liu, B (reprint author), Univ Sci & Technol China, Dept Chem, Hefei 230026, Anhui, Peoples R China.; Yang, JL (reprint author), Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China. EM jlyang@ustc.edu.cn; liuchem@ustc.edu.cn OI Hu, Wei/0000-0001-9629-2121 FU National Natural Science Foundation of China (NSFC) [21571167, 51502282]; Chinese Academy of Sciences; Fundamental Research Funds for the Central Universities [WK2060190053]; Anhui Province Natural Science Foundation [1608085MB28] FX We gratefully acknowledge financial support from the National Natural Science Foundation of China (NSFC, 21571167, 51502282), Chinese Academy of Sciences, and the Fundamental Research Funds for the Central Universities (WK2060190053), and the Anhui Province Natural Science Foundation (1608085MB28). NR 52 TC 0 Z9 0 U1 7 U2 7 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1477-9226 EI 1477-9234 J9 DALTON T JI Dalton Trans. PY 2017 VL 46 IS 3 BP 678 EP 684 DI 10.1039/c6dt04261a PG 7 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EK5PW UT WOS:000393979300010 PM 27891542 ER PT J AU King, G Thompson, CM Luo, K Greedan, JE Hayward, MA AF King, Graham Thompson, Corey M. Luo, Kun Greedan, John E. Hayward, Michael A. TI Identifying the local structural units in La0.5Ba0.5MnO2.5 and BaY0.25Fe0.75O2.5 through the neutron pair distribution function SO DALTON TRANSACTIONS LA English DT Article ID AVERAGE STRUCTURES; DEFICIENT PEROVSKITES; MAGNETIC-PROPERTIES; CATION ORDER; SITE CATION; SR2FE1.5CR0.5O5; SR2FEMNO5+Y; CRYSTAL; VACANCY; Y=0 AB Neutron pair distribution function data are used to investigate the local structures of two oxygen deficient perovskites with simple cubic crystal structures. La0.5Ba0.5MnO2.5 is found to have alternating layers of MnO6 octahedra and MnO4 tetrahedra, making it similar to other members of the La1-xBaxMnO2.5 series with smaller x values which have brownmillerite crystal structures. Our fitting results suggest that La0.5Ba0.5MnO2.5 is not locally similar to any one brownmillerite structure type but instead has a variety of intra-layer and inter-layer relationships. We propose that this could be due to short range segregation of the much differently sized La3+ and Ba2+ cations, which creates significantly different inter-layer distances. BaY0.25Fe0.75O2.5 is found not to have a brownmillerite-type local structure but rather seems to consist of structural units which are similar to Ba3YFe2O7.5, an earlier member of the BanYFen-1O2.5n series. The PDF analysis shows that there are never neighboring Y atoms and that the O vacancies lie exclusively between Fe atoms, such that Y is always octahedrally coordinated. The PDF also suggests that there are more tetrahedral Fe than expected, which could be due to the presence of terminal O atoms in Fe centered dimeric units, similar to what is found in Ba3YFe2O7.5. C1 [King, Graham] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Thompson, Corey M.] Purdue Univ, Dept Chem, 560 Oval Dr, W Lafayette, IN 47907 USA. [Thompson, Corey M.; Greedan, John E.] McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada. [Thompson, Corey M.; Greedan, John E.] McMaster Univ, Brockhouse Inst Mat Res, Hamilton, ON L8S 4M1, Canada. [Luo, Kun; Hayward, Michael A.] Univ Oxford, Dept Chem, Inorgan Chem Lab, South Pk Rd, Oxford OX1 3QR, England. RP King, G (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. EM gmkchemist@gmail.com FU DOE Office of Basic Energy Sciences; DOE [DE-AC52-06NA25396] FX This work has benefited from the use of NPDF at the Lujan Center at Los Alamos Neutron Science Center, funded by DOE Office of Basic Energy Sciences. Los Alamos National Laboratory is operated by Los Alamos National Security LLC under DOE Contract DE-AC52-06NA25396. NR 17 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 1477-9226 EI 1477-9234 J9 DALTON T JI Dalton Trans. PY 2017 VL 46 IS 4 BP 1145 EP 1152 DI 10.1039/c6dt04291k PG 8 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EM5SN UT WOS:000395373200014 PM 28054073 ER PT J AU Jurca, T Peters, AW Mouat, AR Farha, OK Hupp, JT Lohr, TL Delferro, M Marks, TJ AF Jurca, T. Peters, A. W. Mouat, A. R. Farha, O. K. Hupp, J. T. Lohr, T. L. Delferro, M. Marks, T. J. TI Second-generation hexavalent molybdenum oxo-amidinate precursors for atomic layer deposition SO DALTON TRANSACTIONS LA English DT Article ID METAL-ORGANIC FRAMEWORK; OXIDE CATALYSTS; THIN-FILMS; OLEFIN METATHESIS; CRYSTAL-STRUCTURE; REACTIVITY; OZONE; GENERATION; COMPLEXES; VOLATILE AB The synthesis of molybdenum oxo-amidinate complexes MoO2(R(2)AMD)(2) [AMD = N, N'-di-R-acetamidinate; R = Cy (2; cyclohexyl) and Pr-i (3)], and their characterization by H-1, C-13 NMR, X-ray diffraction, and thermogravimetric analysis is reported. Quartz-crystal microbalance and X-ray photoelectron spectroscopic studies confirm that 3 is an improved ALD precursor versus the R = t-butyl derivative for MoO3 film growth. Complex 3 is accessible in higher yields (80%+), is easier to handle without mass loss, and in conjunction with O-3 as the second ALD reagent, yields nitride-free MoO3 films. C1 [Jurca, T.; Peters, A. W.; Mouat, A. R.; Farha, O. K.; Hupp, J. T.; Lohr, T. L.; Delferro, M.; Marks, T. J.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. [Delferro, M.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Farha, O. K.] King Abdulaziz Univ, Fac Sci, Dept Chem, Jeddah 21589, Saudi Arabia. RP Delferro, M; Marks, TJ (reprint author), Northwestern Univ, Dept Chem, Evanston, IL 60208 USA.; Delferro, M (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. EM delferro@anl.gov; t-marks@northwestern.edu FU Department of Defense (DoD) through the National Defense Science & Engineering Graduate Fellowship (NDSEG) Program; Chemical Sciences, Geosciences, and Biosciences Division, U.S. Department of Energy [DE FG02-03ER15457] FX A. W. P. acknowledges support from the Department of Defense (DoD) through the National Defense Science & Engineering Graduate Fellowship (NDSEG) Program. W. Huang and Dr A. Henning at Northwestern University are acknowledged for help with film characterization.; Research was supported by the Chemical Sciences, Geosciences, and Biosciences Division, U.S. Department of Energy through a grant DE FG02-03ER15457 to the Institute of Catalysis in Energy Processes (ICEP) at Northwestern University. NR 51 TC 0 Z9 0 U1 4 U2 4 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1477-9226 EI 1477-9234 J9 DALTON T JI Dalton Trans. PY 2017 VL 46 IS 4 BP 1172 EP 1178 DI 10.1039/c6dt03952a PG 7 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EM5SN UT WOS:000395373200017 PM 28054070 ER PT J AU Braatz, AD Antonio, MR Nilsson, M AF Braatz, Alexander D. Antonio, Mark R. Nilsson, Mikael TI Structural study of complexes formed by acidic and neutral organophosphorus reagents SO DALTON TRANSACTIONS LA English DT Article ID BUTYL PHOSPHATE TBP; SOLVENT-EXTRACTION; TRIBUTYL-PHOSPHATE; TRIVALENT LANTHANIDE; SYNERGIC EXTRACTION; SPECTROSCOPY; NITRATES; ACTINIDE; SYSTEM; EXAFS AB The coordination of the trivalent 4f ions, Ln = La3+, Dy3+, and Lu3+, with neutral and acidic organophosphorus reagents, both individually and combined, was studied by use of X-ray absorption spectroscopy. These studies provide metrical information about the interatomic interactions between these cations and the ligands tri-n-butyl phosphate (TBP) and di-n-butyl phosphoric acid (HDBP), whose behavior are of practical importance to chemical separation processes that are currently used on an industrial scale. Previous studies have suggested the existence of complexes involving a mixture of ligands, accounting for extraction synergy. Through systematic variation of the aqueous phase acidity and extractant concentration and combination, we have found that complexes with Ln and TBP : HDBP at any mixture and HDBP alone involve direct Ln-O interactions involving 6 oxygen atoms and distant Ln-P interactions involving on average 3-5 phosphorus atoms per Ln ion. It was also found that Ln complexes formed by TBP alone seem to favor eight oxygen coordination, though we were unable to obtain metrical results regarding the distant Ln-P interactions due to the low signal attributed to a lower concentration of Ln ions in the organic phases. Our study does not support the existence of mixed Ln-TBP-HDBP complexes but, rather, indicates that the lanthanides are extracted as either Ln-HDBP complexes or Ln-TBP complexes and that these complexes exist in different ratios depending on the conditions of the extraction system. This fundamental structural information offers insight into the solvent extraction processes that are taking place and are of particular importance to issues arising from the separation and disposal of radioactive materials from used nuclear fuel. C1 [Braatz, Alexander D.; Nilsson, Mikael] Univ Calif Irvine, Dept Chem Engn & Mat Sci, 916 Engn Tower, Irvine, CA 92697 USA. [Braatz, Alexander D.] Oak Ridge Natl Lab, Nucl Secur & Isotope Technol Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. [Antonio, Mark R.] Argonne Natl Lab, Chem Sci & Engn Div, 9700 South Cass Ave, Argonne, IL 60439 USA. [Nilsson, Mikael] Univ Calif Irvine, Dept Chem, 1102 Nat Sci 2, Irvine, CA 92697 USA. RP Nilsson, M (reprint author), Univ Calif Irvine, Dept Chem Engn & Mat Sci, 916 Engn Tower, Irvine, CA 92697 USA.; Antonio, MR (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 South Cass Ave, Argonne, IL 60439 USA.; Nilsson, M (reprint author), Univ Calif Irvine, Dept Chem, 1102 Nat Sci 2, Irvine, CA 92697 USA. EM mantonio@anl.gov; nilssonm@uci.edu FU U.S. Department of Energy through the Nuclear Energy University Program, NEUP [120569, DE-NE0000156]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Biosciences and Geosciences [DE-AC02-06CH11357] FX The authors thank the U.S. Department of Energy through the Nuclear Energy University Program, NEUP Contract No. 120569 and DE-NE0000156 for financial support for the experiments and the HPGE detector, respectively. The work at Argonne and the use of the Advanced Photon Source are supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Biosciences and Geosciences, under contract No. DE-AC02-06CH11357. The authors thank the UC Irvine TRIGA (R) Reactor Facility for use of the reactor for neutron activation analysis and Drs Benjamin J. Reinhart and Sungsik Lee for assistance at 12-BM-B. NR 60 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 1477-9226 EI 1477-9234 J9 DALTON T JI Dalton Trans. PY 2017 VL 46 IS 4 BP 1194 EP 1206 DI 10.1039/c6dt04305d PG 13 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EM5SN UT WOS:000395373200020 PM 28054676 ER PT J AU Irvine, PJ Kravitz, B Lawrence, MG Gerten, D Caminade, C Gosling, SN Hendy, EJ Kassie, BT Kissling, WD Muri, H Oschlies, A Smith, SJ AF Irvine, Peter J. Kravitz, Ben Lawrence, Mark G. Gerten, Dieter Caminade, Cyril Gosling, Simon N. Hendy, Erica J. Kassie, Belay T. Kissling, W. Daniel Muri, Helene Oschlies, Andreas Smith, Steven J. TI Towards a comprehensive climate impacts assessment of solar geoengineering SO EARTHS FUTURE LA English DT Article DE climate impacts; climate change; geoengineering; climate engineering; solar radiation management; ISI-MIP ID INTERCOMPARISON PROJECT GEOMIP; SEA-LEVEL RISE; RADIATION MANAGEMENT; STRATOSPHERIC AEROSOLS; IRRADIANCE REDUCTION; OCEAN ACIDIFICATION; EXTREMES INDEXES; ICE-SHEET; MODEL; CARBON AB Despite a growing literature on the climate response to solar geoengineeringproposals to cool the planet by increasing the planetary albedothere has been little published on the impacts of solar geoengineering on natural and human systems such as agriculture, health, water resources, and ecosystems. An understanding of the impacts of different scenarios of solar geoengineering deployment will be crucial for informing decisions on whether and how to deploy it. Here we review the current state of knowledge about impacts of a solar-geoengineered climate and identify the major research gaps. We suggest that a thorough assessment of the climate impacts of a range of scenarios of solar geoengineering deployment is needed and can be built upon existing frameworks. However, solar geoengineering poses a novel challenge for climate impacts research as the manner of deployment could be tailored to pursue different objectives making possible a wide range of climate outcomes. We present a number of ideas for approaches to extend the survey of climate impacts beyond standard scenarios of solar geoengineering deployment to address this challenge. Reducing the impacts of climate change is the fundamental motivator for emissions reductions and for considering whether and how to deploy solar geoengineering. This means that the active engagement of the climate impacts research community will be important for improving the overall understanding of the opportunities, challenges, and risks presented by solar geoengineering. C1 [Irvine, Peter J.; Lawrence, Mark G.] Inst Adv Sustainabil Studies, Potsdam, Germany. [Irvine, Peter J.] Harvard Univ, John A Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 USA. [Kravitz, Ben] Pacific Northwest Natl Lab, Atmospher Sci & Global Change Div, Richland, WA USA. [Gerten, Dieter] Potsdam Inst Climate Impact Res, Res Domain Earth Syst Anal, Potsdam, Germany. [Gerten, Dieter] Humboldt Univ, Dept Geog, Berlin, Germany. [Caminade, Cyril] Univ Liverpool, Inst Infect & Global Hlth, Liverpool, Merseyside, England. [Gosling, Simon N.] Univ Nottingham, Sch Geog, Nottingham, England. [Hendy, Erica J.] Univ Bristol, Sch Earth Sci, Bristol, Avon, England. [Kassie, Belay T.] Univ Florida, Dept Agr & Biol Engn, Gainesville, FL USA. [Kissling, W. Daniel] Univ Amsterdam, Inst Biodivers & Ecosyst Dynam, Amsterdam, Netherlands. [Muri, Helene] Univ Oslo, Dept Geosci, Oslo, Norway. [Oschlies, Andreas] GEOMAR Helmholtz Ctr Ocean Res Kiel, Kiel, Germany. [Smith, Steven J.] Pacific Northwest Natl Lab, Joint Global Change Res Inst, College Pk, MD USA. RP Irvine, PJ (reprint author), Inst Adv Sustainabil Studies, Potsdam, Germany.; Irvine, PJ (reprint author), Harvard Univ, John A Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 USA. EM peter_irvine@g.harvard.edu OI Gosling, Simon/0000-0001-5973-6862 FU German Federal Ministry for Education and Research (BMBF); Brandenburg State Ministry for Science, Research and Art (MWFK); U.S. Department of Energy by Battelle Memorial Institute [DE-AC05-76RL01830]; Farr Institute for Health Informatics Research (MRC grant) [MR/M0501633/1]; Norwegian Research Council [229760/E10, 261862/E10]; DFG [SPP 1689] FX This article was developed from discussions at a workshop hosted by the Institute for Advanced Sustainability Studies in Potsdam on the 9th and 10th of March 2015. All authors were participants at this workshop. We acknowledge the input of Sonia Seneviratne and Robert Vautard, and two journal reviewers for their useful comments to earlier drafts of this article. The authors would like to thank Sabine Zentek for help with the design of Figures 1 and 2. The Institute for Advanced Sustainability Studies is funded by the German Federal Ministry for Education and Research (BMBF) and Brandenburg State Ministry for Science, Research and Art (MWFK). The Pacific Northwest National Laboratory is operated for the U.S. Department of Energy by Battelle Memorial Institute under contract DE-AC05-76RL01830. W.D.K. acknowledges a University of Amsterdam starting grant. C.C. acknowledges support by The Farr Institute for Health Informatics Research (MRC grant: MR/M0501633/1). H.M. was supported by the Norwegian Research Council grant no. 229760/E10 and 261862/E10. A.O. acknowledges support from the DFG via SPP 1689. The data used are listed in the references, supplements and are available on the Earth system grid federation repository, under the CMIP5 and GeoMIP projects at http://esgf.llnl.gov/. NR 124 TC 0 Z9 0 U1 10 U2 10 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 2328-4277 J9 EARTHS FUTURE JI Earth Future PD JAN PY 2017 VL 5 IS 1 BP 93 EP 106 DI 10.1002/2016EF000389 PG 14 WC Environmental Sciences; Geosciences, Multidisciplinary; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Geology; Meteorology & Atmospheric Sciences GA EM0IK UT WOS:000395001800009 ER PT J AU Kogo, G Pradhan, AK Roy, UN AF Kogo, Gilbert Pradhan, Aswini K. Roy, Utpal N. TI Thermoelectric Behavior of PbSe Single Crystals SO ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY LA English DT Article ID P-TYPE PBSE; PERFORMANCE AB The electrical conductivity and Seebeck coefficient of PbSe single crystals grown by the Bridgman technique display metallic behavior. The Seebeck coefficient increases linearly with increasing temperature and showed positive Seebeck values, typically valid for a p-type PbSe crystal. The electronic thermal conductivity decreases with increase in temperature. The power factor increases gradually with temperature until the maximum value of 6.51 x 10(-3) W/mK(2) at 260 K, other values are 5.95 x 10(-3) W/mK(2) at 300 K, and 5.40 x 10(-3) W/mK(2) at 320 K. Our results demonstrate that as-grown PbSe crystal is generically p-type due to excess in Pb and can be a potential candidate for thermoelectric power generation. (C) The Author(s) 2016. Published by ECS. C1 [Kogo, Gilbert; Pradhan, Aswini K.] Norfolk State Univ, Dept Engn, Norfolk, VA 23504 USA. [Kogo, Gilbert; Pradhan, Aswini K.] Norfolk State Univ, Ctr Mat Res, Norfolk, VA 23504 USA. [Roy, Utpal N.] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Pradhan, AK (reprint author), Norfolk State Univ, Dept Engn, Norfolk, VA 23504 USA.; Pradhan, AK (reprint author), Norfolk State Univ, Ctr Mat Res, Norfolk, VA 23504 USA. EM apradhan@nsu.edu FU National Science Foundation Centers of Research Excellence in Science and Technology (NSF-CREST) [HRD 1036494, 1547771] FX This work was supported by the National Science Foundation Centers of Research Excellence in Science and Technology (NSF-CREST) grant Number HRD 1036494 and 1547771. We thank Donley Carrie Lynn for the help with XPS images. Authors thankful to Jonathan Skuza, Sangram Pradhan and Rajeh Mundle for experimental help and discussion. NR 24 TC 0 Z9 0 U1 0 U2 0 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 2162-8769 J9 ECS J SOLID STATE SC JI ECS J. Solid State Sci. Technol. PY 2017 VL 6 IS 3 BP N3006 EP N3009 DI 10.1149/2.0021703jss PG 4 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA EK5SU UT WOS:000393987000009 ER PT J AU Kaplar, RJ Allerman, AA Armstrong, AM Crawford, MH Dickerson, JR Fischer, AJ Baca, AG Douglas, EA AF Kaplar, R. J. Allerman, A. A. Armstrong, A. M. Crawford, M. H. Dickerson, J. R. Fischer, A. J. Baca, A. G. Douglas, E. A. TI Review-Ultra-Wide-Bandgap AlGaN Power Electronic Devices SO ECS JOURNAL OF SOLID STATE SCIENCE AND TECHNOLOGY LA English DT Review ID MOBILITY TRANSISTORS; SUBSTRATE; HEMTS; GAN; PASSIVATION; DIODES AB "Ultra" wide-bandgap semiconductors are an emerging class of materials with bandgaps greater than that of gallium nitride (E-G > 3.4 eV) that may ultimately benefit a wide range of applications, including switching power conversion, pulsed power, RF electronics, UV optoelectronics, and quantum information. This paper describes the progress made to date at Sandia National Laboratories to develop one of these materials, aluminum gallium nitride, targeted toward high-power devices. The advantageous material properties of AlGaN are reviewed, questions concerning epitaxial growth and defect physics are covered, and the processing and performance of vertical-and lateral-geometry devices are described. The paper concludes with an assessment of the outlook for AlGaN, including outstanding research opportunities and a brief discussion of other potential applications. (C) The Author(s) 2016. Published by ECS. C1 [Kaplar, R. J.; Allerman, A. A.; Armstrong, A. M.; Crawford, M. H.; Dickerson, J. R.; Fischer, A. J.; Baca, A. G.; Douglas, E. A.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Kaplar, RJ (reprint author), Sandia Natl Labs, Albuquerque, NM 87185 USA. EM rjkapla@sandia.gov FU Laboratory Directed Research and Development (LDRD) program at Sandia; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors thank C. A. Sanchez and K. Cross for device fabrication and M. van Heukelom of Sandia for extensive device characterization. This work was supported by the Laboratory Directed Research and Development (LDRD) program at Sandia. 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 39 TC 0 Z9 0 U1 3 U2 3 PU ELECTROCHEMICAL SOC INC PI PENNINGTON PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA SN 2162-8769 J9 ECS J SOLID STATE SC JI ECS J. Solid State Sci. Technol. PY 2017 VL 6 IS 2 BP Q3061 EP Q3066 DI 10.1149/2.0111702jss PG 6 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA EK5SK UT WOS:000393985900010 ER PT J AU Zhao, J Malliakas, CD Wijayaratne, K Karlapati, V Appathurai, N Chung, DY Rosenkranz, S Kanatzidis, MG Chatterjee, U AF Zhao, J. Malliakas, C. D. Wijayaratne, K. Karlapati, V. Appathurai, N. Chung, D. Y. Rosenkranz, S. Kanatzidis, M. G. Chatterjee, U. TI Spectroscopic evidence for temperature- dependent convergence of light- and heavy-hole valence bands of PbQ (Q = Te, Se, S) SO EPL LA English DT Article ID TOPOLOGICAL CRYSTALLINE INSULATOR; NANOSTRUCTURED THERMOELECTRICS; LEAD CHALCOGENIDES; ENERGY GAPS; PBTE; TELLURIDE; STATES; SNTE AB We have conducted a temperature- dependent angle-resolved photoemission spectroscopy (ARPES) study of the electronic structures of PbTe, PbSe and PbS. Our ARPES data provide direct evidence for the light-hole upper valence bands (UVBs) and hitherto undetected heavy-hole lower valence bands (LVBs) in these materials. An unusual temperature-dependent relative movement between these bands leads to a monotonic decrease in the energy separation between their maxima with increasing temperature, which is known as band convergence and has long been believed to be the driving factor behind extraordinary thermoelectric performances of these compounds at elevated temperatures. Copyright (C) EPLA, 2017 C1 [Zhao, J.; Wijayaratne, K.; Karlapati, V.; Appathurai, N.; Chatterjee, U.] Univ Virginia, Dept Phys, Charlottesville, VA 22904 USA. [Malliakas, C. D.; Kanatzidis, M. G.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. [Malliakas, C. D.; Chung, D. Y.; Rosenkranz, S.; Kanatzidis, M. G.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Zhao, J (reprint author), Univ Virginia, Dept Phys, Charlottesville, VA 22904 USA. RI Rosenkranz, Stephan/E-4672-2011 OI Rosenkranz, Stephan/0000-0002-5659-0383 FU National Science Foundation [DMR-1454304]; Jefferson Trust at the University of Virginia; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering FX UC acknowledges support from the National Science Foundation under Grant No. DMR-1454304 and from the Jefferson Trust at the University of Virginia. Work at Argonne National Laboratory (CDM, DYC, SR, MGK) was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering. NR 36 TC 0 Z9 0 U1 4 U2 4 PU EPL ASSOCIATION, EUROPEAN PHYSICAL SOCIETY PI MULHOUSE PA 6 RUE DES FRERES LUMIERE, MULHOUSE, 68200, FRANCE SN 0295-5075 EI 1286-4854 J9 EPL-EUROPHYS LETT JI EPL PD JAN PY 2017 VL 117 IS 2 AR 27006 DI 10.1209/0295-5075/117/27006 PG 6 WC Physics, Multidisciplinary SC Physics GA EO9RS UT WOS:000397026400016 ER PT J AU Prajapati, MV Adebolu, OO Morrow, BM Cerreta, JM AF Prajapati, Milankumar V. Adebolu, Olujoba O. Morrow, Benjamin M. Cerreta, Joseph M. TI Evaluation of pulmonary response to inhaled tungsten (IV) oxide nanoparticles in golden Syrian hamsters SO EXPERIMENTAL BIOLOGY AND MEDICINE LA English DT Article DE Tungsten oxide; inhalation; nanoparticles; inflammasome ID AERUGINOSA-INDUCED PNEUMONIA; ALVEOLAR EPITHELIAL-CELLS; INHALATION EXPOSURE; CARBON NANOTUBES; NLRP3 INFLAMMASOME; OXIDATIVE STRESS; ATSDR EVALUATION; CIGARETTE-SMOKE; ROS PRODUCTION; LONG-TERM AB Extensive industrial and military uses of tungsten have raised the possibilities of human occupational and environmental exposure to nanoparticles of this metal, with concomitant health concerns. The goal of this study was to investigate the potential mechanism of pulmonary toxicity associated with inhaled tungsten (IV) oxide nanoparticles (WO3 NPs) in Golden Syrian Hamsters. Animals exposed to WO3 NPs via inhalation were divided into three groups - control and two treatment groups exposed to either 5 or 10 mg/m(3) of aerosolized WO3 NPs for 4 h/day for four days. A long-term exposure study (4 h/day for eight days) was also carried out using an additional three groups. Pulmonary toxicity assessed by examining changes in cell numbers, lactate dehydrogenase activity, alkaline phosphatase activity, total protein content, TNF-alpha, and HMGB1 levels in bronchoalveolar lavage fluids showed a significant difference when compared to control (P < 0.05). The molecular mechanism was established by assessing protein expression of cathepsin B, TXNIP, NLRP3, ASC, IL-1 beta and caspase-1. Western blot analysis indicated a 1.5 and 1.7 fold changes in NLRP3 in treatment groups (5 mg/m(3), P < 0.05 and 10 mg/m(3), P < 0.01, respectively), whereas levels of cathepsin B were 1.3 fold higher in lung tissue exposed to WO3 NPs suggesting activation of inflammasome pathway. Morphological changes studied using light and electron microscopy showed localization of nanoparticles and subsequent perturbation in airway epithelia, macrophages, and interstitial areas of alveolar structures. Results from the current study indicate that inhalation exposure to WO3 NPs may induce cytotoxicity, morphological changes, and lung injury via pyroptotic cell death pathway caused by activation of caspase-1. C1 [Prajapati, Milankumar V.; Adebolu, Olujoba O.; Cerreta, Joseph M.] St Johns Univ, Coll Pharm & Hlth Sci, Queens, NY 11439 USA. [Morrow, Benjamin M.] Los Alamos Natl Lab, Mat Sci & Technol, Los Alamos, NM 87545 USA. RP Cerreta, JM (reprint author), St Johns Univ, Coll Pharm & Hlth Sci, Queens, NY 11439 USA. EM cerretaj@stjohns.edu OI Prajapati, Milankumar/0000-0003-3399-3697 FU St. John's University, Queens, NY FX The research was funded by St. John's University, Queens, NY. NR 79 TC 0 Z9 0 U1 0 U2 0 PU SAGE PUBLICATIONS LTD PI LONDON PA 1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND SN 1535-3702 EI 1535-3699 J9 EXP BIOL MED JI Exp. Biol. Med. PD JAN PY 2017 VL 242 IS 1 BP 29 EP 44 DI 10.1177/1535370216665173 PG 16 WC Medicine, Research & Experimental SC Research & Experimental Medicine GA EK9SA UT WOS:000394263000004 PM 27534980 ER PT J AU Bailey, DH AF Bailey, David H. TI Jonathan Borwein: Experimental Mathematician SO EXPERIMENTAL MATHEMATICS LA English DT Biographical-Item DE continued fractions; high-precision computation; integer relation detection; Ising theory; Poisson equation AB This article briefly summarizes the extraordinary career of Jonathan Borwein, with a focus on his contributions to the field of experimental mathematics. C1 [Bailey, David H.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Bailey, David H.] Univ Calif Davis, Dept Comp Sci, Davis, CA 95616 USA. RP Bailey, DH (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM david@davidhbailey.com 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 1058-6458 EI 1944-950X J9 EXP MATH JI Exp. Math. PY 2017 VL 26 IS 2 BP 125 EP 129 DI 10.1080/10586458.2017.1284625 PG 5 WC Mathematics SC Mathematics GA EO6DR UT WOS:000396782600001 ER PT J AU Campbell, JC VanSchouwen, B Lorenz, R Sankaran, B Herberg, FW Melacini, G Kim, C AF Campbell, James C. VanSchouwen, Bryan Lorenz, Robin Sankaran, Banumathi Herberg, Friedrich W. Melacini, Giuseppe Kim, Choel TI Crystal structure of cGMP-dependent protein kinase I beta cyclic nucleotide-binding-B domain : Rp-cGMPS complex reveals an apo-like, inactive conformation SO FEBS LETTERS LA English DT Article DE cGMP-dependent protein kinase; kinase inhibition; NO-cGMP signaling; second messengers ID KINETIC/AFFINITY INTERACTION CONSTANTS; DIFFUSION-COEFFICIENTS; SELECTIVE ACTIVATION; CAMP; MECHANISM; AGONISM; ANALOGS; PKA AB The R-diastereomer of phosphorothioate analogs of cGMP, Rp-cGMPS, is one of few known inhibitors of cGMP-dependent protein kinase I (PKG I); however, its mechanism of inhibition is currently not fully understood. Here, we determined the crystal structure of the PKG Ib cyclic nucleotide-binding domain (PKG Ib CNB-B), considered a 'gatekeeper' for cGMP activation, bound to Rp-cGMPS at 1.3 angstrom. Our structural and NMR data show that PKG Ib CNB-B bound to Rp-cGMPS displays an apo-like structure with its helical domain in an open conformation. Comparison with the cAMP-dependent protein kinase regulatory subunit (PKA RI alpha) showed that this conformation resembles the catalytic subunit-bound inhibited state of PKA RIa more closely than the apo or Rp-cAMPS-bound conformations. These results suggest that Rp-cGMPS inhibits PKG I by stabilizing the inactive conformation of CNB-B. C1 [Campbell, James C.; Kim, Choel] Baylor Coll Med, Struct & Computat Biol & Mol Biophys Program, Houston, TX 77030 USA. [Campbell, James C.; Kim, Choel] Baylor Coll Med, Dept Pharmacol, Houston, TX 77030 USA. [VanSchouwen, Bryan; Melacini, Giuseppe] McMaster Univ, Dept Chem & Chem Biol, Hamilton, ON, Canada. [Lorenz, Robin; Herberg, Friedrich W.] Univ Kassel, Dept Biochem, Kassel, Hesse, Germany. [Sankaran, Banumathi] Lawrence Berkeley Natl Lab, Berkeley Ctr Struct Biol, Berkeley, CA USA. [Kim, Choel] Baylor Coll Med, Verna & Marrs McLean Dept Biochem & Mol Biol, Houston, TX 77030 USA. RP Kim, C (reprint author), Baylor Coll Med, Dept Pharmacol, Houston, TX 77030 USA. EM ckim@bcm.edu FU National Institutes of Health (NIH) [R01 GM090161]; Canadian Institutes of Health Research [MOP-68897]; Natural Sciences and Engineering Research Council of Canada [RGPIN-201404514]; Federal Ministry of Education and Research [0316177F No Pain]; German Research Foundation [He 1818/10]; Training Program in Pharmacological Sciences fellowship; National Institute of General Medical Science [32GM089657-04]; NIH; National Institute of General Medical Sciences; Howard Hughes Medical Institute; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX We thank Darren E. Casteel and Kim laboratory members for critical reading of the manuscript and Jason Davenport and Aaron Martin (SensiQ Technologies) for the technical support with SPR. C.K. is funded by National Institutes of Health (NIH) grant R01 GM090161. G.M. is supported by Canadian Institutes of Health Research (grant number: MOP-68897 http://www.cihr-irsc.gc.ca/e/193.html) and Natural Sciences and Engineering Research Council of Canada (grant number: RGPIN-201404514 http://www.nserc-crsng.gc.ca/index_eng.asp). F.W.H is supported by the Federal Ministry of Education and Research, fund number 0316177F No Pain and the German Research Foundation grant He 1818/10. J.C.C is supported by the Training Program in Pharmacological Sciences fellowship, National Institute of General Medical Science grant no. 32GM089657-04. The Berkeley Center for Structural Biology is supported in part by the NIH, the National Institute of General Medical Sciences, and the Howard Hughes Medical Institute. 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 SPR experiments were performed in the Drug Discovery Core in the Center for Drug Discovery at Baylor College of Medicine. NR 32 TC 0 Z9 0 U1 0 U2 0 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0014-5793 EI 1873-3468 J9 FEBS LETT JI FEBS Lett. PD JAN PY 2017 VL 591 IS 1 BP 221 EP 230 DI 10.1002/1873-3468.12505 PG 10 WC Biochemistry & Molecular Biology; Biophysics; Cell Biology SC Biochemistry & Molecular Biology; Biophysics; Cell Biology GA EK5HL UT WOS:000393957400024 PM 27914169 ER PT J AU Sandoval, L Perez, D Uberuaga, BP Voter, AF AF Sandoval, Luis Perez, Danny Uberuaga, Blas P. Voter, Arthur F. TI Growth Rate Effects on the Formation of Dislocation Loops Around Deep Helium Bubbles in Tungsten SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE Helium bubbles; dislocation loop punching; parallel replica dynamics ID DYNAMICS AB The growth process of spherical helium bubbles located 6 nm below a (100) surface is studied using molecular dynamics and parallel replica dynamics simulations, over growth rates from 10(6) to 10(12) helium atoms per second. Slower growth rates lead to a release of pressure and lower helium content as compared with fast growth cases. In addition, at slower growth rates, helium bubbles are not decorated by multiple dislocation loops, as these tend to merge or emit given sufficient time. At faster rates, dislocation loops nucleate faster than they can emit, leading to a more complicated dislocation structure around the bubble. C1 [Sandoval, Luis; 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 Perez, D (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM danny_perez@lanl.gov FU U.S. Department of Energy (DOE), Office of Science, Office of Fusion Energy Sciences,; Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) Project on Plasma-Surface Interactions; DOE, Office of Basic Energy Sciences, Materials Sciences and Engineering Division; Office of Science of the DOE [DE-AC0205CH11231, DE-AC05-00OR22725]; National Nuclear Security Administration of the DOE [DE-AC52-O6NA25396] FX L. S., D. P., and B. P. U. acknowledge support by the U.S. Department of Energy (DOE), Office of Science, Office of Fusion Energy Sciences, and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) Project on Plasma-Surface Interactions. A. F. V. was supported by the DOE, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the DOE under contract DE-AC0205CH11231, and resources of the Oak Ridge Leadership Computing Facility at Oak Ridge National Laboratory, which is supported by the Office of Science of the DOE under contract DE-AC05-00OR22725. Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the DOE, under contract DE-AC52-O6NA25396. NR 17 TC 0 Z9 0 U1 2 U2 2 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD JAN PY 2017 VL 71 SI SI BP 1 EP 6 DI 10.13182/FST16-116 PG 6 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EO0LY UT WOS:000396390500002 ER PT J AU Hammond, KD Ferroni, F Wirth, BD AF Hammond, Karl D. Ferroni, Francesco Wirth, Brian D. TI Simulation of Helium Behavior Near Subsurface Prismatic Dislocation Loops in Tungsten SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE Dislocation; helium; molecular dynamics. ID LOW-ENERGY HELIUM; MOLECULAR-DYNAMICS; BUBBLE FORMATION; TRANSITION-METALS; SURFACES; CLUSTERS; IMPLANTATION; BOMBARDMENT; TEMPERATURE; DAMAGE AB We analyze the effect of subsurface prismatic dislocation loops on the surface morphology and helium clustering behavior of plasma-facing tungsten through the use of molecular dynamics simulations that are moderately large in scale, consisting of approximately 830 000 atoms, and extend to times on the order of 1 mu s. This approach eliminates some finite-size effects common in smaller simulations and reduces the flux to similar to 5.5 x 10(26) m(-2) s(-1), including ions that reflect back into the plasma-this flux is a factor of similar to 15 lower than is typically used in smaller simulations. These results indicate that prismatic loops with radii of similar to 3 nm that are centered 10 nm below the surface with Burgers vectors parallel to the surface cause helium atom clusters to accumulate at the edge of the dislocation core relatively quickly-within 100 to 150 ns of the onset of plasma exposure. Subsequent growth of these clusters, however, is relatively minimal even out to 1 mu s or more. This is partially explained by the relatively high helium implantation flux, which causes bubbles to accumulate 0 to 7 nm below the surface and block the region of the metal containing the dislocation, but this is only part of the explanation. Another effect results from the strain field around the loop itself. The compressive regions along the direction of the Burgers vector repel helium, but the tensile region initially attracts helium and traps it. However, we believe that the attractive tensile stress region is effectively shielded by the formation of helium clusters on and above it, and these bubbles subsequently experience relatively slow growth. C1 [Hammond, Karl D.] Univ Missouri, Dept Chem Engn, Columbia, MO 65211 USA. [Hammond, Karl D.] Univ Missouri, Nucl Engn Program, Columbia, MO 65211 USA. [Ferroni, Francesco] Univ Oxford, Dept Mat, Parks Rd, Oxford OX1 3PH, England. [Wirth, Brian D.] Univ Tennessee, Dept Nucl Engn, Knoxville, TN 37996 USA. [Wirth, Brian D.] Oak Ridge Natl Lab, Fus & Mat Nucl Syst Div, POB 2008,MS-6003, Oak Ridge, TN 37831 USA. RP Hammond, KD (reprint author), Univ Missouri, Dept Chem Engn, Columbia, MO 65211 USA.; Hammond, KD (reprint author), Univ Missouri, Nucl Engn Program, Columbia, MO 65211 USA. EM hammondkd@missouri.edu FU U.S. Department of Energy (DOE), Office of Science, Office of Fusion Energy Sciences; Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) Project on Plasma-Surface Interactions; Oak Ridge National Laboratory (ORNL) [4000135920]; Engineering and Physical Sciences Research Council's Centre of Doctoral Training in Fusion Energy Science and Technology; Office of Science of the DOE [DE-AC02-05CH11231]; UT-Battelle, LLC, for the DOE [DE-AC05-00OR22725] FX This material is based upon work supported by the U.S. Department of Energy (DOE), Office of Science, Office of Fusion Energy Sciences, and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) Project on Plasma-Surface Interactions as well as subcontract 4000135920 through Oak Ridge National Laboratory (ORNL). F. F. also acknowledges a travel grant from the Engineering and Physical Sciences Research Council's Centre of Doctoral Training in Fusion Energy Science and Technology. NR 59 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 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD JAN PY 2017 VL 71 SI SI BP 7 EP 21 DI 10.13182/FST16-110 PG 15 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EO0LY UT WOS:000396390500003 ER PT J AU Blondel, S Hammond, KD Hu, L Maroudas, D Wirth, BD AF Blondel, Sophie Hammond, Karl D. Hu, Lin Maroudas, Dimitrios Wirth, Brian D. TI Modeling Helium Segregation to the Surfaces of Plasma-Exposed Tungsten as a Function of Temperature and Surface Orientation SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE Helium clustering; multiscale modeling; plasma-surface interactions ID MOLECULAR-DYNAMICS; TRANSITION-METALS; SIMULATIONS; CLUSTERS; HE AB We provide a description of the dependence on surface crystallographic orientation and temperature of the segregation of helium implanted with energies consistent with low-energy plasma exposure to tungsten surfaces. Here, we describe multiscale modeling results based on a hierarchical approach to scale bridging that incorporates atomistic studies based on a reliable interatomic potential to parameterize a spatially dependent drift-diffusion-reaction cluster-dynamics code. An extensive set of molecular dynamics (MD) simulations has been performed at 933 K and/or 1200 K to determine the probabilities of desorption and modified trap mutation that occurs as small, mobile He-n ( 1 <= n <= 7) clusters diffuse from the near-surface region toward surfaces of varying crystallographic orientation due to an elastic interaction force that provides the thermodynamic driving force for surface segregation. These near-surface cluster dynamics have significant effects on the surface morphology, the near-surface defect structures, and the amount of helium retained in the material upon plasma exposure, for which we have developed an extensive MD database of cumulative evolution during high-flux helium implantation at 933 K, which we compare to our properly parameterized cluster-dynamics model. This validated model is then used to evaluate the effects of temperature on helium retention and subsurface helium clustering. C1 [Blondel, Sophie; Wirth, Brian D.] Univ Tennessee, Dept Nucl Engn, Knoxville, TN 37996 USA. [Blondel, Sophie] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Hammond, Karl D.] Univ Missouri, Dept Chem Engn, Columbia, MO 65211 USA. [Hammond, Karl D.] Univ Missouri, Nucl Engn Program, Columbia, MO 65211 USA. [Hu, Lin; Maroudas, Dimitrios] Univ Massachusetts, Dept Chem Engn, Amherst, MA 01003 USA. [Wirth, Brian D.] Oak Ridge Natl Lab, Fus & Mat Nucl Syst Div, Oak Ridge, TN 37831 USA. RP Wirth, BD (reprint author), Univ Tennessee, Dept Nucl Engn, Knoxville, TN 37996 USA.; Wirth, BD (reprint author), Oak Ridge Natl Lab, Fus & Mat Nucl Syst Div, Oak Ridge, TN 37831 USA. EM bdwirth@utk.edu FU U.S. Department of Energy, Office of Fusion Energy Sciences; Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) Project on Plasma-Surface Interactions at the University of Massachusetts, Amherst. [DE-SC0008875]; Office of Science of the U.S. Department of Energy [DE-AC02-06CH11231, DE-AC02-06CH11357] FX This work was supported by the U.S. Department of Energy, Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) Project on Plasma-Surface Interactions and involved award DE-SC0008875 at the University of Massachusetts, Amherst. Significant computing resources were used by this project at the National Energy Research Scientific Computing facility at Lawrence Berkeley National Laboratory and at the Argonne Leadership Computing Facility at Argonne National Laboratory, which are supported by the Office of Science of the U.S. Department of Energy under contracts DE-AC02-06CH11231 and DE-AC02-06CH11357, respectively. The use of the facilities of the Massachusetts Green HighPerformance Computing Center also is gratefully acknowledged. NR 38 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 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD JAN PY 2017 VL 71 SI SI BP 22 EP 35 DI 10.13182/FST16-112 PG 14 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EO0LY UT WOS:000396390500004 ER PT J AU Samolyuk, GD Osetsky, YN Stoller, RE AF Samolyuk, G. D. Osetsky, Y. N. Stoller, R. E. TI Properties of Vacancy Complexes with Hydrogen and Helium Atoms in Tungsten from First Principles SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE Binding energy; plasma-facing material; hydrogen and helium in tungsten ID BCC TRANSITION-METALS; ENERGY; IRRADIATION; HE AB Tungsten and its alloys are the primary candidate materials for plasma-facing components in fusion reactors. The material is exposed to high-energy neutrons and the high flux of helium and hydrogen atoms. In this work we have studied the properties of vacancy clusters and their interaction with H and He in W using density functional theory. Convergence of calculations with respect to modeling cell size was investigated. It is demonstrated that vacancy cluster formation energy converges with small cells with a size of 6 x 6 x 6 (432 lattice sites) enough to consider a microvoid of up to six vacancies with high accuracy. Most of the vacancy clusters containing fewer than six vacancies are unstable. Introducing He or H atoms increases their binding energy potentially making gas-filled bubbles stable. According to the results of the calculations, the H-2 molecule is unstable in clusters containing six or fewer vacancies. C1 [Samolyuk, G. D.; Osetsky, Y. N.; Stoller, R. E.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Samolyuk, GD (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM samolyukgd@ornl.gov OI Osetskiy, Yury/0000-0002-8109-0030 FU U. S. Department of Energy (DOE); Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) Project on Plasma-Surface Interactions [DE-SC0008875]; UT-Battelle,LLC; DOE, Office of Fusion Energy Sciences [DE-AC05-00OR22725]; Office of Science of the DOE [DE-AC02-05CH11231] FX The authors would like to thank A. Strange for critical reading of the manuscript. This research was sponsored by the U. S. Department of Energy (DOE), Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) Project on Plasma-Surface Interactions under award DE-SC0008875, under contract with UT-Battelle,LLC, and by the DOE, Office of Fusion Energy Sciences, under contract DE-AC05-00OR22725 with 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 DOE under contract DE-AC02-05CH11231. NR 19 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 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD JAN PY 2017 VL 71 SI SI BP 52 EP 59 DI 10.13182/FST16-118 PG 8 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EO0LY UT WOS:000396390500006 ER PT J AU Yang, ZC Blondel, S Hammond, KD Wirth, BD AF Yang, Zhangcan Blondel, Sophie Hammond, Karl D. Wirth, Brian D. TI Kinetic Monte Carlo Simulations of Helium Cluster Nucleation in Tungsten with Preexisting Vacancies SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE Helium bubble nucleation; object kinetic Monto Carlo; plasma-surface interaction ID INTERATOMIC POTENTIALS; POINT-DEFECT; TRANSITION-METALS; IRRADIATION; DIFFUSION; EVOLUTION; DYNAMICS; BINDING; MODEL; TEMPERATURE AB The object kinetic Monte Carlo code Kinetic Simulations Of Microstructure Evolution (KSOME) was used to study the subsurface helium clustering behavior in tungsten as a function of temperature, helium implantation rate, and vacancy concentration. The simulations evaluated helium implantation fluxes from 10(22) to 10(62) m (2) center dot s (1) at temperatures from 473 to 1473 K for 100-eV helium ions implanted below tungsten surfaces and for vacancy concentrations between 1 and 50 parts per million. Such vacancy concentrations far exceed thermodynamic equilibrium values but are consistent with supersaturated concentrations expected during concurrent, or preexisting, neutron irradiation. The thermodynamics and kinetic parameters to describe helium diffusion and clustering are input to KSOME based on values obtained from atomistic simulation results. These kinetic Monte Carlo results clearly delineate two different regimes of helium cluster nucleation, one dominated by helium self-trapping at high implantation rates and lower temperatures and one where helium-vacancy trapping dominates the helium cluster nucleation at lower implantation rates and higher temperatures. The transition between these regimes has been mapped as a function of implantation rate, temperature, and vacancy concentration and can provide guidance to understand the conditions under which neutron irradiation effects may contribute to subsurface gas nucleation in tungsten plasma-facing components. C1 [Yang, Zhangcan] Huazhong Univ Sci & Technol, Dept Nucl Engn & Technol, Wuhan 430074, Peoples R China. [Yang, Zhangcan; Blondel, Sophie; Wirth, Brian D.] Univ Tennessee, Dept Nucl Engn, Knoxville, TN 37996 USA. [Blondel, Sophie] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Hammond, Karl D.] Univ Missouri, Dept Chem Engn, Columbia, MO 65211 USA. [Hammond, Karl D.] Univ Missouri, Nucl Engn Program, Columbia, MO 65211 USA. [Wirth, Brian D.] Oak Ridge Natl Lab, Nucl Sci & Engn Directorate, Oak Ridge, TN 37831 USA. RP Wirth, BD (reprint author), Univ Tennessee, Dept Nucl Engn, Knoxville, TN 37996 USA.; Wirth, BD (reprint author), Oak Ridge Natl Lab, Nucl Sci & Engn Directorate, Oak Ridge, TN 37831 USA. EM bdwirth@utk.edu FU Scientific Discovery through Advanced Computing (SciDAC) Program on Plasma Surface Interactions-U.S. Department of Energy (DOE), Office of Science, Advanced Scientific Computing Research and Fusion Energy Sciences; DOE Office of Fusion Energy Sciences [DOEDE-SC0006661] FX This work was supported through the Scientific Discovery through Advanced Computing (SciDAC) Program on Plasma Surface Interactions, funded by the U.S. Department of Energy (DOE), Office of Science, Advanced Scientific Computing Research and Fusion Energy Sciences, as well as partially supported by DOE Office of Fusion Energy Sciences grant DOEDE-SC0006661. G. Nandipati from Pacific Northwest National Laboratory is gratefully acknowledged for his assistance with our use of the KSOME code. M. A. Cusentino and K. Breeding from the University of Tennessee are acknowledged for their helpful suggestions to improve the manuscript. NR 47 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 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD JAN PY 2017 VL 71 SI SI BP 60 EP 74 DI 10.13182/FST16-111 PG 15 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EO0LY UT WOS:000396390500007 ER PT J AU Blondel, S Bernholdt, DE Hammond, KD Hu, L Maroudas, D Wirth, BD AF Blondel, Sophie Bernholdt, David E. Hammond, Karl D. Hu, Lin Maroudas, Dimitrios Wirth, Brian D. TI Benchmarks and Tests of a Multidimensional Cluster Dynamics Model of Helium Implantation in Tungsten SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE Cluster dynamics simulation; grain boundaries; plasma-exposed tungsten ID MOLECULAR-DYNAMICS; TRANSITION-METALS; BUBBLE FORMATION; SIMULATION; DIFFUSION; SURFACES AB We present a hierarchical multiscale modeling study of implanted helium (He) segregation near grain boundaries (GBs) of tungsten. We extend our spatially dependent cluster dynamics model to two spatial dimensions in order to take into account the biased drift of mobile He clusters toward the GBs observed in atomic-scale simulations. We are able to reproduce the results from large-scale molecular dynamics simulations near and away from the GBs at low fluence with the extended cluster dynamics model. We suggest and verify that the sink (surface and GB) strengths are attenuated by the increasing concentration of He clusters at high fluence. This cluster dynamics model continues to set the stage for development of fully atomistically informed, coarse-grained models for computationally efficient predictions of He retention and surface morphological evolution, advancing progress toward the goal of efficient and optimal design of plasma-facing components. C1 [Blondel, Sophie; Wirth, Brian D.] Univ Tennessee, Dept Nucl Engn, Knoxville, TN 37996 USA. [Blondel, Sophie; Bernholdt, David E.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Hammond, Karl D.] Univ Missouri, Dept Chem Engn, Columbia, MO 65211 USA. [Hammond, Karl D.] Univ Missouri, Nucl Engn Program, Columbia, MO 65211 USA. [Hu, Lin; Maroudas, Dimitrios] Univ Massachusetts, Dept Chem Engn, Amherst, MA 01003 USA. [Wirth, Brian D.] Oak Ridge Natl Lab, Fus & Mat Nucl Syst Div, Oak Ridge, TN 37831 USA. RP Blondel, S (reprint author), Univ Tennessee, Dept Nucl Engn, Knoxville, TN 37996 USA.; Blondel, S (reprint author), Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. EM sblondel@utk.edu FU U.S. Department of Energy (DOE), Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) project on plasma-surface interactions [DE-SC0008875]; Office of Science of the DOE [DE-AC05-00OR22725, DE-AC02-05CH11231]; [DE-AC0206CH11357] FX This work was supported by the U.S. Department of Energy (DOE), Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) project on plasma-surface interactions under award DE-SC0008875. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the DOE under contract DE-AC05-00OR22725. The MD studies used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under contract DE-AC0206CH11357, and also 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 DOE under contract DE-AC02-05CH11231. NR 37 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 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD JAN PY 2017 VL 71 SI SI BP 84 EP 92 DI 10.13182/FST16-109 PG 9 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EO0LY UT WOS:000396390500009 ER PT J AU Canik, JM Tang, XZ AF Canik, J. M. Tang, X. -Z. TI Sensitivity of the Boundary Plasma to the Plasma-Material Interface SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE Scrape-off layer; divertor; sheath ID REFLECTION; B2-EIRENE; CODES; EDGE; ITER AB While the sensitivity of the scrape-off layer and divertor plasma to the highly uncertain cross-field transport assumptions is widely recognized, the plasma is also sensitive to the details of the plasma-material interface (PMI) models used as part of comprehensive predictive simulations. Here, these PMI sensitivities are studied by varying the relevant submodels within the SOLPS plasma transport code. Two aspects are explored: the sheath model used as a boundary condition in SOLPS, and fast particle reflection rates for ions impinging on a material surface. Both of these have been the study of recent high-fidelity simulation efforts aimed at improving the understanding and prediction of these phenomena. It is found that in both cases quantitative changes to the plasma solution result from modification of the PMI model, with a larger impact in the case of the reflection coefficient variation. This indicates the necessities to better quantify the uncertainties within the PMI models themselves and to perform thorough sensitivity analysis to propagate these throughout the boundary model; this is especially important for validation against experiment, where the error in the simulation is a critical and less-studied piece of the code-experiment comparison. C1 [Canik, J. M.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Tang, X. -Z.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Canik, JM (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM canikjm@ornl.gov FU UT-Battelle, LLC [DE-AC05-00OR22725]; DOE as part of the Scientific Discovery through Advanced Computing (SciDAC) project [DE-AC52-06NA25396] FX This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the U.S. Department of Energy (DOE). This research was supported by DOE under contracts DE-AC05-00OR22725 and DE-AC52-06NA25396 as part of the Scientific Discovery through Advanced Computing (SciDAC) project on plasma-surface interactions. Fruitful discussions with D. Green, J. Lore, and A. Lasa are gratefully acknowledged. NR 23 TC 0 Z9 0 U1 2 U2 2 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD JAN PY 2017 VL 71 SI SI BP 103 EP 109 DI 10.13182/FST16-124 PG 7 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EO0LY UT WOS:000396390500011 ER PT J AU Tang, XZ Guo, ZH AF Tang, Xian-Zhu Guo, Zehua TI Plasma Power Recycling at the Divertor Surface SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article DE Power recycling; divertor ID TOKAMAK EDGE PLASMAS; WALL AB With a divertor made of solid materials like carbon and tungsten, plasma ions are expected to be recycled at the divertor surface with a time-averaged particle recycling coefficient very close to unity in steady-state operation. This means that almost every plasma ion (hydrogen and helium) will be returned to the plasma, mostly as neutrals. The power flux deposited by the plasma on the divertor surface, on the other hand, can have varying recycling characteristics depending on the material choice of the divertor; the run-time atomic composition of the surface, which can be modified by material mix due to impurity migration in the chamber; and the surface morphology change over time. In general, a high-Z-material (such as tungsten) surface tends to reflect light ions and produce stronger power recycling, while a low-Z-material (such as carbon) surface tends to have a larger sticking coefficient for light ions and hence lower power recycling. Here, an explicit constraint on target plasma density and temperature is derived from the truncated bi-Maxwellian sheath model, in relation to the absorbed power load and power recycling coefficient at the divertor surface. It is shown that because of the surface recombination energy flux, the attached plasma has a sharper response to power recycling in comparison to a detached plasma. C1 [Tang, Xian-Zhu; Guo, Zehua] 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 FU U.S. Department of Energy Office of Science, Office of Fusion Energy Sciences; Office of Advanced Scientific Computing, under National Nuclear Security Administration of the U.S. Department of Energy by Los Alamos National Laboratory [DE-AC52-06NA25396] FX We would like to thank S. Hsu, A. Moser, A. Breisemeister, D. Thomas, H. Guo, D. Hill, M. Groth, R. Nygren, Z. Unterberg, and J. Canik for useful discussions. This work was supported by the U.S. Department of Energy Office of Science, Office of Fusion Energy Sciences and Office of Advanced Scientific Computing, under the auspices of the National Nuclear Security Administration of the U.S. Department of Energy by Los Alamos National Laboratory, operated by Los Alamos National Security LLC under contract DE-AC52-06NA25396. NR 30 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 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD JAN PY 2017 VL 71 SI SI BP 110 EP 121 DI 10.13182/FST16-119 PG 12 WC Nuclear Science & Technology SC Nuclear Science & Technology GA EO0LY UT WOS:000396390500012 ER PT J AU Jost, AB Bachan, A van de Schootbrugge, B Brown, ST DePaolo, DJ Payne, JL AF Jost, Adam B. Bachan, Aviv van de Schootbrugge, Bas Brown, Shaun T. DePaolo, Donald J. Payne, Jonathan L. TI Additive effects of acidification and mineralogy on calcium isotopes in Triassic/Jurassic boundary limestones SO GEOCHEMISTRY GEOPHYSICS GEOSYSTEMS LA English DT Article DE calcium isotopes; Triassic; Jurassic; carbon isotopes; extinction; aragonite ID ATLANTIC MAGMATIC PROVINCE; TRIASSIC-JURASSIC BOUNDARY; OCEAN ACIDIFICATION; DELTA-C-13 EXCURSION; SEAWATER CHEMISTRY; MASS EXTINCTION; FOSSIL RECORD; FRACTIONATION; CONSTRAINTS; CO2 AB The end-Triassic mass extinction coincided with a negative C-13 excursion, consistent with release of C-13-depleted CO2 from the Central Atlantic Magmatic Province. However, the amount of carbon released and its effects on ocean chemistry are poorly constrained. The coupled nature of the carbon and calcium cycles allows calcium isotopes to be used for constraining carbon cycle dynamics and vice versa. We present a high-resolution calcium isotope (Ca-44/40) record from 100 m of marine limestone spanning the Triassic/Jurassic boundary in two stratigraphic sections from northern Italy. Immediately above the extinction horizon and the associated negative excursion in C-13, Ca-44/40 decreases by approximate to 0.8 in 20 m of section and then recovers to preexcursion values. Coupled numerical models of the geological carbon and calcium cycles demonstrate that this Ca-44/40 excursion is too large to be explained by changes to seawater Ca-44/40 alone, regardless of CO2 injection volume and duration. Less than 20% of the Ca-44/40 excursion can be attributed to acidification. The remaining 80% likely reflects a higher proportion of aragonite in the original sediment, based largely on high concentrations of Sr in the samples. Our study demonstrates that coupled models of the carbon and calcium cycles have the potential to help distinguish contributions of primary seawater isotopic changes from local or diagenetic effects on the Ca-44/40 of carbonate sediments. Differentiating between these effects is critical for constraining the impact of ocean acidification during the end-Triassic mass extinction, as well as for interpreting other environmental events in the geologic past. C1 [Jost, Adam B.; Bachan, Aviv; Payne, Jonathan L.] Stanford Univ, Dept Geol Sci, Stanford, CA 94305 USA. [Jost, Adam B.] MIT, Dept Earth Atmospher & Planetary Sci, Cambridge, MA 02139 USA. [van de Schootbrugge, Bas] Univ Utrecht, Dept Earth Sci, Marine Palynol & Paleoceanog Grp, Utrecht, Netherlands. [Brown, Shaun T.; DePaolo, Donald J.] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA. [Brown, Shaun T.; DePaolo, Donald J.] Lawrence Berkeley Natl Lab, Dept Geochem, Energy Geosci Div, Berkeley, CA USA. RP Jost, AB (reprint author), Stanford Univ, Dept Geol Sci, Stanford, CA 94305 USA.; Jost, AB (reprint author), MIT, Dept Earth Atmospher & Planetary Sci, Cambridge, MA 02139 USA. EM abjost@mit.edu OI Payne, Jonathan/0000-0002-9601-3310 FU NASA [NNX09AN6767]; Geological Society of America; American Association of Petroleum Geologists; Paleontological Society; Stanford University McGee Fund; Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX Information on statistics, additional model scenarios, and diagenetic modeling of Sr and delta44/40Ca are available in the supporting information. This study was supported by NASA grant (NNX09AN6767) to J.L.P., by funding from Geological Society of America, the American Association of Petroleum Geologists, the Paleontological Society, and Stanford University McGee Fund to A.B.J., and by the Director, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, of the U.S. Department of Energy under contract DE-AC02-05CH11231 to D.J.D. The isotopes used in this research were supplied by the United States Department of Energy Office of Science by the Isotope Program in the Office of Nuclear Physics. We thank K. V. Lau, G. Li, K. Maher, T. L. Owens, and K. W. Weaver for their assistance with laboratory work, and two anonymous reviewers for their constructive feedback on this manuscript. NR 48 TC 1 Z9 1 U1 3 U2 3 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 1525-2027 J9 GEOCHEM GEOPHY GEOSY JI Geochem. Geophys. Geosyst. PD JAN PY 2017 VL 18 IS 1 BP 113 EP 124 DI 10.1002/2016GC006724 PG 12 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EM3AJ UT WOS:000395186600007 ER PT J AU Mahowald, NM Randerson, JT Lindsay, K Munoz, E Doney, SC Lawrence, P Schlunegger, S Ward, DS Lawrence, D Hoffman, FM AF Mahowald, Natalie M. Randerson, James T. Lindsay, Keith Munoz, Ernesto Doney, Scott C. Lawrence, Peter Schlunegger, Sarah Ward, Daniel S. Lawrence, David Hoffman, Forrest M. TI Interactions between land use change and carbon cycle feedbacks SO GLOBAL BIOGEOCHEMICAL CYCLES LA English DT Article DE carbon cycle; climate change; land use and land cover change; Earth system models ID COVER CHANGE; CLIMATE-CHANGE; CO2 EMISSIONS; ATMOSPHERIC CO2; GLOBAL CLIMATE; CHANGE IMPACTS; WOOD HARVEST; MODEL; ACCLIMATION; RESPIRATION AB Using the Community Earth System Model, we explore the role of human land use and land cover change (LULCC) in modifying the terrestrial carbon budget in simulations forced by Representative Concentration Pathway 8.5, extended to year 2300. Overall, conversion of land (e.g., from forest to croplands via deforestation) results in a model-estimated, cumulative carbon loss of 490PgC between 1850 and 2300, larger than the 230PgC loss of carbon caused by climate change over this same interval. The LULCC carbon loss is a combination of a direct loss at the time of conversion and an indirect loss from the reduction of potential terrestrial carbon sinks. Approximately 40% of the carbon loss associated with LULCC in the simulations arises from direct human modification of the land surface; the remaining 60% is an indirect consequence of the loss of potential natural carbon sinks. Because of the multicentury carbon cycle legacy of current land use decisions, a globally averaged amplification factor of 2.6 must be applied to 2015 land use carbon losses to adjust for indirect effects. This estimate is 30% higher when considering the carbon cycle evolution after 2100. Most of the terrestrial uptake of anthropogenic carbon in the model occurs from the influence of rising atmospheric CO2 on photosynthesis in trees, and thus, model-projected carbon feedbacks are especially sensitive to deforestation. C1 [Mahowald, Natalie M.; Schlunegger, Sarah; Ward, Daniel S.] Cornell Univ, Dept Earth & Atmospher Sci, Ithaca, NY 14850 USA. [Randerson, James T.] Univ Calif Irvine, Dept Earth Syst Sci, Irvine, CA USA. [Lindsay, Keith; Munoz, Ernesto; Lawrence, Peter; Lawrence, David] Natl Ctr Atmospher Res, Climate Dynam Div, POB 3000, Boulder, CO 80307 USA. [Doney, Scott C.] Woods Hole Oceanog Inst, Marine Chem & Geochem, Woods Hole, MA 02543 USA. [Schlunegger, Sarah; Ward, Daniel S.] Princeton Univ, Program Atmospher & Ocean Sci, Princeton, NJ 08544 USA. [Hoffman, Forrest M.] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN USA. RP Mahowald, NM (reprint author), Cornell Univ, Dept Earth & Atmospher Sci, Ithaca, NY 14850 USA. EM mahowald@cornell.edu RI Doney, Scott/F-9247-2010; Hoffman, Forrest/B-8667-2012; OI Doney, Scott/0000-0002-3683-2437; Hoffman, Forrest/0000-0001-5802-4134; Mahowald, Natalie/0000-0002-2873-997X; Lawrence, David/0000-0002-2968-3023 FU National Science Foundation [NSF AGS 1049033, CCF-1522054]; Regional and Global Climate Modeling Program of the Office of Biological and Environmental Research in the U.S. Department of Energy's Office of Science; U.S. Department of Energy, Office of Science [DE-AC05-00OR22725] FX We would like to acknowledge the support of the National Science Foundation (NSF AGS 1049033, CCF-1522054) and and the Regional and Global Climate Modeling Program of the Office of Biological and Environmental Research in the U.S. Department of Energy's Office of Science. We would like to acknowledge high-performance computing support from Yellowstone (ark:/85065/d7wd3xhc) provided by NCAR's Computational and Information Systems Laboratory, sponsored by the National Science Foundation. We would like to acknowledge the assistance of Rachel Scanza, two anonymous reviewers, and the Associate Editor in improving the manuscript. Archived information from the simulations will be made publically available at the NCAR archive and by contacting the authors (mahowald@cornell.edu). This material is based upon work supported by the U.S. Department of Energy, Office of Science, under contract number DE-AC05-00OR22725. NR 73 TC 1 Z9 1 U1 6 U2 6 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 0886-6236 EI 1944-9224 J9 GLOBAL BIOGEOCHEM CY JI Glob. Biogeochem. Cycle PD JAN PY 2017 VL 31 IS 1 BP 96 EP 113 DI 10.1002/2016GB005374 PG 18 WC Environmental Sciences; Geosciences, Multidisciplinary; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Geology; Meteorology & Atmospheric Sciences GA EM1PD UT WOS:000395088600006 ER PT J AU Ozanich, RM Colburn, HA Victry, KD Bartholomew, RA Arce, JS Heredia-Langner, A Jarman, K Kreuzer, HW Bruckner-Lea, CJ AF Ozanich, Richard M. Colburn, Heather A. Victry, Kristin D. Bartholomew, Rachel A. Arce, Jennifer S. Heredia-Langner, Alejandro Jarman, Kristin Kreuzer, Helen W. Bruckner-Lea, Cynthia J. TI EVALUATION OF PCR SYSTEMS FOR FIELD SCREENING OF BACILLUS ANTHRACIS SO HEALTH SECURITY LA English DT Article DE PCR; Anthrax; Bacillus anthracis; Ricin; First responders; Field screening ID FRANCISELLA-TULARENSIS; YERSINIA-PESTIS; ASSAYS AB There is little published data on the performance of hand-portable polymerase chain reaction (PCR) systems that can be used by first responders to determine if a suspicious powder contains a potential biothreat agent. We evaluated 5 commercially available hand-portable PCR instruments for detection of Bacillus anthracis. We used a cost-effective, statistically based test plan to evaluate systems at performance levels ranging from 0.85-0.95 lower confidence bound (LCB) of the probability of detection ( POD) at confidence levels of 80% to 95%. We assessed specificity using purified genomic DNA from 13 B. anthracis strains and 18 Bacillus near neighbors, potential interference with 22 suspicious powders that are commonly encountered in the field by first responders during suspected biothreat incidents, and the potential for PCR inhibition when B. anthracis spores were spiked into these powders. Our results indicate that 3 of the 5 systems achieved 0.95 LCB of the probability of detection with 95% confidence levels at test concentrations of 2,000 genome equivalents/mL (GE/mL), which is comparable to 2,000 spores/mL. This is more than sufficient sensitivity for screening visible suspicious powders. These systems exhibited no false-positive results or PCR inhibition with common suspicious powders and reliably detected B. anthracis spores spiked into these powders, though some issues with assay controls were observed. Our testing approach enables efficient performance testing using a statistically rigorous and cost-effective test plan to generate performance data that allow users to make informed decisions regarding the purchase and use of field biodetection equipment. C1 [Ozanich, Richard M.; Victry, Kristin D.; Bartholomew, Rachel A.; Arce, Jennifer S.; Kreuzer, Helen W.; Bruckner-Lea, Cynthia J.] Pacific Northwest Natl Lab, Signature Sci & Technol Div, 902 Battelle Blvd,POB 999,MSIN P7-50, Richland, WA 99354 USA. [Colburn, Heather A.] Pacific Northwest Natl Lab, Div Nucl Sci, Richland, WA USA. [Heredia-Langner, Alejandro; Jarman, Kristin] Pacific Northwest Natl Lab, Stat Analyt Div, Richland, WA USA. RP Bruckner-Lea, CJ (reprint author), Pacific Northwest Natl Lab, Signature Sci & Technol Div, 902 Battelle Blvd,POB 999,MSIN P7-50, Richland, WA 99354 USA. EM cindy.bruckner-lea@pnnl.gov FU Department of Homeland Security, Science and Technology Directorate [HSHQDC-08-X00843/6, HSHQPM-12-X-00169/6]; US Department of Energy [DE-AC06-76RLO] FX We acknowledge Dr. Karen Hill from Los Alamos National Laboratory for providing stocks of exclusivity strain organisms that were not available through CRP/BEI or ATCC. We thank Kimberly Weber, Andrew Phipps, Bobbi Horne, Rebecca Limmer, and Jan Nevy from the Battelle Memorial Institute for their assistance in performing the tests using B. anthracis Ames spores. We also thank Cheryl Baird for technical reviews and Hayley Cardamone for conducting powder sampling measurements when they were at Pacific Northwest National Laboratory (PNNL). The Department of Homeland Security, Science and Technology Directorate, provided funding for this research through contracts HSHQDC-08-X00843/6 and HSHQPM-12-X-00169/6 to PNNL. PNNL is operated by Battelle Memorial Institute for the US Department of Energy under contract DE-AC06-76RLO. This evaluation does not indicate an endorsement or adoption of any of the technologies by PNNL or the US Department of Homeland Security. The authors declare no conflicts of interest related to this work. NR 22 TC 0 Z9 0 U1 1 U2 1 PU MARY ANN LIEBERT, INC PI NEW ROCHELLE PA 140 HUGUENOT STREET, 3RD FL, NEW ROCHELLE, NY 10801 USA SN 2326-5094 EI 2326-5108 J9 HEALTH SECUR JI Health Secur. PD JAN-FEB PY 2017 VL 15 IS 1 BP 70 EP 80 DI 10.1089/hs.2016.0043 PG 11 WC Public, Environmental & Occupational Health SC Public, Environmental & Occupational Health GA EL0ZA UT WOS:000394349100017 PM 28192050 ER PT J AU Bartholomew, RA Ozanich, RM Arce, JS Engelmann, HE Heredia-Langner, A Hofstad, BA Hutchison, JR Jarman, K Melville, AM Victry, KD Bruckner-Lea, CJ AF Bartholomew, Rachel A. Ozanich, Richard M. Arce, Jennifer S. Engelmann, Heather E. Heredia-Langner, Alejandro Hofstad, Beth A. Hutchison, Janine R. Jarman, Kristin Melville, Angela M. Victry, Kristin D. Bruckner-Lea, Cynthia J. TI EVALUATION OF IMMUNOASSAYS AND GENERAL BIOLOGICAL INDICATOR TESTS FOR FIELD SCREENING OF BACILLUS ANTHRACIS AND RICIN SO HEALTH SECURITY LA English DT Article DE First responders; Anthrax; Ricin; Field screening; Biosensors ID ASSAYS; SPORES AB There is little published data on the performance of biological indicator tests and immunoassays that could be used by first responders to determine if a suspicious powder contains a potential biothreat agent. We evaluated a range of biological indicator tests, including 3 protein tests, 2 ATP tests, 1 DNA test, and 1 FTIR spectroscopy instrument for their ability to screen suspicious powders for Bacillus anthracis (B. anthracis) spores and ricin. We also evaluated 12 immunoassays (mostly lateral flow immunoassays) for their ability to screen for B. anthracis and ricin. We used a cost-effective, statistically based test plan that allows instruments to be evaluated at performance levels ranging from 0.85 to 0.95 lower confidence bound of the probability of detection at confidence levels of 80% to 95%. We also assessed interference with 22 common suspicious powders encountered in the field. The detection reproducibility for the biological indicators was evaluated at 10(8) B. anthracis spores and 62.5 mu g ricin, and the immunoassay detection reproducibility was evaluated at 10(7) spores/mL ( B. anthracis) and 0.1 mu g/mL ( ricin). Seven out of 12 immunoassays met our most stringent criteria for B. anthracis detection, while 9 out of 12 met our most stringent test criteria for ricin detection. Most of the immunoassays also detected ricin in 3 different crude castor seed preparations. Our testing results varied across products and sample preparations, indicating the importance of reviewing performance data for specific instruments and sample types of interest for the application in order to make informed decisions regarding the selection of biodetection equipment for field use. C1 [Bartholomew, Rachel A.; Ozanich, Richard M.; Arce, Jennifer S.; Hutchison, Janine R.; Melville, Angela M.; Victry, Kristin D.; Bruckner-Lea, Cynthia J.] Pacific Northwest Natl Lab, Signature Sci & Technol Div, 902 Battelle Blvd,POB 999,MSIN P7-50, Richland, WA 99354 USA. [Engelmann, Heather E.] Pacific Northwest Natl Lab, Worker Safety & Hlth Div, Richland, WA USA. [Heredia-Langner, Alejandro; Jarman, Kristin] Pacific Northwest Natl Lab, Computat & Stat Analyt Div, Richland, WA USA. [Hofstad, Beth A.] Pacific Northwest Natl Lab, Energy Proc & Mat Div, Richland, WA USA. RP Bruckner-Lea, CJ (reprint author), Pacific Northwest Natl Lab, Signature Sci & Technol Div, 902 Battelle Blvd,POB 999,MSIN P7-50, Richland, WA 99354 USA. EM cindy.bruckner-lea@pnnl.gov FU Department of Homeland Security, Science and Technology Directorate [HSHQDC-08-X00843/6, HSHQPM-12-X-00169/6]; US Department of Energy [DE-AC06-76RLO] FX The Department of Homeland Security, Science and Technology Directorate, provided funding for this research through contracts HSHQDC-08-X00843/6 and HSHQPM-12-X-00169/6 to Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle Memorial Institute for the US Department of Energy under contract DE-AC06-76RLO. This evaluation does not indicate an endorsement or adoption of any of the technologies by PNNL or the US Department of Homeland Security. The authors declare no conflicts of interest related to this work. NR 23 TC 0 Z9 0 U1 1 U2 1 PU MARY ANN LIEBERT, INC PI NEW ROCHELLE PA 140 HUGUENOT STREET, 3RD FL, NEW ROCHELLE, NY 10801 USA SN 2326-5094 EI 2326-5108 J9 HEALTH SECUR JI Health Secur. PD JAN-FEB PY 2017 VL 15 IS 1 BP 81 EP 96 DI 10.1089/hs.2016.0044 PG 16 WC Public, Environmental & Occupational Health SC Public, Environmental & Occupational Health GA EL0ZA UT WOS:000394349100018 PM 28192054 ER PT J AU Yang, F Zhang, LY Zhu, RY Kapustinsky, J Nelson, R Wang, ZH AF Yang, Fan Zhang, Liyuan Zhu, Ren-Yuan Kapustinsky, Jon Nelson, Ron Wang, Zhehui TI Proton-Induced Radiation Damage in Fast Crystal Scintillators SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article DE Crystals; LYSO; protons; radiation damage; scintillators ID PBWO4 CALORIMETER CRYSTALS; HIGH-ENERGY PROTON; IRRADIATION; LSO; LHC; CMS AB This paper reports proton-induced radiation damage in fast crystal scintillators. Large size LYSO and CeF3 crystals of 20 and 15 cm long were irradiated by 800 MeV protons at Los Alamos up to 3.3x10(14) p/cm(2) with degradation and recovery of their longitudinal transmittance measured in situ. LYSO plates of 14 x 14 x 1.5 mm(3) were irradiated by 67 MeV protons at UC Davis up to 9.5 x 10(13) p/cm(2), and by 24 GeV protons at CERN up to 6.9 x 10(15) p/cm(2). The results show an excellent radiation hardness of LYSO crystals against charged hadrons. C1 [Yang, Fan; Zhang, Liyuan; Zhu, Ren-Yuan] CALTECH, Pasadena, CA 91125 USA. [Kapustinsky, Jon; Nelson, Ron; Wang, Zhehui] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Wang, ZH (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM zhu@hep.caltech.edu FU U.S. Department of Energy [DE-SC0011925, DE-AC52-06NA25396] FX This work was supported in part by the U.S. Department of Energy Grants DE-SC0011925 and DE-AC52-06NA25396. NR 22 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9499 EI 1558-1578 J9 IEEE T NUCL SCI JI IEEE Trans. Nucl. Sci. PD JAN PY 2017 VL 64 IS 1 BP 665 EP 672 DI 10.1109/TNS.2016.2633427 PN 2 PG 8 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA EO6PD UT WOS:000396814100005 ER PT J AU Hasim, S Allison, DP Retterer, ST Hopke, A Wheeler, RT Doktycz, MJ Reynolds, TB AF Hasim, Sahar Allison, David P. Retterer, Scott T. Hopke, Alex Wheeler, Robert T. Doktycz, Mitchel J. Reynolds, Todd B. TI beta-(1,3)-Glucan Unmasking in Some Candida albicans Mutants Correlates with Increases in Cell Wall Surface Roughness and Decreases in Cell Wall Elasticity SO INFECTION AND IMMUNITY LA English DT Article DE beta-(1,3)-glucan; adhesion force mapping; Candida albicans; Dectin-1; Young's modulus; atomic force microscopy; caspofungin; elasticity; gelatin immobilization; macrophages; indentation force mapping ID ATOMIC-FORCE MICROSCOPY; ANTIFUNGAL DRUG-RESISTANCE; BLOOD-STREAM INFECTIONS; ESCHERICHIA-COLI; MOLECULAR-ORGANIZATION; RECOGNITION EVENTS; MICROBIAL-CELLS; YEAST-CELLS; AFM; GENE AB Candida albicans is among the most common human fungal pathogens, causing a broad range of infections, including life-threatening systemic infections. The cell wall of C. albicans is the interface between the fungus and the innate immune system. The cell wall is composed of an outer layer enriched in mannosylated glycoproteins (mannan) and an inner layer enriched in beta-(1,3)-glucan and chitin. Detection of C. albicans by Dectin-1, a C-type signaling lectin specific for beta-(1,3)-glucan, is important for the innate immune system to recognize systemic fungal infections. Increased exposure of beta-(1,3)-glucan to the immune system occurs when the mannan layer is altered or removed in a process called unmasking. Nanoscale changes to the cell wall during unmasking were explored in live cells with atomic force microscopy (AFM). Two mutants, the cho1 Delta/Delta and kre5 Delta/Delta mutants, were selected as representatives that exhibit modest and strong unmasking, respectively. Comparisons of the cho1 Delta/Delta and kre5 Delta/Delta mutants to the wild type reveal morphological changes in their cell walls that correlate with decreases in cell wall elasticity. In addition, AFM tips functionalized with Dectin-1 revealed that the forces of binding of Dectin-1 to all of the strains were similar, but the frequency of binding was highest for the kre5 Delta/Delta mutant, decreased for the cho1 Delta/Delta mutant, and rare for the wild type. These data show that nanoscale changes in surface topology are correlated with increased Dectin-1 adhesion and decreased cell wall elasticity. AFM, using tips functionalized with immunologically relevant molecules, can map epitopes of the cell wall and increase our understanding of pathogen recognition by the immune system. C1 [Hasim, Sahar; Reynolds, Todd B.] Univ Tennessee, Dept Microbiol, Knoxville, TN 37996 USA. [Allison, David P.; Retterer, Scott T.; Doktycz, Mitchel J.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN USA. [Allison, David P.] Univ Tennessee, Dept Biochem & Cellular & Mol Biol, Knoxville, TN USA. [Retterer, Scott T.; Doktycz, Mitchel J.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN USA. [Hopke, Alex; Wheeler, Robert T.] Univ Maine, Dept Mol & Biomed Sci, Orono, ME USA. RP Reynolds, TB (reprint author), Univ Tennessee, Dept Microbiol, Knoxville, TN 37996 USA. EM treynol6@utk.edu FU U.S. DOE Office of Biological and Environmental Research Genomic Science Program under the Plant-Microbe Interfaces Scientific Focus Area at Oak Ridge National Laboratory; U.S. Department of Energy [DEAC0500OR22725]; University of Tennessee-Oak Ridge National Laboratory (UT-ORNL) Joint Institute for Biological Sciences; NIAID [NIH-1 R01AL105690] FX D.P.A., S.T.R., and M.J.D. acknowledge support from the U.S. DOE Office of Biological and Environmental Research Genomic Science Program under the Plant-Microbe Interfaces Scientific Focus Area at Oak Ridge National Laboratory. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the U.S. Department of Energy under contract no. DEAC0500OR22725. We gratefully acknowledge the support of the University of Tennessee-Oak Ridge National Laboratory (UT-ORNL) Joint Institute for Biological Sciences for this project. T.B.R. gratefully acknowledges support from NIAID (NIH-1 R01AL105690). NR 60 TC 0 Z9 0 U1 2 U2 2 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0019-9567 EI 1098-5522 J9 INFECT IMMUN JI Infect. Immun. PD JAN PY 2017 VL 85 IS 1 DI 10.1128/IAI.00601-16 PG 13 WC Immunology; Infectious Diseases SC Immunology; Infectious Diseases GA EL4RD UT WOS:000394607700008 ER PT J AU Park, J Tak, T Kim, TK Choe, J Jeong, Y Zhang, P Lee, D AF Park, Jinsu Tak, Taewoo Kim, T. K. Choe, Jiwon Jeong, Yongjin Zhang, Peng Lee, Deokjung TI Design study of long-life small modular sodium-cooled fast reactor SO INTERNATIONAL JOURNAL OF ENERGY RESEARCH LA English DT Article DE long-life; small modular; sodium-cooled fast reactor; breed-and-burn; core design AB This paper presents a new design for a small modular sodium-cooled fast reactor core with an optimized lifetime and reactivity swing through the analysis of various breed-and-burn strategies and its neutronic analyses in terms of active core movements, isotopic mass balance, kinetic parameters, and inherent safety. The new core design aims at a power level of 260MW with a long lifetime of 30 years without refueling and a reactivity swing smaller than 1000 pcm. Starting from five initial candidate cores with various breed-and-burn strategies, an optimum core was selected from a combination of the two candidates that shows a proper breeding behavior with the optimized uranium enrichment in the low-enriched uranium region and the optimized size of the blanket region. The depletion analysis of the new core provides various reactor design parameters such as the core multiplication factor, breeding ratio, heavy metal mass change, power distribution, and summary of neutron balance. In addition, the perturbation analysis provides the reactor kinetic parameters and reactivity feedback coefficients for the inherent safety analysis of the core. The integral reactivity parameters of the quasi-static reactivity balance analysis demonstrate that the new core is inherently safe in cases of unprotected loss of flow, unprotected loss of heat sink, and unprotected transient over power. Copyright (C) 2016 John Wiley & Sons, Ltd. C1 [Park, Jinsu; Tak, Taewoo; Choe, Jiwon; Jeong, Yongjin; Zhang, Peng; Lee, Deokjung] Ulsan Natl Inst Sci & Technol, UNIST Gil 50, Ulsan 689798, South Korea. [Kim, T. K.] Argonne Natl Lab, 9700 South Cass Ave, Argonne, IL 60564 USA. RP Lee, D (reprint author), Ulsan Natl Inst Sci & Technol, Sch Mech & Nucl Engn, UNIST Gil 50, Ulsan 689798, South Korea. EM deokjung@unist.ac.kr OI Tak, Taewoo/0000-0002-3230-8080 FU National Research Foundation of Korea (NRF) grant - Korea government (MSIP) [NRF-2013M2A8A2078243] FX This work was supported by National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIP) (no. NRF-2013M2A8A2078243). NR 30 TC 0 Z9 0 U1 2 U2 2 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0363-907X EI 1099-114X J9 INT J ENERG RES JI Int. J. Energy Res. PD JAN PY 2017 VL 41 IS 1 BP 139 EP 148 DI 10.1002/er.3609 PG 10 WC Energy & Fuels; Nuclear Science & Technology SC Energy & Fuels; Nuclear Science & Technology GA EL7ET UT WOS:000394784600011 ER PT J AU Riska, DO Schiavilla, R AF Riska, D. O. Schiavilla, R. TI Chiral electroweak currents in nuclei SO INTERNATIONAL JOURNAL OF MODERN PHYSICS E-NUCLEAR PHYSICS LA English DT Article DE Nuclear currents ID MESON-EXCHANGE CURRENTS; EFFECTIVE-FIELD THEORY; CHARGE FORM-FACTORS; TRITON BETA-DECAY; CROSS-SECTION; INDEPENDENCE BREAKING; DEUTERON SCATTERING; PERTURBATION-THEORY; PARITY VIOLATION; NEUTRON-CAPTURE AB The development of the chiral dynamics based description of nuclear electroweak currents is reviewed. Gerald E. (Gerry) Brown's role in basing theoretical nuclear physics on chiral Lagrangians is emphasized. Illustrative examples of the successful description of electroweak observables of light nuclei obtained from chiral effective field theory are presented. C1 [Riska, D. O.] Finnish Soc Sci & Letters, Helsinki, Finland. [Riska, D. O.] Cyprus Inst, Nicosia, Cyprus. [Schiavilla, R.] Ctr Theory, Jefferson Lab, Newport News, VA USA. [Schiavilla, R.] Old Dominion Univ, Dept Phys, Norfolk, VA USA. RP Riska, DO (reprint author), Finnish Soc Sci & Letters, Helsinki, Finland.; Riska, DO (reprint author), Cyprus Inst, Nicosia, Cyprus. EM riska@scientiarum.fi; schiavilla@jlab.org FU U.S. Department of Energy [DE-AC05-06OR23177] FX We wish to thank our collaborators A. Baroni, J. Carlson, L. Girlanda, A. Kievsky, L. E. Marcucci, S. Pastore, M. Piarulli, S. C. Pieper, M. Viviani and R. B. Wiringa for their many contributions to the work presented here. The support of the U.S. Department of Energy under contract DE-AC05-06OR23177 is also gratefully acknowledged. NR 118 TC 0 Z9 0 U1 1 U2 1 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA 5 TOH TUCK LINK, SINGAPORE 596224, SINGAPORE SN 0218-3013 EI 1793-6608 J9 INT J MOD PHYS E JI Int. J. Mod. Phys. E-Nucl. Phys. PD JAN-FEB PY 2017 VL 26 IS 1-2 AR 1740022 DI 10.1142/S0218301317400225 PG 29 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EM1XO UT WOS:000395110800025 ER PT J AU Strottman, DD AF Strottman, D. D. TI Validity of SU(3) in the 0p1f shell SO INTERNATIONAL JOURNAL OF MODERN PHYSICS E-NUCLEAR PHYSICS LA English DT Article DE Nuclear shell model; SU(3) and SU(4) symmetries; 1p0f shells ID LOW-LYING STATES; WIGNER COEFFICIENTS; FRACTIONAL PARENTAGE; RACAH COEFFICIENTS; PARITY STATES; 2S-1D SHELL; MODEL; NUCLEI; MG-24; SU3 AB Complexities of using an SU(4) and SU(3) basis in the 1p0f shell are discussed. SU(3) representations are detailed for 2-5 particles. Earlier calculations by McGrory are discussed with the view of using the SU(3) model to describe multi-particle multi-hole states. C1 [Strottman, D. D.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM USA. [Strottman, D. D.] Goethe Univ Frankfurt, FIAS, Frankfurt, Germany. RP Strottman, DD (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM USA. NR 53 TC 0 Z9 0 U1 0 U2 0 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA 5 TOH TUCK LINK, SINGAPORE 596224, SINGAPORE SN 0218-3013 EI 1793-6608 J9 INT J MOD PHYS E JI Int. J. Mod. Phys. E-Nucl. Phys. PD JAN-FEB PY 2017 VL 26 IS 1-2 AR 1740026 DI 10.1142/S0218301317400262 PG 8 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EM1XO UT WOS:000395110800030 ER PT J AU Tanizaki, Y Hatsuda, T AF Tanizaki, Yuya Hatsuda, Tetsuo TI Multi-regulator functional renormalization group for many-fermion systems SO INTERNATIONAL JOURNAL OF MODERN PHYSICS E-NUCLEAR PHYSICS LA English DT Article DE Fermionic functional renormalization group; BCS-BEC crossover ID PERTURBATION-THEORY; SUPERCONDUCTIVITY; GAS AB We propose a method of multi-regulator functional renormalization group (MR-FRG) which is a novel formulation of functional renormalization group with multiple infrared (IR) regulators. It is applied to a two-component fermionic system with an attractive contact interaction to study crossover phenomena between the Bardeen-Cooper-Schrieffer (BCS) phase and the Bose-Einstein condensation (BEC) phase. To control both the fermionic one-particle excitations and the bosonic collective excitations, IR regulators are introduced, one for the fermionic two-point function and another for the four-fermion vertex. It is shown that the Nozieres-Schmitt-Rink (NSR) theory, which is successful to capture qualitative features of the BCS-BEC crossover, can be derived from MR-FRG. Some aspects of MR-FRG to go beyond the NSR theory are also discussed. C1 [Tanizaki, Yuya] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. [Hatsuda, Tetsuo] RIKEN, iTHES Res Grp, Wako, Saitama 3510198, Japan. [Hatsuda, Tetsuo] RIKEN, Nishina Ctr, Wako, Saitama 3510198, Japan. RP Tanizaki, Y (reprint author), Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. EM yuya.tanizaki@riken.jp; thatsuda@riken.jp FU RIKEN iTHES project; Program for Leading Graduate Schools, MEXT, Japan; National Science Foundation [PHY-1066293]; JSPS Research Fellowships for Young Scientists FX The authors are grateful for useful comments by Gergely Fejos. T. H. thanks late Gerry Brown for his stimulating discussions on various aspects of quantum many-body problems in nuclear, hadron, and particle physics. Y. T. was supported by JSPS Research Fellowships for Young Scientists. This work was partially supported by RIKEN iTHES project and by the Program for Leading Graduate Schools, MEXT, Japan. This work was completed at the Aspen Center for Physics, which is supported by National Science Foundation Grant PHY-1066293. NR 24 TC 0 Z9 0 U1 0 U2 0 PU WORLD SCIENTIFIC PUBL CO PTE LTD PI SINGAPORE PA 5 TOH TUCK LINK, SINGAPORE 596224, SINGAPORE SN 0218-3013 EI 1793-6608 J9 INT J MOD PHYS E JI Int. J. Mod. Phys. E-Nucl. Phys. PD JAN-FEB PY 2017 VL 26 IS 1-2 AR 1740027 DI 10.1142/S0218301317400274 PG 16 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA EM1XO UT WOS:000395110800031 ER PT J AU Maqbool, MS Hoxley, D Phillips, NW Coughlan, HD Darmanin, C Johnson, BC Harder, R Clark, JN Balaur, E Abbey, B AF Maqbool, Muhammad Salman Hoxley, David Phillips, Nicholas W. Coughlan, Hannah D. Darmanin, Connie Johnson, Brett C. Harder, Ross Clark, Jesse N. Balaur, Eugeniu Abbey, Brian TI Nanoscale mapping of the three-dimensional deformation field within commercial nanodiamonds SO INTERNATIONAL JOURNAL OF NANOTECHNOLOGY LA English DT Article DE nanodiamonds; fluorescence; cellular tracking; 3D strain mapping; Bragg coherent diffractive imaging; BCDI; biomarkers ID FLUORESCENT NANODIAMONDS; DIFFRACTION; STRAIN; NITROGEN; DEFECTS; PARTICLES AB The unique properties of nanodiamonds make them suitable for use in a wide range of applications, including as biomarkers for cellular tracking in vivo at the molecular level. The sustained fluorescence of nanodiamonds containing nitrogen-vacancy (N-V) centres is related to their internal structure and strain state. Theoretical studies predict that the location of the N-V centre and the nanodiamonds' residual elastic strain state have a major influence on their photoluminescence properties. However, to date there have been no direct measurements made of their spatially resolved deformation fields owing to the challenges that such measurements present. Here we apply the recently developed technique of Bragg coherent diffractive imaging (BCDI) to map the three-dimensional deformation field within a single nanodiamond of approximately 0.5 mu m diameter. The results indicate that there are high levels of residual elastic strain present in the nanodiamond which could have a critical influence on its optical and electronic properties. C1 [Maqbool, Muhammad Salman; Phillips, Nicholas W.; Coughlan, Hannah D.; Darmanin, Connie; Balaur, Eugeniu; Abbey, Brian] La Trobe Univ, La Trobe Inst Mol Sci, Dept Chem & Phys, ARC Ctr Excellence Adv Mol Imaging, Bundoora, Vic 3086, Australia. [Hoxley, David] La Trobe Univ, La Trobe Inst Mol Sci, Dept Chem & Phys, Bundoora, Vic 3086, Australia. [Johnson, Brett C.] Univ Melbourne, Sch Phys, ARC Ctr Excellence Quantum Comp & Commun Technol, Melbourne, Vic 3010, Australia. [Harder, Ross] Argonne Natl Lab, Adv Photon Source, 9700 S Cass Ave, Argonne, IL 60439 USA. [Clark, Jesse N.] SLAC Natl Accelerator Lab, Stanford PULSE Inst, Menlo Pk, CA 94205 USA. [Clark, Jesse N.] Deutsch Elektronensynchrotron, Ctr Free Electron Laser Sci, D-22607 Hamburg, Germany. [Abbey, Brian] Victorian Node Australian Natl Fabricat Facil, Melbourne Ctr Nanofabricat, Victoria 3086, Australia. RP Abbey, B (reprint author), La Trobe Univ, La Trobe Inst Mol Sci, Dept Chem & Phys, ARC Ctr Excellence Adv Mol Imaging, Bundoora, Vic 3086, Australia.; Abbey, B (reprint author), Victorian Node Australian Natl Fabricat Facil, Melbourne Ctr Nanofabricat, Victoria 3086, Australia. EM S.Maqbool@latrobe.edu.au; D.Hoxley@latrobe.edu.au; Nicholas.Phillips@latrobe.edu.au; hdcoughlan@students.latrobe.edu.au; C.Darmanin@latrobe.edu.au; johnsonb@unimelb.edu.au; rharder@aps.anl.gov; jessenclark@gmail.com; E.Balaur@latrobe.edu.au; B.Abbey@latrobe.edu.au FU Australian Research Council Centre of Excellence in Advanced Molecular Imaging [CE140100011]; Argonne National Laboratory [DE-AC02-06CH11357]; Australian Government; Volkswagen Foundation FX This work was performed in part at the Melbourne Centre for Nanofabrication (MCN) in the Victorian Node of the Australian National Fabrication Facility (ANFF). This work was supported by the Australian Research Council Centre of Excellence in Advanced Molecular Imaging (CE140100011). 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. We also acknowledge travel funding provided by the International Synchrotron Access Program (ISAP) managed by the Australian Synchrotron and funded by the Australian Government. Jesse N. Clark gratefully acknowledges financial support from the Volkswagen Foundation. NR 32 TC 0 Z9 0 U1 2 U2 2 PU INDERSCIENCE ENTERPRISES LTD PI GENEVA PA WORLD TRADE CENTER BLDG, 29 ROUTE DE PRE-BOIS, CASE POSTALE 856, CH-1215 GENEVA, SWITZERLAND SN 1475-7435 EI 1741-8151 J9 INT J NANOTECHNOL JI Int. J. Nanotechnol. PY 2017 VL 14 IS 1-6 SI SI BP 251 EP 264 DI 10.1504/IJNT.2017.082471 PG 14 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EO1ZB UT WOS:000396495300024 ER PT J AU Smith, AMS Talhelm, AF Johnson, DM Sparks, AM Kolden, CA Yedinak, KM Apostol, KG Tinkham, WT Abatzoglou, JT Lutz, JA Davis, AS Pregitzer, KS Adams, HD Kremens, RL AF Smith, Alistair M. S. Talhelm, Alan F. Johnson, Daniel M. Sparks, Aaron M. Kolden, Crystal A. Yedinak, Kara M. Apostol, Kent G. Tinkham, Wade T. Abatzoglou, John T. Lutz, James A. Davis, Anthony S. Pregitzer, Kurt S. Adams, Henry D. Kremens, Robert L. TI Effects of fire radiative energy density dose on Pinus contorta and Larix occidentalis seedling physiology and mortality SO INTERNATIONAL JOURNAL OF WILDLAND FIRE LA English DT Article DE carbon; FRED; intensity; photosynthesis; recovery; severity ID YOSEMITE-NATIONAL-PARK; PONDEROSA PINE; PRESCRIBED FIRE; CLIMATE-CHANGE; UNITED-STATES; POSTFIRE MORTALITY; PACIFIC-NORTHWEST; QUERCUS SEEDLINGS; FUEL CONSUMPTION; GAS-EXCHANGE AB Climate change is projected to exacerbate the intensity of heat waves and drought, leading to a greater incidence of large and high-intensity wildfires in forested ecosystems. Predicting responses of seedlings to such fires requires a process-based understanding of how the energy released during fires affects plant physiology and mortality. Understanding what fire `doses' cause seedling mortality is important for maintaining grasslands or promoting establishment of desirable plant species. We conducted controlled laboratory combustion experiments on replicates of well-watered nursery-grown seedlings. We evaluated the growth, mortality and physiological response of Larix occidentalis and Pinus contorta seedlings to increasing fire radiative energy density (FRED) doses created using natural fuels with known combustion properties. We observed a general decline in the size and physiological performance of both species that scaled with increasing FRED dose, including decreases in leaf-level photosynthesis, seedling leaf area and diameter at root collar. Greater FRED dose increased the recovery time of chlorophyll fluorescence in the remaining needles. This study provides preliminary data on what level of FRED causes mortality in these two species, which can aid land managers in identifying strategies to maintain (or eliminate) woody seedlings of interest. C1 [Smith, Alistair M. S.; Talhelm, Alan F.; Johnson, Daniel M.; Sparks, Aaron M.; Kolden, Crystal A.; Yedinak, Kara M.; Davis, Anthony S.; Pregitzer, Kurt S.] Univ Idaho, Coll Nat Resources, Moscow, ID 83844 USA. [Talhelm, Alan F.] US EPA, Oak Ridge Inst Sci Educ, Natl Ctr Environm Assessment, Res Triangle Pk, NC USA. [Apostol, Kent G.] Univ Arizona, Coll Agr & Life Sci, Payson, AZ 85541 USA. [Tinkham, Wade T.] Colorado State Univ, Warner Coll Nat Resources, Ft Collins, CO 80523 USA. [Abatzoglou, John T.] Univ Idaho, Coll Sci, Moscow, ID 83844 USA. [Lutz, James A.] Utah State Univ, Wildland Resources, Logan, UT 84322 USA. [Adams, Henry D.] Oklahoma State Univ, Dept Bot, 104 Life Sci Bldg East, Stillwater, OK 74078 USA. [Kremens, Robert L.] Rochester Inst Technol, Carlson Ctr Imaging Sci, New York, NY 14623 USA. RP Smith, AMS (reprint author), Univ Idaho, Coll Nat Resources, Moscow, ID 83844 USA. EM alistair@uidaho.edu FU National Science Foundation [1520873, IIA-1301792, IOS-1146751]; National Aeronautics and Space Administration (NASA) [NNX11AO24G]; Idaho Space Grant Consortium FX Smith, Talhelm, Johnson and Sparks contributed equally to this paper. Smith, Sparks, Kolden, Abatzoglou and Yedinak were funded by the National Science Foundation under award 1520873. Smith was partially funded by the National Aeronautics and Space Administration (NASA) under award NNX11AO24G and the National Science Foundation under award IIA-1301792. Alan Talhelm and Kurt Pregitzer were partially supported by the National Science Foundation under award DEB-1251441. Daniel Johnson was partially supported by an award from the National Science Foundation under award IOS-1146751. Sparks was additionally funded through the Idaho Space Grant Consortium. The views expressed in this paper are those of the authors and do not necessarily represent the views or policies of the USA Environmental Protection Agency. NR 90 TC 1 Z9 1 U1 2 U2 2 PU CSIRO PUBLISHING PI CLAYTON PA UNIPARK, BLDG 1, LEVEL 1, 195 WELLINGTON RD, LOCKED BAG 10, CLAYTON, VIC 3168, AUSTRALIA SN 1049-8001 EI 1448-5516 J9 INT J WILDLAND FIRE JI Int. J. Wildland Fire PY 2017 VL 26 IS 1 BP 82 EP 94 DI 10.1071/WF16077 PG 13 WC Forestry SC Forestry GA EK8EG UT WOS:000394156100008 ER PT J AU Sparks, AM Smith, AMS Talhelm, AF Kolden, CA Yedinak, KM Johnson, DM AF Sparks, Aaron M. Smith, Alistair M. S. Talhelm, Alan F. Kolden, Crystal A. Yedinak, Kara M. Johnson, Daniel M. TI Impacts of fire radiative flux on mature Pinus ponderosa growth and vulnerability to secondary mortality agents SO INTERNATIONAL JOURNAL OF WILDLAND FIRE LA English DT Article DE conifers; fire behaviour; fire severity; post-fire impacts. ID POSTFIRE TREE MORTALITY; BARK BEETLES; PRESCRIBED-FIRE; RESTORATION TREATMENTS; MODIS OBSERVATIONS; FUEL CONSUMPTION; WESTERN MONTANA; ENERGY DENSITY; FOREST-FIRES; SEVERITY AB Recent studies have highlighted the potential of linking fire behaviour to plant ecophysiology as an improved route to characterising severity, but research to date has been limited to laboratory-scale investigations. Fine-scale fire behaviour during prescribed fires has been identified as a strong predictor of post-fire tree recovery and growth, but most studies report these metrics averaged over the entire fire. Previous research has found inconsistent effects of low-intensity fire on mature Pinus ponderosa growth. In this study, fire behaviour was quantified at the tree scale and compared with post-fire radial growth and axial resin duct defences. Results show a clear dose-response relationship between peak fire radiative power per unit area (Wm(-2)) and post-fire Pinus ponderosa radial growth. Unlike in previous laboratory research on seedlings, there was no dose-response relationship observed between fire radiative energy per unit area ( J m(-2)) and post-fire mature tree growth in the surviving trees. These results may suggest that post-fire impacts on growth of surviving seedlings and mature trees require other modes of heat transfer to impact plant canopies. This study demonstrates that increased resin duct defence is induced regardless of fire intensity, which may decrease Pinus ponderosa vulnerability to secondary mortality agents. C1 [Sparks, Aaron M.; Smith, Alistair M. S.; Talhelm, Alan F.; Kolden, Crystal A.; Yedinak, Kara M.; Johnson, Daniel M.] Univ Idaho, Dept Forest Rangeland & Fire Sci, Moscow, ID 83844 USA. [Talhelm, Alan F.] US EPA, Oak Ridge Inst Sci Educ, Natl Ctr Environm Assessment, Res Triangle Pk, NC USA. RP Sparks, AM (reprint author), Univ Idaho, Dept Forest Rangeland & Fire Sci, Moscow, ID 83844 USA. EM spar5010@vandals.uidaho.edu FU National Science Foundation under Hazards Science, Engineering and Educationfor Sustainability award [1520873]; Idaho Space Grant Consortium; Joint Fire Science Program GRIN Award [16-2-01-09, 13-1-05-7]; National Institute of Food and Agriculture, USDA, McIntire Stennis project [1004149]; Idaho Experimental Program to Stimulate Competitive Research; National Science Foundation [IIA-1301792] FX Partial funding for this research for Sparks, Kolden and Smith was provided by the National Science Foundation under Hazards Science, Engineering and Education for Sustainability award no. 1520873. Sparks was additionally funded through the Idaho Space Grant Consortium and Joint Fire Science Program GRIN Award 16-2-01-09 and Award 13-1-05-7. This work is based on work that is partially supported by the National Institute of Food and Agriculture, USDA, McIntire Stennis project under 1004149. Smith was partially supported by the Idaho Experimental Program to Stimulate Competitive Research and by the National Science Foundation under award number IIA-1301792. The views expressed in this paper are those of the authors and do not necessarily reflect the views or policies of the US Environmental Protection Agency. NR 66 TC 1 Z9 1 U1 1 U2 1 PU CSIRO PUBLISHING PI CLAYTON PA UNIPARK, BLDG 1, LEVEL 1, 195 WELLINGTON RD, LOCKED BAG 10, CLAYTON, VIC 3168, AUSTRALIA SN 1049-8001 EI 1448-5516 J9 INT J WILDLAND FIRE JI Int. J. Wildland Fire PY 2017 VL 26 IS 1 BP 95 EP 106 DI 10.1071/WF16139 PG 12 WC Forestry SC Forestry GA EK8EG UT WOS:000394156100009 ER PT J AU Campione, S Warne, LK Basilio, LI Turner, CD Cartwright, KL Chen, KC AF Campione, Salvatore Warne, Larry K. Basilio, Lorena I. Turner, C. David Cartwright, Keith L. Chen, Kenneth C. TI Electromagnetic pulse excitation of finite- and infinitely-long lossy conductors over a lossy ground plane SO JOURNAL OF ELECTROMAGNETIC WAVES AND APPLICATIONS LA English DT Article DE Transmission line theory; EMP excitation; finite; infinite wires over conducting grounds; lossy metals ID THIN WIRE; TRANSMISSION-LINE; WAVE-PROPAGATION; HORIZONTAL WIRE; EARTH; SCATTERING; FREQUENCY; INTERFACE; PARALLEL; CURRENTS AB This paper details a model for the response of a finite- or an infinite-length wire interacting with a conducting ground to an electromagnetic pulse excitation. We develop a frequency-domain method based on transmission line theory that we name ATLOG - Analytic Transmission Line Over Ground. This method is developed as an alternative to full-wave methods, as it delivers a fast and reliable solution. It allows for the treatment of finite or infinite lossy, coated wires, and lossy grounds. The cases of wire above ground, as well as resting on the ground and buried beneath the ground are treated. The reported method is general and the time response of the induced current is obtained using an inverse Fourier transform of the current in the frequency domain. The focus is on the characteristics and propagation of the transmission line mode. Comparisons with full-wave simulations strengthen the validity of the proposed method. C1 [Campione, Salvatore; Warne, Larry K.; Basilio, Lorena I.; Turner, C. David; Cartwright, Keith L.; Chen, Kenneth C.] Sandia Natl Labs, Electromagnet Theory Dept, POB 5800, Albuquerque, NM 87185 USA. RP Campione, S; Warne, LK (reprint author), Sandia Natl Labs, Electromagnet Theory Dept, POB 5800, Albuquerque, NM 87185 USA. EM sncampi@sandia.gov; lkwarne@sandia.gov FU Sandia Corporation; Lockheed Martin Corporation; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Defense Threat Reduction Agency [HDTRA-16-19857] FX This work was supported in part 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 number DE-AC04-94AL85000]. This work was also supported in part by The Defense Threat Reduction Agency under [contract number HDTRA-16-19857]. NR 43 TC 0 Z9 0 U1 0 U2 0 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 0920-5071 EI 1569-3937 J9 J ELECTROMAGNET WAVE JI J. Electromagn. Waves Appl. PY 2017 VL 31 IS 2 BP 209 EP 224 DI 10.1080/09205071.2016.1270776 PG 16 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA EL9AD UT WOS:000394910600005 ER PT J AU Atanov, N Baranov, V Budagov, J Cervelli, F Colao, F Cordelli, M Corradi, G Dane, E Davydov, YI Di Falco, S Diociaiuti, E Donati, S Donghia, R Echenard, B Flood, K Giovannella, S Glagolev, V Grancagnolo, F Happacher, F Hitlin, DG Martini, M Miscetti, S Miyashita, T Morescalchi, L Murat, P Pezzullo, G Porter, F Raffaelli, F Radicioni, T Ricci, M Saputi, A Sarra, I Spinella, F Tassielli, G Tereshchenko, V Usubov, Z Zhu, RY AF Atanov, N. Baranov, V. Budagov, J. Cervelli, F. Colao, F. Cordelli, M. Corradi, G. Dane, E. Davydov, Y. I. Di Falco, S. Diociaiuti, E. Donati, S. Donghia, R. Echenard, B. Flood, K. Giovannella, S. Glagolev, V. Grancagnolo, F. Happacher, F. Hitlin, D. G. Martini, M. Miscetti, S. Miyashita, T. Morescalchi, L. Murat, P. Pezzullo, G. Porter, F. Raffaelli, F. Radicioni, T. Ricci, M. Saputi, A. Sarra, I. Spinella, F. Tassielli, G. Tereshchenko, V. Usubov, Z. Zhu, R. Y. TI The calorimeter of the Mu2e experiment at Fermilab SO JOURNAL OF INSTRUMENTATION LA English DT Article; Proceedings Paper CT 14th Topical Seminar on Innovative Particle and Radiation Detectors CY OCT 03-06, 2016 CL Siena, ITALY DE Calorimeters; Radiation-hard detectors AB The Mu2e experiment at Fermilab looks for Charged Lepton Flavor Violation (CLFV) improving by 4 orders of magnitude the current experimental sensitivity for the muon to electron conversion in a muonic atom. A positive signal could not be explained in the framework of the current Standard Model of particle interactions and therefore would be a clear indication of new physics. In 3 years of data taking, Mu2e is expected to observe less than one background event mimicking the electron coming from muon conversion. Achieving such a level of background suppression requires a deep knowledge of the experimental apparatus: a straw tube tracker, measuring the electron momentum and time, a cosmic ray veto system rejecting most of cosmic ray background and a pure CsI crystal calorimeter, that will measure time of flight, energy and impact position of the converted electron. The calorimeter has to operate in a harsh radiation environment, in a 10(-4) Torr vacuum and inside a 1 T magnetic field. The results of the first qualification tests of the calorimeter components are reported together with the energy and time performances expected from the simulation and measured in beam tests of a small scale prototype. C1 [Atanov, N.; Baranov, V.; Budagov, J.; Glagolev, V.; Tereshchenko, V.; Usubov, Z.] Joint Inst Nucl Res, Dubna, Russia. [Colao, F.; Cordelli, M.; Corradi, G.; Dane, E.; Diociaiuti, E.; Donghia, R.; Giovannella, S.; Happacher, F.; Martini, M.; Miscetti, S.; Ricci, M.; Saputi, A.; Sarra, I.] Ist Nazl Fis Nucl, Lab Nazl Frascati, Frascati, Italy. [Echenard, B.; Flood, K.; Hitlin, D. G.; Miyashita, T.; Porter, F.; Zhu, R. Y.] CALTECH, Pasadena, CA 91125 USA. [Martini, M.] Univ Guglielmo Marconi, Rome, Italy. [Cervelli, F.; Di Falco, S.; Donati, S.; Morescalchi, L.; Pezzullo, G.; Raffaelli, F.; Radicioni, T.; Spinella, F.] Ist Nazl Fis Nucl, Sez Pisa, Pisa, Italy. [Morescalchi, L.] Univ Siena, Dipartimento Fis, Siena, Italy. [Donati, S.] Univ Pisa, Dipartimento Fis, Pisa, Italy. [Murat, P.] Fermi Natl Lab, Batavia, IL USA. [Tassielli, G.] Ist Nazl Fis Nucl, Sez Lecce, Lecce, Italy. [Diociaiuti, E.] Univ Roma Tor Vergata, Dipartimento Fis, Rome, Italy. [Donghia, R.] Univ Roma Tre, Dipartimento Fis, Rome, Italy. RP Di Falco, S (reprint author), Ist Nazl Fis Nucl, Sez Pisa, Pisa, Italy. EM stefano.difalco@pi.infn.it OI Giovannella, Simona/0000-0002-6243-1215; Pezzullo, Gianantonio/0000-0002-6653-1555 FU EU Horizon Research and Innovation Programme under the Marie Sklodowska-Curie Grant [690835] FX This work was supported by the EU Horizon 2020 Research and Innovation Programme under the Marie Sklodowska-Curie Grant Agreement No. 690835. NR 6 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2017 VL 12 AR C01061 DI 10.1088/1748-0221/12/01/C01061 PG 11 WC Instruments & Instrumentation SC Instruments & Instrumentation GA EN1KG UT WOS:000395768300061 ER PT J AU Gkountoumis, P AF Gkountoumis, P. CA ATLAS Muon Collaboration TI Electronics design and system integration of the ATLAS New Small Wheels SO JOURNAL OF INSTRUMENTATION LA English DT Article; Proceedings Paper CT 14th Topical Seminar on Innovative Particle and Radiation Detectors CY OCT 03-06, 2016 CL Siena, ITALY DE Data acquisition circuits; Digital electronic circuits; Front-end electronics for detector readout; Radiation-hard electronics AB The upgrades of the Large Hadron Collider (LHC) at CERN and the experiments in 2019/20 and 2024/26 will allow to increase the instantaneous luminosity to L = 2 x 10(34) cm(-2)s(-1) and L = 5 7 x 10(34) cm(-2)s(-1), respectively. For the High Luminosity (HL) HL-LHC phase, the expected mean number of interactions per bunch crossing will be 55 at L = 2 x 10(34) cm(-2)s(-1) and 140 at L = 5 x 10(34) cm(-2)s(-1). This increase drastically impacts the ATLAS trigger system and trigger rates. For the ATLAS Muon Spectrometer, a replacement of the innermost endcap stations, the so-called "Small Wheels", which are operating in a magnetic field, is therefore planned for 2019/20 to be able to maintain a low pT threshold for single muons and excellent tracking capability in the HL-LHC regime. The New Small Wheels will feature two new detector technologies: resistive Micromegas and small strip Thin Gap Chambers comprising a system of 2.4 million readout channels. Both detector technologies will provide trigger and tracking primitives fully compliant with the post-2026 HL-LHC operation. To allow for some safety margin, the design studies assume a maximum instantaneous luminosity of L = 7 x 10(34) cm(-2)s(-1), 200 pile-up events, trigger rates of 1 MHz at Level-0 and 400 KHz at Level-1. A radiation dose of 1700 Gy (innermost radius) is expected. The on-detector electronics will be implemented on some 8000 boards; four different custom ASICs will be used. The large number of readout channels, high speed output data rate, harsh radiation and magnetic environment, small available space, poor access and low power consumption all impose great challenges for the system design. The overall design and first results from integration of the electronics in a vertical slice test will be presented. C1 [Gkountoumis, P.] Natl Tech Univ Athens, Heroon Polytech 9, Zografos, Greece. Brookhaven Natl Lab, Upton, NY 11973 USA. RP Gkountoumis, P (reprint author), Natl Tech Univ Athens, Heroon Polytech 9, Zografos, Greece. EM pgkounto@cern.ch NR 15 TC 0 Z9 0 U1 1 U2 1 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2017 VL 12 AR C01088 DI 10.1088/1748-0221/12/01/C01088 PG 11 WC Instruments & Instrumentation SC Instruments & Instrumentation GA EN1KG UT WOS:000395768300088 ER PT J AU Kocian, M AF Kocian, M. CA ATLAS Collaboration TI Readout and trigger for the AFP detector at ATLAS experiment SO JOURNAL OF INSTRUMENTATION LA English DT Article; Proceedings Paper CT Topical Workshop on Electronics for Particle Physics CY SEP 26-30, 2016 CL Karlsruhe Inst Technol, Karlsruhe, GERMANY HO Karlsruhe Inst Technol DE Data acquisition circuits; Data acquisition concepts AB AFP, the ATLAS Forward Proton consists of silicon detectors at 205 m and 217 m on each side of ATLAS. In 2016 two detectors in one side were installed. The FEI4 chips are read at 160 Mbps over the optical fibers. The DAQ system uses a FPGA board with Artix chip and a mezzanine card with RCE data processing module based on a Zynq chip with ARM processor running ArchLinux. In this contribution we give an overview of the AFP detector with the commissioning steps taken to integrate with the ATLAS TDAQ. Furthermore first performance results are presented. C1 [Kocian, M.; ATLAS Collaboration] SLAC, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. RP Kocian, M (reprint author), SLAC, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. EM kocian@slac.stanford.edu NR 9 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2017 VL 12 AR C01077 DI 10.1088/1748-0221/12/01/C01077 PG 9 WC Instruments & Instrumentation SC Instruments & Instrumentation GA EN1KG UT WOS:000395768300077 ER PT J AU Nomerotski, A Chakaberi, I Fisher-Levine, M Janoska, Z Takacs, P Tsang, T AF Nomerotski, Andrei Chakaberi, I. Fisher-Levine, M. Janoska, Z. Takacs, P. Tsang, T. TI Characterization of TimepixCam, a fast imager for the time-stamping of optical photons SO JOURNAL OF INSTRUMENTATION LA English DT Article; Proceedings Paper CT 18th International Workshop on Radiation Imaging Detectors CY JUL 03-07, 2016 CL Barcelona, SPAIN DE Photon detectors for UV; visible and IR photons ( solid-state); Pixelated detectors and associated VLSI electronics; Timing detectors AB We describe the characterization of TimepixCam, a novel camera used to time-stamp optical photons. The camera employs a specialized silicon sensor with a thin entrance window, read out by a TimepixASIC. TimepixCam is able to record and time-stamp light flashes exceeding 1,000 photons with 15 ns time resolution. Specially produced photodiodes were used to evaluate the quantum efficiency, which was determined to be higher than 90% in the wavelength range of 430-900 nm. The quantum efficiency, sensitivity and ion detection efficiency were compared for a variety of sensors with different surface treatments. Sensors with the thinnest window, 50 nm, had the best performance. C1 [Nomerotski, Andrei; Chakaberi, I.; Fisher-Levine, M.; Takacs, P.; Tsang, T.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Janoska, Z.] Czech Tech Univ, Fac Nucl Sci & Phys Engn, Brehova 7, CR-11519 Prague, Czech Republic. [Janoska, Z.] Czech Tech Univ, Fac Elect Engn, Tech 2, Prague 16627, Czech Republic. RP Nomerotski, A (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM anomerotski@bnl.gov FU BNL LDRD grant [13-006] FX The authors are grateful to Giulio Pellegrini and David Quirion from CNM for their help with the photodiodes; and to Victor Sanchez and Albert Sancho from X-Ray Imatek for their help with the XRI UNO camera. This work was supported by the BNL LDRD grant 13-006. NR 13 TC 1 Z9 1 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2017 VL 12 AR C01017 DI 10.1088/1748-0221/12/01/C01017 PG 9 WC Instruments & Instrumentation SC Instruments & Instrumentation GA EN1KG UT WOS:000395768300017 ER PT J AU Otfinowski, P Maj, P Deptuch, G Fahim, F Hoff, J AF Otfinowski, P. Maj, P. Deptuch, G. Fahim, F. Hoff, J. TI Comparison of allocation algorithms for unambiguous registration of hits in presence of charge sharing in pixel detectors SO JOURNAL OF INSTRUMENTATION LA English DT Article; Proceedings Paper CT 18th International Workshop on Radiation Imaging Detectors CY JUL 03-07, 2016 CL Barcelona, SPAIN DE Electronic detector readout concepts (solid-state); Pattern recognition; cluster finding; calibration and fitting methods; Simulation methods and programs AB Charge sharing is the fractional collection of the charge cloud generated in a detector by two or more adjacent pixels. It may lead to excessive or inefficient registration of hits comparing to the number of impinging photons depending on how discrimination thresholds are set in typical photon counting pixel detector. The problems are particularly exposed for fine pixel sizes and/or for thick planar detectors. Presence of charge sharing is one of the limiting factors that discourages decreasing sizes of pixels in photon counting mode X-ray radiation imaging systems. Currently, a few different approaches tackling with the charge sharing problem exist (e.g. Medipix3RX, PIXIE, miniVIPIC or PIX45). The general idea is, first, to reconstruct the entire signal from adjacent pixels and, secondly, to allocate the hit to a single pixel. This paper focuses on the latter part of the process, i.e. on a comparison of how different hit allocation algorithms affect the spatial accuracy and false registration vs. missed hit probability. Different hit allocation algorithms were simulated, including standard photon counting (no full signal reconstruction) and the C8P1 algorithm. Also, a novel approach, based on a detection of patterns, with significantly limited analog signal processing, was proposed and characterized. C1 [Otfinowski, P.; Maj, P.; Deptuch, G.] AGH Univ Sci & Technol, Dept Measurement & Elect, 30 Mickiewicza Av, Krakow, Poland. [Deptuch, G.; Fahim, F.; Hoff, J.] Fermilab Natl Accelerator Lab, Kirk Rd & Pine St, Batavia, IL USA. RP Otfinowski, P (reprint author), AGH Univ Sci & Technol, Dept Measurement & Elect, 30 Mickiewicza Av, Krakow, Poland. EM potfin@agh.edu.pl FU National Science Center [DEC-2014/13/B/ST7/01168] FX This work was supported by National Science Center, under contract no. DEC-2014/13/B/ST7/01168. NR 7 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2017 VL 12 AR C01027 DI 10.1088/1748-0221/12/01/C01027 PG 11 WC Instruments & Instrumentation SC Instruments & Instrumentation GA EN1KG UT WOS:000395768300027 ER PT J AU Renner, J Farbin, A Vidal, JM Benlloch-Rodriguez, JM Botas, A Ferrario, P Gomez-Cadenas, JJ Alvarez, V Azevedo, CDR Borges, FIG Carcel, S Carrion, JV Cebrian, S Cervera, A Conde, CAN Diaz, J Diesburg, M Esteve, R Fernandes, LMP Ferreira, AL Freitas, EDC Goldschmidt, A Gonzalez-Diaz, D Gutierrez, RM Hauptman, J Henriques, CAO Morata, JAH Herrero, V Jones, B Labarga, L Laing, A Lebrun, P Liubarsky, I Lopez-March, N Lorca, D Losada, M Martin-Albo, J Martinez-Lema, G Martinez, A Monrabal, F Monteiro, CMB Mora, FJ Moutinho, LM Nebot-Guinot, M Novella, P Nygren, D Palmeiro, B Para, A Perez, J Querol, M Ripoll, L Rodriguez, J Santos, FP dos Santos, JMF Serra, L Shuman, D Simon, A Sofka, C Sorel, M Toledo, JF Torrent, J Tsamalaidze, Z Veloso, JFCA White, J Webb, R Yahlali, N Yepes-Ramirez, H AF Renner, J. Farbin, A. Munoz Vidal, J. Benlloch-Rodriguez, J. M. Botas, A. Ferrario, P. Gomez-Cadenas, J. J. Alvarez, V. Azevedo, C. D. R. Borges, F. I. G. Carcel, S. Carrion, J. V. Cebrian, S. Cervera, A. Conde, C. A. N. Diaz, J. Diesburg, M. Esteve, R. Fernandes, L. M. P. Ferreira, A. L. Freitas, E. D. C. Goldschmidt, A. Gonzalez-Diaz, D. Gutierrez, R. M. Hauptman, J. Henriques, C. A. O. Hernando Morata, J. A. Herrero, V. Jones, B. Labarga, L. Laing, A. Lebrun, P. Liubarsky, I. Lopez-March, N. Lorca, D. Losada, M. Martin-Albo, J. Martinez-Lema, G. Martinez, A. Monrabal, F. Monteiro, C. M. B. Mora, F. J. Moutinho, L. M. Nebot-Guinot, M. Novella, P. Nygren, D. Palmeiro, B. Para, A. Perez, J. Querol, M. Ripoll, L. Rodriguez, J. Santos, F. P. dos Santos, J. M. F. Serra, L. Shuman, D. Simon, A. Sofka, C. Sorel, M. Toledo, J. F. Torrent, J. Tsamalaidze, Z. Veloso, J. F. C. A. White, J. Webb, R. Yahlali, N. Yepes-Ramirez, H. CA NEXT Collaboration TI Background rejection in NEXT using deep neural networks SO JOURNAL OF INSTRUMENTATION LA English DT Article DE Analysis and statistical methods; Pattern recognition; cluster finding; calibration and fitting methods; Double-beta decay detectors; Time projection chambers ID DOUBLE-BETA DECAY AB We investigate the potential of using deep learning techniques to reject background events in searches for neutrinoless double beta decay with high pressure xenon time projection chambers capable of detailed track reconstruction. The differences in the topological signatures of background and signal events can be learned by deep neural networks via training over many thousands of events. These networks can then be used to classify further events as signal or background, providing an additional background rejection factor at an acceptable loss of efficiency. The networks trained in this study performed better than previous methods developed based on the use of the same topological signatures by a factor of 1.2 to 1.6, and there is potential for further improvement. C1 [Renner, J.; Munoz Vidal, J.; Benlloch-Rodriguez, J. M.; Botas, A.; Ferrario, P.; Gomez-Cadenas, J. J.; Alvarez, V.; Carcel, S.; Carrion, J. V.; Cervera, A.; Diaz, J.; Laing, A.; Liubarsky, I.; Lopez-March, N.; Lorca, D.; Martinez, A.; Monrabal, F.; Nebot-Guinot, M.; Novella, P.; Palmeiro, B.; Querol, M.; Rodriguez, J.; Serra, L.; Simon, A.; Sorel, M.; Yahlali, N.] CSIC, Inst Fis Corpuscular IFIC, Calle Catedrat Jose Beltran 2, Valencia 46980, Spain. [Renner, J.; Munoz Vidal, J.; Benlloch-Rodriguez, J. M.; Botas, A.; Ferrario, P.; Gomez-Cadenas, J. J.; Alvarez, V.; Carcel, S.; Carrion, J. V.; Cervera, A.; Diaz, J.; Laing, A.; Liubarsky, I.; Lopez-March, N.; Lorca, D.; Martinez, A.; Monrabal, F.; Nebot-Guinot, M.; Novella, P.; Palmeiro, B.; Querol, M.; Rodriguez, J.; Serra, L.; Simon, A.; Sorel, M.; Yahlali, N.] Univ Valencia, Calle Catedrat Jose Beltran 2, Valencia 46980, Spain. [Farbin, A.; Jones, B.; Nygren, D.] Univ Texas Arlington, 701 S Nedderman Dr, Arlington, TX 76019 USA. [Borges, F. I. G.; Conde, C. A. N.; Fernandes, L. M. P.; Freitas, E. D. C.; Henriques, C. A. O.; Monteiro, C. M. B.; Santos, F. P.; dos Santos, J. M. F.] Univ Coimbra, Dept Fis, Rua Larga, P-3004516 Coimbra, Portugal. [Cebrian, S.] Univ Zaragoza, Lab Fis Nucl & Astroparticulas, Calle Pedro Cerbuna 12, E-50009 Zaragoza, Spain. [Goldschmidt, A.; Shuman, D.] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Esteve, R.; Herrero, V.; Mora, F. J.; Toledo, J. F.] Univ Politecn Valencia, I3M, Camino Vera S-N,Edificio 8B, E-46022 Valencia, Spain. [Tsamalaidze, Z.] Joint Inst Nucl Res, Joliot Curie 6, Dubna 141980, Russia. [Azevedo, C. D. R.; Ferreira, A. L.; Moutinho, L. M.; Veloso, J. F. C. A.] Univ Aveiro, i3N, Campus Santiago, P-3810193 Aveiro, Portugal. [Gutierrez, R. M.; Losada, M.; Yepes-Ramirez, H.] Univ Antonio Narino, Ctr Invest, Carretera 3 Este 47A-15, Bogota, Colombia. [Hauptman, J.] Iowa State Univ, Dept Phys & Astron, 12 Phys Hall, Ames, IA 50011 USA. [Hernando Morata, J. A.; Martinez-Lema, G.] Univ Santiago de Compostela, IGFAE, Campus Sur,Rua Xose Maria Suarez Nunez S-N, Santiago De Compostela 15782, Spain. [Labarga, L.; Perez, J.] Univ Autonoma Madrid, Dept Fis Teor, Ciudad Univ Cantoblanco, E-28049 Madrid, Spain. Univ Politecn Valencia, Dept Mecan Medios Continuos & Teoria Estruct, Camino Vera S-N, Valencia 46071, Spain. [Ripoll, L.; Torrent, J.] Univ Girona, Escola Politecn Super, Av Montilivi S-N, Girona 17071, Spain. [White, J.; Webb, R.] Texas A&M Univ, Dept Phys & Astron, College Stn, TX 77843 USA. [Diesburg, M.; Lebrun, P.; Para, A.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. [Gonzalez-Diaz, D.] CERN, European Org Nucl Res, CH-1211 Geneva, Switzerland. [Martin-Albo, J.] Univ Oxford, Dept Phys, Denys Wilkinson Bldg,Keble Rd, Oxford OX1 3RH, England. RP Renner, J (reprint author), CSIC, Inst Fis Corpuscular IFIC, Calle Catedrat Jose Beltran 2, Valencia 46980, Spain. EM jrenner@ific.uv.es OI Azevedo, Carlos/0000-0002-0012-9918; Veloso, Joao/0000-0002-7107-7203 FU European Research Council (ERC) [339787-NEXT]; Ministerio de Economia y Competitividad of Spain [CSD2008-0037, FIS2014-53371-C04, SEV-2014-0398]; FEDER [CSD2008-0037, FIS2014-53371-C04, SEV-2014-0398]; GVA [PROMETEO/2016/120]; United States Department of Energy [DE-AC02-07CH11359]; Fulbright Junior Research Award FX The NEXT Collaboration acknowledges support from the following agencies and institutions: the European Research Council (ERC) under the Advanced Grant 339787-NEXT; the Ministerio de Economia y Competitividad of Spain and FEDER under grants CONSOLIDER-Ingenio 2010 CSD2008-0037 (CUP), FIS2014-53371-C04 and the Severo Ochoa Program SEV-2014-0398; GVA under grant PROMETEO/2016/120. Fermilab is operated by Fermi Research Alliance, LLC under Contract No. DE-AC02-07CH11359 with the United States Department of Energy. JR acknowledges support from a Fulbright Junior Research Award. NR 29 TC 0 Z9 0 U1 2 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2017 VL 12 AR T01004 DI 10.1088/1748-0221/12/01/T01004 PG 21 WC Instruments & Instrumentation SC Instruments & Instrumentation GA EN1KZ UT WOS:000395770200004 ER PT J AU Strobbe, N AF Strobbe, N. CA CMS Collaboration TI The upgrade of the CMS hadron calorimeter with silicon photomultipliers SO JOURNAL OF INSTRUMENTATION LA English DT Article; Proceedings Paper CT Topical Workshop on Electronics for Particle Physics CY SEP 26-30, 2016 CL Karlsruhe Inst Technol, Karlsruhe, GERMANY HO Karlsruhe Inst Technol DE Calorimeters; Front-end electronics for detector readout; Radiation-hard electronics AB The upgrade of the hadron calorimeter of the CMS experiment at the CERN Large Hadron Collider is currently underway. The endcap sections will be upgraded in the winter of 2016-2017 and the barrel sections during the second LHC long shutdown in 2019. The existing photosensors will be replaced with about 16 000 new silicon photomultipliers (SiPMs), resulting in the first large installation of SiPMs in a radiation environment. All associated front-end electronics will also be upgraded. This paper discusses the motivation for the upgrade and provides a description of the new system, including the SiPMs with associated control electronics and the front-end readout cards. C1 [Strobbe, N.; CMS Collaboration] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. RP Strobbe, N (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. EM nstrobbe@fnal.gov FU Fermi Research Alliance, LLC [De-AC02-07CH11359]; United States Department of Energy; Department of Energy, Office of Science, Office of High Energy Physics [FNAL 14-05] FX NS is supported by Fermi Research Alliance, LLC under Contract No. De-AC02-07CH11359 with the United States Department of Energy and by an Early Career Award (FNAL 14-05, PI J.Hirschauer) from the Department of Energy, Office of Science, Office of High Energy Physics. NR 13 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2017 VL 12 AR C01080 DI 10.1088/1748-0221/12/01/C01080 PG 9 WC Instruments & Instrumentation SC Instruments & Instrumentation GA EN1KG UT WOS:000395768300080 ER PT J AU Villani, EG Phillips, P Matheson, J Zhang, Z Lynn, D Kuczewski, P Hommels, LBA Gregor, I Bessner, M Tackmann, K Newcomer, FM Spencer, E Greenall, A AF Villani, E. Giulio Phillips, P. Matheson, J. Zhang, Z. Lynn, D. Kuczewski, P. Hommels, L. B. A. Gregor, I. Bessner, M. Tackmann, K. Newcomer, F. M. Spencer, E. Greenall, A. TI HVMUX, a high voltage multiplexing for the ATLAS Tracker upgrade SO JOURNAL OF INSTRUMENTATION LA English DT Article; Proceedings Paper CT 14th Topical Seminar on Innovative Particle and Radiation Detectors CY OCT 03-06, 2016 CL Siena, ITALY DE Radiation-hard electronics; Voltage distributions AB The HV biasing solution adopted in the current ATLAS detector uses one HV conductor for each sensor. This approach easily allows disabling of malfunctioning sensors without affecting the others, but space constraints and material budget considerations renders this approach impractical for the Upgraded detector. In fact, the increased luminosity of the Upgraded LHC will require more channels in the upgraded ATLAS Tracker, as a result of the finer detector segmentation. Different approaches to bring the HV biasing to the detectors, including the use of a shared HV line to bias several sensors and employing semiconductor switches for the HV routing (HVMUX), have been investigated. Beside the size constraints, particular attention must be paid to the radiation tolerance of any proposed solution, which, for the strips detector, requires proper operation up to fluences of the order of 2.10(15) 1 MeV n(eq)/cm(2) and TID in excess of 300 kGy. In this paper, a description of the proposed HVMUX solution, along with electrical and radiation tests results will be presented and discussed. C1 [Villani, E. Giulio; Phillips, P.; Matheson, J.; Zhang, Z.] STFC Rutherford Appleton Lab, Particle Phys Dept, Didcot OX11 0QX, Oxon, England. [Lynn, D.; Kuczewski, P.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Hommels, L. B. A.] Univ Cambridge, Cavendish Lab, JJ Thomson Ave, Cambridge CB3 0HE, England. [Gregor, I.; Bessner, M.; Tackmann, K.] Deutsch Elektronen Synchrotron DESY, Notkestr 85, D-22607 Hamburg, Germany. [Newcomer, F. M.] Univ Penn, 209 S 33rd St, Philadelphia, PA 19104 USA. [Spencer, E.] Univ Calif Santa Cruz, SCIPP, 1156 High St, Santa Cruz, CA 95064 USA. [Greenall, A.] Univ Liverpool, Oliver Lodge Lab, Cambridge St, Liverpool L69 7ZE, Merseyside, England. RP Villani, EG (reprint author), STFC Rutherford Appleton Lab, Particle Phys Dept, Didcot OX11 0QX, Oxon, England. EM giulio.villani@stfc.ac.uk NR 13 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2017 VL 12 AR C01076 DI 10.1088/1748-0221/12/01/C01076 PG 12 WC Instruments & Instrumentation SC Instruments & Instrumentation GA EN1KG UT WOS:000395768300076 ER PT J AU Wallangen, V Garcia-Sciveres, M AF Wallangen, V. Garcia-Sciveres, M. TI Decision feedback equalization for radiation hard data link at 5 Gbps SO JOURNAL OF INSTRUMENTATION LA English DT Article; Proceedings Paper CT Topical Workshop on Electronics for Particle Physics CY SEP 26-30, 2016 CL Karlsruhe Inst Technol, Karlsruhe, GERMANY HO Karlsruhe Inst Technol DE Analogue electronic circuits; Digital signal processing (DSP); Electronic detector readout concepts (solid-state); Simulation methods and programs AB The increased particle collision rate following the upgrade of the Large Hadron Collider (LHC) to an increased luminosity requires an increased readout data speed, especially for the ATLAS pixel detector, located closest to the particle interaction point. For this reason, during the Phase-II upgrade of the ATLAS experiment the output data speed of the pixel front-end chips will be increased from 160 Mbps to 5 Gbps. The increased radiation levels will require a radiation hard data transmission link to be designed to carry this data from the pixel front-end to the off-detector system where it will undergo optical conversion. We propose a receiver utilizing the concept of Decision Feedback Equalization (DFE) to be used in this link, where the number of filter taps can be determined from simulations using S-parameter data from measurements of various customized cable prototypes under characterization as candidates to function as transmission medium between the on-chip data driver and the receiver of the link. A dedicated framework has been set up in Matlab to analyze the S-parameter characteristics for the various cable prototypes and investigate the possibilities for signal recovery and maintained signal integrity using DFE, as well as pre-emphasis and different encoding schemes. The simulation results indicate that DFE could be an excellent choice for expanding the system bandwidth to reach required data speeds with minimal signal distortion. C1 [Wallangen, V.; Garcia-Sciveres, M.] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Wallangen, V.] Stockholm Univ, Univ Vagen 10, S-11418 Stockholm, Sweden. RP Wallangen, V (reprint author), Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA.; Wallangen, V (reprint author), Stockholm Univ, Univ Vagen 10, S-11418 Stockholm, Sweden. EM veronica.wallangen@cern.ch FU Office of High Energy Physics of the U.S. Department of Energy [DE-AC02-05CH11231]; Hans Werthen Fund Scholarship through the Royal Swedish Academy of Engineering Sciences; Ingegerds and Viking Olov Bjorks Scholarship Trust through the Sweden-America Foundation FX This work was supported in part by the Office of High Energy Physics of the U.S. Department of Energy under contract DE-AC02-05CH11231, the Hans Werthen Fund Scholarship through the Royal Swedish Academy of Engineering Sciences, and the Ingegerds and Viking Olov Bjorks Scholarship Trust through the Sweden-America Foundation. NR 3 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2017 VL 12 AR C01067 DI 10.1088/1748-0221/12/01/C01067 PG 8 WC Instruments & Instrumentation SC Instruments & Instrumentation GA EN1KG UT WOS:000395768300067 ER PT J AU Yao, L Polychronakos, V Chen, H Chen, K Xu, H Martoiu, S Felt, N Lazovich, T AF Yao, L. Polychronakos, V. Chen, H. Chen, K. Xu, H. Martoiu, S. Felt, N. Lazovich, T. TI The address in real time data driver card for the MicroMegas detector of the ATLAS muon upgrade SO JOURNAL OF INSTRUMENTATION LA English DT Article; Proceedings Paper CT Topical Workshop on Electronics for Particle Physics CY SEP 26-30, 2016 CL Karlsruhe Inst Technol, Karlsruhe, GERMANY HO Karlsruhe Inst Technol DE Digital electronic circuits; Muon spectrometers; Trigger concepts and systems (hardware and software) AB The ART Data Driver Card (ADDC) will be used in the ATLAS muon upgrade to process and transmit the Address in Real Time (ART) signals, which are generated by the front end chip (VMM) to indicate the location of the first above-threshold event. This ART signal is encoded to represent the address of the first threshold-crossing strip for trigger processing and the magnitude information is not included. The ADDC will be installed on the detector with high radiation and magnetic field thus a custom ASIC (ART ASIC) will be used to receive the ART signals from VMM and do the hit-selection processing. Processed data from ART ASIC will be transmitted out of the detector to the trigger processor through fiber connection. To evaluate the performance of the ADDC before the ART ASIC is produced, an FPGA based prototype was built. This prototype includes most of the major components of the ADDC, while a Xilinx Artix-7 FPGA is used to emulate the ART ASIC. The bench test and integration test results of this prototype will also be described. C1 [Yao, L.; Polychronakos, V.; Chen, H.; Chen, K.; Xu, H.] Brookhaven Natl Lab, Brookhaven Ave, Upton, NY 11973 USA. [Martoiu, S.] IFIN HH Bucharest, Str Reactorului 30, Magurele, Romania. [Felt, N.; Lazovich, T.] Harvard Univ, Cambridge, MA 02138 USA. RP Yao, L (reprint author), Brookhaven Natl Lab, Brookhaven Ave, Upton, NY 11973 USA. EM lyao@bnl.gov NR 12 TC 0 Z9 0 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1748-0221 J9 J INSTRUM JI J. Instrum. PD JAN PY 2017 VL 12 AR C01047 DI 10.1088/1748-0221/12/01/C01047 PG 9 WC Instruments & Instrumentation SC Instruments & Instrumentation GA EN1KG UT WOS:000395768300047 ER PT J AU Xu, J Lin, F Doeff, MM Tong, W AF Xu, Jing Lin, Feng Doeff, Marca M. Tong, Wei TI A review of Ni-based layered oxides for rechargeable Li-ion batteries SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Review ID X-RAY-ABSORPTION; POSITIVE-ELECTRODE MATERIALS; LITHIUM-NICKEL OXIDES; SOLID-STATE CHEMISTRY; LINI0.6CO0.2MN0.2O2 CATHODE MATERIAL; CAPACITY-FADING MECHANISMS; ENERGY-LOSS SPECTROSCOPY; TRANSITION-METAL OXIDE; HIGH-RATE CAPABILITY; HIGH CUTOFF VOLTAGE AB The portable electronic market, vehicle electrification (electric vehicles or EVs) and grid electricity storage impose strict performance requirements on Li-ion batteries, the energy storage device of choice, for these demanding applications. Higher energy density than currently available is needed for these batteries, but a limited choice of materials for cathodes remains a bottleneck. Layered lithium metal oxides, particularly those with high Ni content, hold the greatest promise for high energy density Li-ion batteries because of their unique performance characteristics as well as for cost and availability considerations. In this article, we review Ni-based layered oxide materials as cathodes for high-energy Li-ion batteries. The scope of the review covers an extended chemical space, including traditional stoichiometric layered compounds and those containing two lithium ions per formula unit (with potentially even higher energy density), primarily from a materials design perspective. An in-depth understanding of the composition-structure-property map for each class of materials will be highlighted as well. The ultimate goal is to enable the discovery of new battery materials by integrating known wisdom with new principles of design, and unconventional experimental approaches (e.g., combinatorial chemistry). C1 [Xu, Jing; Lin, Feng; Doeff, Marca M.; Tong, Wei] Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA. RP Tong, W (reprint author), Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA. EM weitong@lbl.gov OI Doeff, Marca/0000-0002-2148-8047 FU Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. W. T. greatly appreciates fruitful discussion with Prof. Bryan McCloskey, University of California, Berkeley. NR 276 TC 0 Z9 0 U1 20 U2 20 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 3 BP 874 EP 901 DI 10.1039/c6ta07991a PG 28 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EL2DR UT WOS:000394430800001 ER PT J AU Dathar, GKP Balachandran, J Kent, PRC Rondinone, AJ Ganesh, P AF Dathar, Gopi Krishna Phani Balachandran, Janakiraman Kent, Paul R. C. Rondinone, Adam J. Ganesh, P. TI Li-ion site disorder driven superionic conductivity in solid electrolytes: a first-principles investigation of beta-Li3PS4 SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; LITHIUM; CONDUCTORS; LI3PS4; STABILITY; DYNAMICS; INSIGHTS; DESIGN; SN AB The attractive safety and long-term stability of all solid-state batteries has added a new impetus to the discovery and development of solid electrolytes for lithium batteries. Recently several superionic lithium conducting solid electrolytes have been discovered. All the superionic lithium containing compounds (beta-Li3PS4 and Li10GeP2S12 and oxides, predominantly in the garnet phase) have partially occupied sites. This naturally begs the question of understanding the role of partial site occupancies (or site disorder) in optimizing ionic conductivity in these family of solids. We find that for a given topology of the host lattice, maximizing the number of sites with similar Li-ion adsorption energies, which gives partial site occupancy, is a natural way to increase the configurational entropy of the system and optimize the conductivity. For a given topology and density of Li-ion adsorption sites, the ionic conductivity is maximal when the number of mobile Li-ions are equal to the number of mobile vacancies, also the very condition for achieving maximal configurational entropy. We demonstrate applicability of this principle by elucidating the role of Li-ion site disorder and the local chemical environment in the high ionic conductivity of beta-Li3PS4. In addition, for beta-Li3PS4 we find that a significant density of vacancies in the Li-ion sub-lattice (similar to 25%) leads to sub-lattice melting at (similar to 600 K) leading to a molten form for the Li-ions in an otherwise solid anionic host. This gives a lithium site occupancy that is similar to what is measured experimentally. We further show that quenching this disorder can improve conductivity at lower temperatures. As a consequence, we discover that (a) one can optimize ionic conductivity in a given topology by choosing a chemistry/composition that maximizes the number of mobile-carriers i.e. maximizing both mobile Li-ions and vacancies, and (b) when the concentration of vacancies becomes significant in the Li-ion sub-lattice, it becomes energetically as well as entropically favorable for it to remain molten well below the bulk decomposition temperature of the solid. This principle may already apply to several known superionic conducting solids. C1 [Dathar, Gopi Krishna Phani; Balachandran, Janakiraman; Kent, Paul R. C.; Rondinone, Adam J.; Ganesh, P.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Kent, Paul R. C.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Dathar, Gopi Krishna Phani] Samsung Adv Inst Technol, Samsung Res Inst, Bangalore, Karnataka, India. RP Ganesh, P (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM ganeshp@ornl.gov FU Center for Nanophase Materials Sciences which is a DOE Office of Science User Facility; Laboratory Directed Research and Development Program of Oak Ridge National Laboratory; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX GKPD, PRCK, AJR and PG were supported by the Center for Nanophase Materials Sciences which is a DOE Office of Science User Facility. J. B. was sponsored by the Laboratory Directed Research and Development Program of Oak Ridge National Laboratory, managed by UT-Battelle, LLC, for the US Department of Energy. Discussions with Chengdu Liang, and Douglas Scalapino are greatly acknowledged. 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 34 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 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 3 BP 1153 EP 1159 DI 10.1039/c6ta07713g PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EL2DR UT WOS:000394430800035 ER PT J AU Sun, XG Wan, S Guang, HY Fang, YX Reeves, KS Chi, MF Dai, S AF Sun, Xiao-Guang Wan, Shun Guang, Hong Yu Fang, Youxing Reeves, Kimberly Shawn Chi, Miaofang Dai, Sheng TI New promising lithium malonatoborate salts for high voltage lithium ion batteries SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID BRANCHED POLYEPOXIDE ETHERS; CARBONATE-BASED SOLUTIONS; LIBOB-BASED ELECTROLYTES; THIN-FILM ELECTRODES; PHYSICOCHEMICAL PROPERTIES; ELECTROCHEMICAL PROPERTIES; LIQUIDS; GRAPHITE; INTERCALATION; ANIONS AB Three new lithium salts, lithium difluoro-2-methyl-2-fluoromalonatoborate (LiDFMFMB), lithium difluoro2- ethyl-2-fluoromalonatoborate (LiDFEFMB), and lithium difluoro-2-propyl-2-fluoromalonatoborate (LiDFPFMB), have been synthesized and evaluated for application in lithium ion batteries. These new salts are soluble in a mixture of ethylene carbonate (EC) and ethyl methyl carbonate (EMC) (1 : 2 by wt) and 1.0 M salt solutions can be easily prepared. The ionic conductivities of these new salts are close to those of LiBF4 and LiPF6. Cyclic voltammograms reveal that these new salt based electrolytes can passivate both natural graphite and high voltage spinel LiNi0.5Mn1.5O4 (LNMO) to form effective solid electrolyte interphases (SEIs). In addition, these new salt-based electrolytes exhibit good cycling stability with high coulombic efficiencies in both LiNi0.5Mn1.5O4 and graphite based half-cells and full cells. C1 [Sun, Xiao-Guang; Wan, Shun; Guang, Hong Yu; Fang, Youxing; Dai, Sheng] Oak Ridge Natl Lab, Chem Sci Div, One Bethel Valley Rd, Oak Ridge, TN 37831 USA. [Guang, Hong Yu] Northeast Normal Univ, Dept Chem, 5268 Renmin St, Changchun 130012, Jilin, Peoples R China. [Fang, Youxing; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Reeves, Kimberly Shawn; Chi, Miaofang] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, One Bethel Valley Rd, Oak Ridge, TN 37831 USA. RP Sun, XG (reprint author), Oak Ridge Natl Lab, Chem Sci Div, One Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM sunx@ornl.gov FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division; DOE Vehicle Technologies Program (VTP) within Applied Battery Research (ABR) for Transportation Program; ORNL's Center for Nanophase Materials Sciences, an Office of Science User Facility FX Research was sponsored by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. The electrodes were produced at the U.S. Department of Energy's (DOE) CAMP (Cell Analysis, Modeling and Prototyping) Facility, Argonne National Laboratory. The CAMP Facility is fully supported by the DOE Vehicle Technologies Program (VTP) within the core funding of the Applied Battery Research (ABR) for Transportation Program. The electron microscopy work was performed through a user project supported by the ORNL's Center for Nanophase Materials Sciences, which is an Office of Science User Facility. NR 60 TC 1 Z9 1 U1 2 U2 2 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 2017 VL 5 IS 3 BP 1233 EP 1241 DI 10.1039/c6ta07757a PG 9 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EL2DR UT WOS:000394430800044 ER PT J AU Barry, E Mane, AU Libera, JA Elam, JW Darling, SB AF Barry, Edward Mane, Anil U. Libera, Joseph A. Elam, Jeffrey W. Darling, Seth B. TI Advanced oil sorbents using sequential infiltration synthesis SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID ATOMIC LAYER DEPOSITION; OIL/WATER SEPARATION; POLYURETHANE FOAM; SPILL CLEANUP; EFFICIENT; WATER; ABSORPTION; SPONGE; SPECTROSCOPY; POLLUTANTS AB Disasters on the scale of the Exxon Valdez and Deepwater Horizon serve as harrowing reminders of the devastating effects uncontrolled oil spills have on the environment. Skimming, burning, and dispersing oil are only partially effective and carry their own ecological impacts. An enticing alternative strategy involves oil sorbents capable of efficient extraction of oil from water bodies, which in turn necessitates the design and implementation of novel materials Here, we extend methods of sequential infiltration synthesis (SIS) traditionally only applied to nanometer scale thin films to create oil sorbents based on macroscopic, commercially available polymeric foams. Targeting superoleophilic and superhydrophobic chemistries, we demonstrate the propensity of SIS-based modifications in oil spill remediation and demonstrate its efficacy in crude oil sorption in model seawater. We find crude oil sorption on the order of 30 and 90 times the initial foam weight for polyurethane and polyimide, respectively, both with highly favorable reusability. C1 [Barry, Edward; Darling, Seth B.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 South Cass Ave, Lemont, IL 60439 USA. [Mane, Anil U.; Libera, Joseph A.; Elam, Jeffrey W.] Argonne Natl Lab, Div Energy Syst, 9700 South Cass Ave, Lemont, IL 60439 USA. [Darling, Seth B.] Univ Chicago, Inst Mol Engn, 5801 South Ellis Ave, Chicago, IL 60637 USA. RP Darling, SB (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 South Cass Ave, Lemont, IL 60439 USA.; Darling, SB (reprint author), Univ Chicago, Inst Mol Engn, 5801 South Ellis Ave, Chicago, IL 60637 USA. EM darling@anl.gov FU United States Coast Guard (USCG) [HSCG32-15-X-R00006]; U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX This work was funded by the United States Coast Guard (USCG), operating under Contract No. HSCG32-15-X-R00006. Use of the Center for Nanoscale Materials was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. The authors gratefully acknowledge Alexander Balsley (USCG) and Kristi McKinney (Bureau of Safety and Environmental Enforcement) for support and many useful discussions. NR 38 TC 0 Z9 0 U1 4 U2 4 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 6 BP 2929 EP 2935 DI 10.1039/c6ta09014a PG 7 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EM1KD UT WOS:000395075600060 ER PT J AU Yin, CR Negreiros, FR Barcaro, G Beniya, A Sementa, L Tyo, EC Bartling, S Meiwes-Broer, KH Seifert, S Hirata, H Isomura, N Nigam, S Majumder, C Watanabe, Y Fortunelli, A Vajda, S AF Yin, Chunrong Negreiros, Fabio R. Barcaro, Giovanni Beniya, Atsushi Sementa, Luca Tyo, Eric C. Bartling, Stephan Meiwes-Broer, Karl-Heinz Seifert, Sonke Hirata, Hirohito Isomura, Noritake Nigam, Sandeep Majumder, Chiranjib Watanabe, Yoshihide Fortunelli, Alessandro Vajda, Stefan TI Alumina-supported sub-nanometer Pt-10 clusters: amorphization and role of the support material in a highly active CO oxidation catalyst SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID CARBON-MONOXIDE; IN-SITU; PLATINUM CLUSTERS; MODEL CATALYSTS; OXIDE SUPPORTS; PD CLUSTERS; SIZE; SURFACES; SPECTROSCOPY; PRESSURE AB Catalytic CO oxidation is unveiled on size-selected Pt-10 clusters deposited on two very different ultrathin (approximate to 0.5-0.7 nm thick) alumina films: (i) a highly ordered alumina obtained under ultra-high vacuum (UHV) by oxidation of the NiAl(110) surface and (ii) amorphous alumina obtained by atomic layer deposition (ALD) on a silicon chip that is a close model of real-world supports. Notably, when exposed to realistic reaction conditions, the Pt-10/UHV-alumina system undergoes a morphological transition in both the clusters and the substrate, and becomes closely akin to Pt-10/ALD-alumina, thus reconciling UHV-type surface-science and real-world experiments. The Pt-10 clusters, thoroughly characterized via combined experimental techniques and theoretical analysis, exhibit among the highest CO oxidation activity per Pt atom reported for CO oxidation catalysts, due to the interplay of ultra-small size and support effects. A coherent interdisciplinary picture then emerges for this catalytic system. C1 [Yin, Chunrong; Tyo, Eric C.; Vajda, Stefan] Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA. [Yin, Chunrong; Tyo, Eric C.; Vajda, Stefan] Argonne Natl Lab, Nanosci & Technol Div, Lemont, IL 60439 USA. [Negreiros, Fabio R.; Barcaro, Giovanni; Sementa, Luca; Fortunelli, Alessandro] CNR, ICCOM, Pisa, Italy. [Negreiros, Fabio R.; Barcaro, Giovanni; Sementa, Luca; Fortunelli, Alessandro] CNR, IPCF, Pisa, Italy. [Beniya, Atsushi; Isomura, Noritake; Watanabe, Yoshihide] Toyota Cent Res & Dev Labs Inc, Frontier Res Ctr, Nagakute, Aichi, Japan. [Bartling, Stephan; Meiwes-Broer, Karl-Heinz] Univ Rostock, Inst Phys, Rostock, Germany. [Seifert, Sonke] Argonne Natl Lab, Xray Sci Div, Lemont, IL USA. [Hirata, Hirohito] Toyota Motor Co Ltd, Adv Mat Engn Div, Shizuoka, Japan. [Nigam, Sandeep; Majumder, Chiranjib] Bhabha Atom Res Ctr, Div Chem, Bombay 400085, Maharashtra, India. [Fortunelli, Alessandro] CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA. RP Vajda, S (reprint author), Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA.; Vajda, S (reprint author), Argonne Natl Lab, Nanosci & Technol Div, Lemont, IL 60439 USA.; Fortunelli, A (reprint author), CNR, ICCOM, Pisa, Italy.; Fortunelli, A (reprint author), CNR, IPCF, Pisa, Italy.; Watanabe, Y (reprint author), Toyota Cent Res & Dev Labs Inc, Frontier Res Ctr, Nagakute, Aichi, Japan.; Fortunelli, A (reprint author), CALTECH, Mat & Proc Simulat Ctr, Pasadena, CA 91125 USA. EM e0827@mosk.tytlabs.co.jp; alessandro.fortunelli@cnr.it; vajda@anl.gov FU U.S. Department of Energy, BESMaterials Science and Engineering [DE-AC-02-06CH11357]; UChicago Argonne, LLC; US Department of Energy, Scientific User Facilities [DE-AC-02-06CH11357]; ERC-AG SEPON project; U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; European Social Fund (ESF); federal state Mecklenburg-Vorpommern within the project Nano4Hydrogen; Federal Ministry of Education and Research (BMBF) within the project Light2-Hydrogen; Deutsche Forschungsgemeinschaft (DFG) [SFB652] FX The work at the Argonne National Laboratory (C. Y., E. C. T., S. V.) was supported by the U.S. Department of Energy, BESMaterials Science and Engineering, under Contract DE-AC-02-06CH11357, with UChicago Argonne, LLC, the operator of Argonne National Laboratory. The work at the Advanced Photon Source (S. S.) was supported by the US Department of Energy, Scientific User Facilities under Contract DE-AC-02-06CH11357 with UChicago Argonne LLC, the operator of Argonne National Laboratory. The Argonne authors thank Drs Joseph Libera and Jeffrey Elam for performing the ALD alumina-coating of the silicon chips used for cluster deposition and Dr Sungsik Lee for his assistance at sample preparations. A. F. gratefully acknowledges support from the ERC-AG SEPON project and the 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. CM and SN are thankful to the members of the Computer Division, BARC, for their kind cooperation during this work. S. B. acknowledges funding by the European Social Fund (ESF), the federal state Mecklenburg-Vorpommern within the project Nano4Hydrogen, the Federal Ministry of Education and Research (BMBF) within the project Light2-Hydrogen, and the Deutsche Forschungsgemeinschaft (DFG) through the SFB652. Fruitful discussions with Drs Ingo Barke, Akansha Singh and Profs Prasenjit Sen and Hisato Yasumatsu are highly appreciated. NR 66 TC 0 Z9 0 U1 7 U2 7 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 10 BP 4923 EP 4931 DI 10.1039/c6ta10989f PG 9 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EN6XO UT WOS:000396146900021 ER PT J AU Khan, M Pathak, AK Mudryk, Y Gschneidner, KA Pecharsky, VK AF Khan, M. Pathak, A. K. Mudryk, Y. Gschneidner, K. A., Jr. Pecharsky, V. K. TI Anisotropy induced anomalies in Dy1-xTbxAl2 SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Article ID MAGNETIC-PROPERTIES AB The Dy1-xTbxAl2 alloys have been investigated by X-ray powder diffraction, heat capacity, and magnetic measurements. All samples exhibit cubic Laves phase crystal structure at room temperature but at T-C, DyAl2 and TbAl2 show tetragonal and rhombohedral distortions, respectively. First order phase transitions are observed below T-C (at the spin-reorientation transition, T-SR) in the alloys with 0.15 <= x <= 0.35. These transitions are signified by sharp heat capacity peaks and corresponding anomalies in the magnetization and ac magnetic susceptibility data. The observations are interpreted by taking into consideration the differences in easy magnetization directions of DyAl2 and TbAl2. Due to the competing magnetic structures, the anisotropy-related instability and magnetic frustrations are prominent in the Dy1-xTbxAl2 alloys at certain concentrations resulting in the first order transitions. C1 [Khan, M.; Pathak, A. K.; Mudryk, Y.; Gschneidner, K. A., Jr.; Pecharsky, V. K.] Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA. [Khan, M.] Miami Univ, Dept Phys, Oxford, OH 45056 USA. [Gschneidner, K. A., Jr.; Pecharsky, V. K.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. RP Pathak, AK (reprint author), Iowa State Univ, Ames Lab, US DOE, Ames, IA 50011 USA. EM pathak138@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. NR 30 TC 0 Z9 0 U1 2 U2 2 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7526 EI 2050-7534 J9 J MATER CHEM C JI J. Mater. Chem. C PY 2017 VL 5 IS 4 BP 896 EP 901 DI 10.1039/c6tc05384j PG 6 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA EM6LL UT WOS:000395424000015 ER PT J AU Gerdjikov, VS Saxena, A AF Gerdjikov, V. S. Saxena, A. TI Complete integrability of nonlocal nonlinear Schrodinger equation SO JOURNAL OF MATHEMATICAL PHYSICS LA English DT Article ID INVERSE SCATTERING TRANSFORM; SYSTEMS; FORMS AB Based on the completeness relation for the squared solutions of the Lax operator L, we show that a subset of nonlocal equations from the hierarchy of nonlocal nonlinear Schrodinger equations (NLS) is a completely integrable system. The spectral properties of the Lax operator indicate that there are two types of soliton solutions. The relevant action-angle variables are parametrized by the scattering data of the Lax operator. The notion of the symplectic basis, which directly maps the variations of the potential of L to the variations of the action-angle variables has been generalized to the nonlocal case. We also show that the inverse scattering method can be viewed as a generalized Fourier transform. Using the trace identities and the symplectic basis, we construct the hierarchy Hamiltonian structures for the nonlocal NLS equations. Published by AIP Publishing. C1 [Gerdjikov, V. S.] Bulgarian Acad Sci, Inst Nucl Res & Nucl Energy, 72 Tsarigradsko Chausee, Sofia 1784, Bulgaria. [Saxena, A.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Saxena, A.] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. RP Gerdjikov, VS (reprint author), Bulgarian Acad Sci, Inst Nucl Res & Nucl Energy, 72 Tsarigradsko Chausee, Sofia 1784, Bulgaria. EM gerjikov@inrne.bas.bg; avadh@lanl.gov FU U.S. Department of Energy FX This work was supported in part by the U.S. Department of Energy. We thank an anonymous referee for a careful reading of the manuscript and for useful suggestions. NR 25 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 0022-2488 EI 1089-7658 J9 J MATH PHYS JI J. Math. Phys. PD JAN PY 2017 VL 58 IS 1 AR 013502 DI 10.1063/1.4974018 PG 33 WC Physics, Mathematical SC Physics GA EM4JL UT WOS:000395279200036 ER PT J AU Bruck, AM Gannett, CN Bock, DC Smith, PF Marschilok, AC Takeuchi, KJ Takeuchi, ES AF Bruck, Andrea M. Gannett, Cara N. Bock, David C. Smith, Paul F. Marschilok, Amy C. Takeuchi, Kenneth J. Takeuchi, Esther S. TI The Electrochemistry of Fe3O4/Polypyrrole Composite Electrodes in Lithium-Ion Cells: The Role of Polypyrrole in Capacity Retention SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article; Proceedings Paper CT International Meeting on Lithium Batteries (IMLB) CY JUN, 2016 CL Chicago, IL ID CRYSTALLITE SIZE; BATTERIES; MAGNETITE; FE3O4; PERFORMANCE; MECHANISM; STATES; POLYMERIZATION; SPECTROSCOPY; NANOSPHERES AB Two series of magnetite (Fe3O4) composite electrodes, one group with and one group without added carbon, containing varying quantities of polypyrrole (PPy), and a non-conductive polyvinylidene difluoride (PVDF) binder were constructed and then analyzed using electrochemical and spectroscopic techniques. Galvanostatic cycling and alternating current (AC) impedance measurements were used in tandem to measure delivered capacity, capacity retention, and the related impedance at various stages of discharge and charge. Further, the reversibility of Fe3O4 to iron metal (FeO) conversion observed during discharge was quantitatively assessed ex-situ using X-ray Absorption Spectroscopy (XAS). The Fe3O4 composite containing the largest weight fraction of PPy (20 wt%) with added carbon demonstrated reduced irreversible capacity on initial cycles and improved cycling stability over 50 cycles, attributed to decreased reaction with the electrolyte in the presence of PPy. This study illustrated the beneficial role of PPy addition to Fe3O4 based electrodes was not strongly related to improved electrical conductivity, but rather to improved ion transport related to the formation of a more favorable surface electrolyte interphase (SEI). (C) The Author(s) 2016. Published by ECS. All rights reserved. C1 [Bruck, Andrea M.; Smith, Paul F.; Marschilok, Amy C.; Takeuchi, Kenneth J.; Takeuchi, Esther S.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11790 USA. [Gannett, Cara N.] SUNY Coll Geneseo, Dept Chem, Geneseo, NY 14454 USA. [Gannett, Cara N.] SUNY Stony Brook, Ctr Inclus Educ, Stony Brook, NY 11794 USA. [Bock, David C.; Takeuchi, Esther S.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Marschilok, Amy C.; Takeuchi, Kenneth J.; Takeuchi, Esther S.] SUNY Stony Brook, Dept Mat Sci & Chem Engn, Stony Brook, NY 11790 USA. RP Marschilok, AC; Takeuchi, KJ; Takeuchi, ES (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11790 USA.; Takeuchi, ES (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA.; Marschilok, AC; Takeuchi, KJ; Takeuchi, ES (reprint author), SUNY Stony Brook, Dept Mat Sci & Chem Engn, Stony Brook, NY 11790 USA. EM amy.marschilok@stonybrook.edu; kenneth.takeuchi.1@stonybrook.edu; esther.takeuchi@stonybrook.edu FU Center for Mesoscale Transport Properties, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012673]; National Science Foundation Graduate Research Fellowship [1109408]; National Science Foundation FX This work was supported as part of the Center for Mesoscale Transport Properties, an Energy Frontier Research Center supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under award #DE-SC0012673 for financial support. This research used resources of the Cornell High Energy Synchrotron Source (CHESS) beamline F3. A. M. B. acknowledges the support of the National Science Foundation Graduate Research Fellowship under grant No. 1109408. C.N.G. acknowledges support from the National Science Foundation funded Research Experience for Undergraduates Site: Nanotechnology for Health, Energy and the Environment at Stony Brook University. 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 35 TC 0 Z9 0 U1 2 U2 2 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 2017 VL 164 IS 1 BP A6260 EP A6267 DI 10.1149/2.0361701jes PG 8 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA EL3GU UT WOS:000394508400041 ER PT J AU Gilbert, JA Bareno, J Spila, T Trask, SE Miller, DJ Polzin, BJ Jansen, AN Abraham, DP AF Gilbert, James A. Bareno, Javier Spila, Timothy Trask, Stephen E. Miller, Dean J. Polzin, Bryant J. Jansen, Andrew N. Abraham, Daniel P. TI Cycling Behavior of NCM523/Graphite Lithium-Ion Cells in the 3-4.4 V Range: Diagnostic Studies of Full Cells and Harvested Electrodes SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article; Proceedings Paper CT International Meeting on Lithium Batteries (IMLB) CY JUN, 2016 CL Chicago, IL ID LINI0.5CO0.2MN0.3O2 CATHODE MATERIAL; DIFFERENTIAL VOLTAGE ANALYSES; OXIDE POSITIVE ELECTRODE; HIGH-POWER; ELECTROCHEMICAL PERFORMANCE; GRAPHITE-ELECTRODES; NEGATIVE ELECTRODES; BATTERIES; LI; FADE AB Energy density of full cells containing layered-oxide positive electrodes can be increased by raising the upper cutoff voltage above the present 4.2 V limit. In this article we examine aging behavior of cells, containing LiNi0.5Co0.2Mn0.3O2 (NCM523)-based positive and graphite-based negative electrodes, which underwent up to similar to 400 cycles in the 3-4.4 Vrange. Electrochemistry results from electrodes harvested from the cycled cells were obtained to identify causes of cell performance loss; these results were complemented with data from X-ray photoelectron spectroscopy (XPS) and secondary ion mass spectroscopy (SIMS) measurements. Our experiments indicate that the full cell capacity fade increases linearly with cycle number and results from irreversible lithium loss in the negative electrode solid electrolyte interphase (SEI) layer. The accompanying electrode potential shift reduces utilization of active material in both electrodes and causes the positive electrode to cycle at higher states-of-charge. Full cell impedance rise on aging arises primarily at the positive electrode and results mainly from changes at the electrode-electrolyte interface; the small growth in negative electrode impedance reflects changes in the SEI layer. Our results indicate that cell performance loss could be mitigated by modifying the electrode-electrolyte interfaces through use of appropriate electrode coatings and/or electrolyte additives. (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 [Gilbert, James A.; Bareno, Javier; Trask, Stephen E.; Miller, Dean J.; Polzin, Bryant J.; Jansen, Andrew N.; Abraham, Daniel P.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Spila, Timothy] Univ Illinois, Urbana, IL 61801 USA. RP Abraham, DP (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM abraham@anl.gov FU U.S. Department of Energy's Vehicle Technologies Program (DOE-VTP); U.S. Department of Energy, Office of Basic Energy Sciences; U.S. Department of Energy Office of Science [DE-AC02-06CH11357] FX Support from the U.S. Department of Energy's Vehicle Technologies Program (DOE-VTP), specifically from Peter Faguy and Dave Howell, is gratefully acknowledged. The electrodes and cells used in this article were fabricated at Argonne's Cell Analysis, Modeling and Prototyping (CAMP) Facility. The oxide and graphite particle size analyses were conducted at Argonne's Materials Engineering Research Facility (MERF). The XPS data were acquired at Argonne's Post-Test Facility. All three facilities are supported within the core funding of the Applied Battery Research (ABR) for Transportation Program. We are grateful to Matilda Klett and to team members of the HE-HV program at Argonne and Oak Ridge National Laboratories for their suggestions. The SIMS data were collected at the Frederick Seitz Materials Research Laboratory Central Facilities, University of Illinois at Urbana-Champaign. The SEM examination was conducted at the Electron Microscopy Center in the Center for Nanoscale Materials, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences. We are grateful to the Dahn group for use of the Dalhousie University Differential Voltage Analysis Program used to calculate electrode potential shifts from the dV/dQ data.; 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 U.S. Government retains for itself, and others acting on its behalf, a paidup nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. NR 67 TC 1 Z9 1 U1 3 U2 3 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 2017 VL 164 IS 1 BP A6054 EP A6065 DI 10.1149/2.0081701jes PG 12 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA EL3GU UT WOS:000394508400013 ER PT J AU Huie, MM Bock, DC Zhong, Z Bruck, AM Yin, JF Takeuchi, ES Takeuchi, KJ Marschilok, AC AF Huie, Matthew M. Bock, David C. Zhong, Zhong Bruck, Andrea M. Yin, Jiefu Takeuchi, Esther S. Takeuchi, Kenneth J. Marschilok, Amy C. TI Rate Dependent Multi-Mechanism Discharge of Ag0.50VOPO4 center dot 1.8H(2)O: Insights from In Situ Energy Dispersive X-ray Diffraction SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article; Proceedings Paper CT International Meeting on Lithium Batteries (IMLB) CY JUN, 2016 CL Chicago, IL ID VANADIUM PHOSPHORUS OXIDE; IRON PHOSPHATE BATTERIES; ELECTROCHEMICAL REDUCTION; ABSORPTION SPECTROSCOPY; CATHODE MATERIAL; LIFEPO4 ELECTRODES; ION BATTERIES; IMPACTS; CHARGE; VISUALIZATION AB Ag0.50VOPO4 center dot 1.8H(2)O (silver vanadium phosphate, SVOP) demonstrates a counterintuitive higher initial loaded voltage under higher discharge current. Energy dispersive X-ray diffraction (EDXRD) from synchrotron radiation was used to create tomographic profiles of cathodes at various depths of discharge for two discharge rates. SVOP displays two reduction mechanisms, reduction of a vanadium center accompanied by lithiation of the structure, or reduction-displacement of a silver cation to form silver metal. In-situ EDXRD provides the opportunity to observe spatially resolved changes to the parent SVOP crystal and formation of Ag-0 during reduction. At a C/170 discharge rate V5+ reduction is the preferred initial reaction resulting in higher initial loaded voltage. At a discharge rate of C/400 reduction of Ag+ with formation of conductive Ag-0 occurs earlier during discharge. Discharge rate also affects the spatial location of reduction products. The faster discharge rate initiates reduction close to the current collector with non-uniform distribution of silver metal resulting in isolated cathode areas. The slower rate develops a more homogenous distribution of reduced SVOP and silver metal. This study illuminates the roles of electronic and ionic conductivity limitations within a cathode at the mesoscale and how they impact the course of reduction processes and loaded voltage. (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 [Huie, Matthew M.; Takeuchi, Esther S.; Takeuchi, Kenneth J.; Marschilok, Amy C.] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA. [Bock, David C.; Zhong, Zhong; Takeuchi, Esther S.] Brookhaven Natl Lab, Energy Sci Directorate, Upton, NY 11973 USA. [Bruck, Andrea M.; Yin, Jiefu; Takeuchi, Esther S.; Takeuchi, Kenneth J.; Marschilok, Amy C.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. RP Takeuchi, ES; Takeuchi, KJ; Marschilok, AC (reprint author), SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA.; Takeuchi, ES (reprint author), Brookhaven Natl Lab, Energy Sci Directorate, Upton, NY 11973 USA.; Takeuchi, ES; Takeuchi, KJ; Marschilok, AC (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. EM esther.takeuchi@stonybrook.edu; kenneth.takeuchi.1@stonybrook.edu; amy.marschilok@stonybrook.edu FU U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012673]; DOE Office of Science [DE-AC02-06CH11357]; National Synchrotron Light Source II, Brookhaven National Laboratory under DOE [DE-SC0012704]; National Science Foundation [1109408] FX The authors acknowledge the Center for Mesoscale Transport Properties, an Energy Frontier Research Center supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under award #DE-SC0012673 for financial support. 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. Use of APS Beamline 6-BM is partially supported by the National Synchrotron Light Source II, Brookhaven National Laboratory, under DOE Contract No. DE-SC0012704. MMH acknowledges that this material is based upon work supported by the National Science Foundation Graduate Research Fellowship Program under grant No. 1109408. NR 50 TC 0 Z9 0 U1 3 U2 3 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 2017 VL 164 IS 1 BP A6007 EP A6016 DI 10.1149/2.0011701jes PG 10 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA EL3GU UT WOS:000394508400007 ER PT J AU Jones, RE Gittleson, FS Templeton, JA Ward, DK AF Jones, R. E. Gittleson, F. S. Templeton, J. A. Ward, D. K. TI A Simple Model for Interpreting the Reaction-Diffusion Characteristics of Li-Air Batteries SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article; Proceedings Paper CT International Meeting on Lithium Batteries (IMLB) CY JUN, 2016 CL Chicago, IL ID STATIONARY ELECTRODE POLAROGRAPHY; RING-DISC ELECTRODE; LI-O-2 BATTERIES; OXYGEN DIFFUSION; POROUS CATHODES; SUPEROXIDE ION; PERFORMANCE; CAPACITY; OPTIMIZATION; LIMITATIONS AB With the goal of creating a model of a Li-air battery that is consistent with voltammetry data, we develop a full battery model capable of giving insight into details of cell operation otherwise inaccessible to common experimental techniques. With this model, we investigate the dependence of the current on: the diffusion characteristics of the electrolyte, the solubility of the ambient oxygen, the structure of the cathode, and aspects of the primary surface reaction. We explore modifications to a basic reaction-diffusion model of a full cell that bring better agreement with experimental data, including gas-electrolyte surface limited diffusion and a partially active cathode. We discuss how the basic form of the model and the simulated reaction and concentration profiles affect cell dynamics. (C) The Author(s) 2017. Published by ECS. All rights reserved. C1 [Jones, R. E.; Gittleson, F. S.; Templeton, J. A.; Ward, D. K.] Sandia Natl Labs, Livermore, CA 94551 USA. RP Jones, RE (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA. EM rjones@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors appreciate the sustained support and guidance of Marie Kane (Sandia). Sandia 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 No. DE-AC04-94AL85000. NR 49 TC 0 Z9 0 U1 1 U2 1 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 2017 VL 164 IS 1 BP A6422 EP A6430 DI 10.1149/2.0641701jes PG 9 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA EL3GU UT WOS:000394508400064 ER PT J AU Klett, M Gilbert, JA Pupek, KZ Trask, SE Abraham, DP AF Klett, Matilda Gilbert, James A. Pupek, Krzysztof Z. Trask, Stephen E. Abraham, Daniel P. TI Layered Oxide, Graphite and Silicon-Graphite Electrodes for Lithium-Ion Cells: Effect of Electrolyte Composition and Cycling Windows SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article; Proceedings Paper CT International Meeting on Lithium Batteries (IMLB) CY JUN, 2016 CL Chicago, IL ID FLUOROETHYLENE CARBONATE FEC; NEGATIVE ELECTRODES; BATTERY ANODES; VINYLENE CARBONATE; POLYMER BINDERS; CAPACITY FADE; NANO-SILICON; FULL CELLS; PERFORMANCE; INTERPHASE AB The electrochemical performance of cells with a Li-1.03(Ni0.5Co0.2Mn0.3)(0.97)O-2 (NCM523) positive electrode and a blended silicon-graphite (Si-Gr) negative electrode are investigated using various electrolyte compositions and voltage cycling windows. Voltage profiles of the blended Si-Gr electrode show a superposition of graphite potential plateaus on a sloped Si profile with a large potential hysteresis. The effect of this hysteresis is seen in the cell impedance versus voltage data, which are distinctly different for the charge and discharge cycles. We confirm that the addition of compounds, such as vinylene carbonate (VC) and fluoroethylene carbonate (FEC) to the baseline 1.2 M LiPF6 in ethylene carbonate (EC): ethyl methyl carbonate (EMC) (3: 7 w/w) electrolyte, improves cell capacity retention with higher retention seen at higher additive contents. We show that reducing the lower cutoff voltage (LCV) of full cells to 2.5 V increases the Si-Gr electrode potential to 1.12 V vs. Li/Li+; this relatively-high delithiation potential correlates with the lower capacity retention displayed by the cell. Furthermore, we show that raising the upper cutoff voltage (UCV) can increase cell energy density without significantly altering capacity retention over 100 charge-discharge cycles. (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 [Klett, Matilda; Gilbert, James A.; Pupek, Krzysztof Z.; Trask, Stephen E.; Abraham, Daniel P.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Abraham, DP (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM abraham@anl.gov FU Galo Foundation; Royal Swedish Academy of Engineering Sciences; Office of Vehicle Technologies at the U.S. Department of Energy; U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX M. K. acknowledges the generous grants from The Galo Foundation and The Royal Swedish Academy of Engineering Sciences (IVA) that enabled her research at Argonne National Laboratory. The work was also supported by the Office of Vehicle Technologies at the U.S. Department of Energy; we are especially grateful to Peter Faguy and Dave Howell for their programmatic support. The electrodes and cells used in this article were fabricated at Argonne's Cell Analysis, Modeling and Prototyping (CAMP) Facility; we are grateful to A. Jansen and B. Polzin for their inputs to this work. The electrolytes were prepared at Argonne's Materials Engineering Research Facility (MERF); we are grateful to G. Krumdick and T. Dzwiniel for their support. Both the CAMP and MERF facilities are supported within the core funding of the Applied Battery Research (ABR) for Transportation Program. We acknowledge our many colleagues at Argonne and elsewhere for their assistance during the course of this study.; This 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 U.S. Government retains for itself, and others acting on its behalf, a paid-up nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. NR 40 TC 1 Z9 1 U1 10 U2 10 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 2017 VL 164 IS 1 BP A6095 EP A6102 DI 10.1149/2.0131701jes PG 8 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA EL3GU UT WOS:000394508400018 ER PT J AU Lee, JZ Wang, ZY Xin, HLL Wynn, TA Meng, YS AF Lee, Jungwoo Z. Wang, Ziying Xin, Huolin L. Wynn, Thomas A. Meng, Ying Shirley TI Amorphous Lithium Lanthanum Titanate for Solid-State Microbatteries SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article; Proceedings Paper CT International Meeting on Lithium Batteries (IMLB) CY JUN, 2016 CL Chicago, IL ID PULSED-LASER DEPOSITION; THIN-FILMS; IONIC-CONDUCTIVITY; BATTERIES; OXIDES; ELECTRODES; PLD AB Lithium lanthanum titanate (LLTO) is a promising solid state electrolyte for solid state batteries due to its demonstrated high bulk ionic conductivity. However, crystalline LLTO has a relatively low grain boundary conductivity, limiting the overall material conductivity. In this work, we investigate amorphous LLTO (a-LLTO) thin films grown by pulsed laser deposition (PLD). By controlling the background pressure and temperature we are able to optimize the ionic conductivity to 3 x 10(-4) S/cm and electronic conductivity to 5 x 10(-11) S/cm. XRD, TEM, and STEM/EELS analysis confirm that the films are amorphous and indicate that oxygen background gas is necessary during the PLD process to decrease the oxygen vacancy concentration, decreasing the electrical conductivity. Amorphous LLTO is deposited onto high voltage LiNi0.5Mn1.5O4 (LNMO) spinel cathode thin films and cycled up to 4.8 V vs. Li showing excellent capacity retention. These results demonstrate that a-LLTO has the potential to be integrated into high voltage thin film batteries. (C) The Author(s) 2016. Published by ECS. All rights reserved. C1 [Lee, Jungwoo Z.; Wang, Ziying; Meng, Ying Shirley] Univ Calif San Diego, Dept NanoEngn, La Jolla, CA 92093 USA. [Xin, Huolin L.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Wynn, Thomas A.; Meng, Ying Shirley] Univ Calif San Diego, Mat Sci & Engn Program, La Jolla, CA 92093 USA. RP Meng, YS (reprint author), Univ Calif San Diego, Dept NanoEngn, La Jolla, CA 92093 USA.; Meng, YS (reprint author), Univ Calif San Diego, Mat Sci & Engn Program, La Jolla, CA 92093 USA. EM shmeng@ucsd.edu FU U. S. Department of Energy, Office of Basic Energy Sciences [DE-SC0002357]; U. S. DOE Office of Science Facility, at Brookhaven National Laboratory [DE-SC0012704]; National Science Foundation [ECCS-1542148]; National Science Foundation Major Research Instrumentation Program [CHE-1338173]; NIH; Eugene Cota-Robles Fellowship Program of the University of California San Diego FX The authors thank Cyrus S. Rustomji for fruitful discussion and use of environmental chamber. This work is supported by the U. S. Department of Energy, Office of Basic Energy Sciences, under Award Number DE-SC0002357. This research used resources of the Center for Functional Nanomaterials, which is a U. S. DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704. This work was performed in part at the San Diego Nanotechnology Infrastructure (SDNI), a member of the National Nanotechnology Coordinated Infrastructure, which is supported by the National Science Foundation (grant ECCS-1542148). XRD and XPS were performed at the UC Irvine Materials Research Institute (IMRI) using instrumentation funded in part by the National Science Foundation Major Research Instrumentation Program under grant no. CHE-1338173. We acknowledge the use of the UCSD Cryo-Electron Microscopy Facility which is supported by NIH grants to Dr. Timothy S. Baker and a gift from the Agouron Institute to UCSD. J. L. acknowledges support from the Eugene Cota-Robles Fellowship Program of the University of California San Diego. NR 32 TC 0 Z9 0 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 2017 VL 164 IS 1 BP A6268 EP A6273 DI 10.1149/2.0411701jes PG 6 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA EL3GU UT WOS:000394508400042 ER PT J AU Sazhin, SV Dufek, EJ Gering, KL AF Sazhin, S. V. Dufek, E. J. Gering, K. L. TI Enhancing Li-Ion Battery Safety by Early Detection of Nascent Internal Shorts SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article; Proceedings Paper CT International Meeting on Lithium Batteries (IMLB) CY JUN, 2016 CL Chicago, IL ID TRIPHENYL PHOSPHATE; SHORT-CIRCUIT; CELLS; ELECTROLYTES; COSOLVENTS; MANAGEMENT; VEHICLES AB Catastrophic failure concerns of Li-ion batteries create anxiety in electric vehicle and energy storage markets. Currently, no fast method to forecast catastrophic failure has existed for lithium ion or other battery types. This work presents a solution by very early detection of nascent internal shorts that are precursors of catastrophic failure. The new metric, the self-discharge current, which is determined under potentiostatic conditions at a slight discharge overvoltage, is proposed as a fast metric for detection of shorts and assessment of battery safety that can be completed in minutes. The assessment time for self-discharge analysis can be further shortened by at least two times using a sigmoidal model that displays only 5.6% variation from experimental values. The method is non-invasive and applicable to any battery chemistry or design. It can be easily adapted to any battery management system for monitoring battery state of health at any time and at any battery state of charge. The technology based on this method can be used in electric drive vehicles, stationary energy storage, military, aeronautic, as final control in battery production, for first responders in electric vehicle accidents, and many other applications. (C) The Author(s) 2016. Published by ECS. All rights reserved. C1 [Sazhin, S. V.; Dufek, E. J.] Idaho Natl Lab, Dept Energy Storage & Adv Vehicles, Idaho Falls, ID 83415 USA. [Gering, K. L.] Idaho Natl Lab, Dept Biol & Chem Proc, Idaho Falls, ID 83415 USA. RP Sazhin, SV (reprint author), Idaho Natl Lab, Dept Energy Storage & Adv Vehicles, Idaho Falls, ID 83415 USA. EM sergiy.sazhin@inl.gov FU Laboratory Directed Research and Development program at Idaho National Laboratory under U. S. Department of Energy Idaho Operations Office [DE-AC07-05ID14517]; U. S. Department of Energy [DE-AC07-05ID14517] FX Work was supported through the Laboratory Directed Research and Development program at Idaho National Laboratory under U. S. Department of Energy Idaho Operations Office Contract No. DE-AC07-05ID14517. This manuscript has been authored by Battelle Energy Alliance, LLC under Contract No. DE-AC07-05ID14517 with the U. S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. NR 31 TC 0 Z9 0 U1 1 U2 1 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 2017 VL 164 IS 1 BP A6281 EP A6287 DI 10.1149/2.0431701jes PG 7 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA EL3GU UT WOS:000394508400045 ER PT J AU Sun, K Cama, CA DeMayo, RA Bock, DC Tong, X Su, D Marschilok, AC Takeuchi, KJ Takeuchi, ES Gan, H AF Sun, Ke Cama, Christina A. DeMayo, Rachel A. Bock, David C. Tong, Xiao Su, Dong Marschilok, Amy C. Takeuchi, Kenneth J. Takeuchi, Esther S. Gan, Hong TI Interaction of FeS2 and Sulfur in Li-S Battery System SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article; Proceedings Paper CT International Meeting on Lithium Batteries (IMLB) CY JUN, 2016 CL Chicago, IL ID POLYSULFIDE; CATHODES; PERFORMANCE; REDOX AB Many transition metal sulfides are electronically conductive, electrochemically active and reversible in reactions with lithium. However, the application of transition metal sulfides as sulfur cathode additives in lithium-sulfur (Li-S) batteries has not been fully explored. In this study, Pyrite (FeS2) is studied as a capacity contributing conductive additive in sulfur cathode for Li-S batteries. Electrochemically discharging the S-FeS2 composite electrodes to 1.0 V activates the FeS2 component, contributing to the improved Li-S cell discharge energy density. However, direct activation of the FeS2 component in a fresh S-FeS2 cell results in a significant shuttling effect in the subsequent charging process, preventing further cell cycling. The slight FeS2 solubility in electrolyte and its activation alone in S-FeS2 cells are not the root causes of the severe shuttling effect. The observed severe shuttling effect is strongly correlated to the 1st charging of the activated S-FeS2 electrode that promotes iron dissolution in electrolyte and the deposition of electronically conductive FeS on the anode SEI. Pre-cycling of the S-FeS2 cell prior to the FeS2 activation or the use of LiNO3 electrolyte additive help to prevent the severe shuttling effect and allow the cell to cycle between 2.6 V to 1.0 V with an extra capacity contribution from the FeS2 components. However, a more effective method of anode pre-passivation is still needed to fully protect the lithium surface from FeS deposition and allow the S-FeS2 electrode to maintain high energy density over extended cycles. A mechanism explaining the observed phenomena based on the experimental data is proposed and discussed. (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 [Sun, Ke; Bock, David C.; Takeuchi, Esther S.; Gan, Hong] Brookhaven Natl Lab, Energy Sci Directorate, Upton, NY 11973 USA. [Cama, Christina A.; DeMayo, Rachel A.; Marschilok, Amy C.; Takeuchi, Kenneth J.; Takeuchi, Esther S.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Tong, Xiao; Su, Dong] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Marschilok, Amy C.; Takeuchi, Kenneth J.; Takeuchi, Esther S.] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA. RP Gan, H (reprint author), Brookhaven Natl Lab, Energy Sci Directorate, Upton, NY 11973 USA. EM hgan@bnl.gov FU U.S. Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy under the Advanced Battery Materials Research (BMR) program [DE-SC0012704]; DOE, Office of Basic Energy Sciences [DE-SC0012704] FX This work is supported by the U.S. Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy under the Advanced Battery Materials Research (BMR) program, Contract No. DE-SC0012704. Part of this work has been carried out at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the DOE, Office of Basic Energy Sciences, under contract DE-SC0012704. NR 26 TC 0 Z9 0 U1 10 U2 10 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 2017 VL 164 IS 1 BP A6039 EP A6046 DI 10.1149/2.0041701jes PG 8 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA EL3GU UT WOS:000394508400011 ER PT J AU Tornheim, A He, MN Su, CC Zhang, ZC AF Tornheim, Adam He, Meinan Su, Chi-Cheung Zhang, Zhengcheng TI The Role of Additives in Improving Performance in High Voltage Lithium-Ion Batteries with Potentiostatic Holds SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article; Proceedings Paper CT International Meeting on Lithium Batteries (IMLB) CY JUN, 2016 CL Chicago, IL ID COBALT MANGANESE OXIDE; VINYLENE CARBONATE; FLUORINATED ELECTROLYTES; HIGH-TEMPERATURE; TRIS(TRIMETHYLSILYL) PHOSPHITE; ELECTROCHEMICAL PERFORMANCE; SPINEL LINI0.5MN1.5O4; ELEVATED-TEMPERATURE; BIS(OXALATO) BORATE; ETHYLENE CARBONATE AB In this work, various electrolyte additives designed for enhanced performance at high voltages were evaluated with elevated temperature potentiostatic holds with LiNi0.5Co0.2Mn0.3/Li4Ti5O12 full cells to determine their effect on the high voltage stability. Of the additives investigated, many showed increased oxidation current through the 60 hour potentiostatic holds test, and adversely affected both the capacity retention and interfacial impedance. Improved high voltage performance was observed with two additives, vinylene carbonate (VC) and 1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoropropyl ether (TTE), which was attributed to two different mechanisms of improvement. This work investigates some conclusions in the available literature of an additive molecule that decomposes on the charged cathode surface and passivates the surface against electrolyte oxidation. (C) The Author(s) 2017. Published by ECS. All rights reserved. C1 [Tornheim, Adam; He, Meinan; Su, Chi-Cheung; Zhang, Zhengcheng] Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA. RP Zhang, ZC (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA. EM zzhang@anl.gov FU Vehicle Technologies Program, Hybrid and Electric Systems; 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 60 TC 0 Z9 0 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 2017 VL 164 IS 1 BP A6366 EP A6372 DI 10.1149/2.0471701jes PG 7 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA EL3GU UT WOS:000394508400056 ER PT J AU Zhang, BJ Smith, PF Lee, SY Wu, LJ Zhu, YM Takeuchi, ES Marschilok, AC Takeuchi, KJ AF Zhang, Bingjie Smith, Paul F. Lee, Seung-Yong Wu, Lijun Zhu, Yimei Takeuchi, Esther S. Marschilok, Amy C. Takeuchi, Kenneth J. TI Tailoring the Ag+ Content within the Tunnels and on the Exposed Surfaces of alpha-MnO2 Nanowires: Impact on Impedance and Electrochemistry SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY LA English DT Article; Proceedings Paper CT International Meeting on Lithium Batteries (IMLB) CY JUN, 2016 CL Chicago, IL ID VANADIUM PHOSPHORUS OXIDE; LITHIUM-ION BATTERIES; X-RAY-DIFFRACTION; SILVER HOLLANDITE; CRYSTALLITE SIZE; LI-ION; SYNTHETIC CONTROL; PERFORMANCE; COMPOSITE; AG2VO2PO4 AB Efficient conduction of both electrons and cations (e.g., Li+) has a profound effect on the current and capacity of lithium-based batteries. With this study, we focus on cathode effects, with the preparation of pure silver hollandite materials with variable silver ion content within (intra-tunnel) and on the surface of alpha-MnO2 tunneled materials, followed by the measurement and analysis of impedance and electrochemistry data. Specifically, pure AgxMn8O16-y materials with low (x = 1.13) and high (x = 1.54) intra-tunnel silver content are compared with AgxMn8O16-y center dot aAg(2)O (a = 0.25, 0.63, 1.43) composites prepared via a new Ag2O coating strategy. When the Ag2O (a = 0, 0.25) content is low, the material with higher intra-tunnel silver (x = 1.53) content delivers up to similar to 5-fold higher capacity accounted for by a similar to 10-fold lower impedance than its lower intra-tunnel silver (x = 1.13) counterpart. In the presence of high Ag2O content (a = 0.63, 1.43), both composites exhibit comparable impedance but the lower intra-tunnel silver (x = 1.13) composite delivers up to similar to 1.5-fold higher capacity than higher intra-tunnel silver composite, highlighting the key role of Li+ transport under those conditions. Our results demonstrate material design strategies which can significantly increase electronic and ionic conductivities. (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 [Zhang, Bingjie; Smith, Paul F.; Takeuchi, Esther S.; Marschilok, Amy C.; Takeuchi, Kenneth J.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Lee, Seung-Yong; Wu, Lijun; Zhu, Yimei; Takeuchi, Esther S.] Brookhaven Natl Lab, Energy Sci Directorate, Upton, NY 11973 USA. [Takeuchi, Esther S.; Marschilok, Amy C.; Takeuchi, Kenneth J.] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA. RP Takeuchi, ES; Marschilok, AC; Takeuchi, KJ (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA.; Takeuchi, ES (reprint author), Brookhaven Natl Lab, Energy Sci Directorate, Upton, NY 11973 USA.; Takeuchi, ES; Marschilok, AC; Takeuchi, KJ (reprint author), SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA. EM esther.takeuchi@stonybrook.edu; amy.marschilok@stonybrook.edu; kenneth.takeuchi.1@stonybrook.edu FU Center for Mesoscale Transport Properties, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012673]; U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Science and Engineering [DE-SC0012704] FX This research was supported by the Center for Mesoscale Transport Properties, an Energy Frontier Research Center supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under award #DE-SC0012673. TEM work was supported by the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Science and Engineering, under Contract No. DE-SC0012704. NR 32 TC 0 Z9 0 U1 1 U2 1 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 2017 VL 164 IS 1 BP A6163 EP A6170 DI 10.1149/2.0261701jes PG 8 WC Electrochemistry; Materials Science, Coatings & Films SC Electrochemistry; Materials Science GA EL3GU UT WOS:000394508400028 ER PT J AU Khanafer, K Aithal, SM Assad, ME Pop, I AF Khanafer, Khalil Aithal, S. M. Assad, Mamdouh E. Pop, Ioan TI Flow and Heat Transfer in a Driven Cavity with Two Cylinders SO JOURNAL OF THERMOPHYSICS AND HEAT TRANSFER LA English DT Article ID SPENT-FUEL ASSEMBLIES; MIXED CONVECTION FLOW; DIFFERENT VERTICAL LOCATIONS; SATURATED POROUS-MEDIUM; NATURAL-CONVECTION; CIRCULAR-CYLINDER; SQUARE ENCLOSURE; BOTTOM WALL AB Mixed convection in a lid-driven square cavity with symmetrically placed circular cylinders is studied numerically. The effect of thermal boundary conditions imposed on the two cylinders and the location of the two cylinders on the fluid-flow and heat transfer characteristics within the cavity is studied for a range of Richardson numbers at a fixed Reynolds number. Detailed analyses of velocity and temperature distributions are presented with isotherms, streamlines, and the local Nusselt number. The effect of the varying Richardson number on the local Nusselt number along the walls of the cavity and the circular cylinders is presented for the different thermal boundary conditions and cylinder locations considered in this work. It is seen that changing the boundary condition on one of the cylinders from isothermal to adiabatic has minimal effect on the distribution of the local Nusselt number on the wall and the hot cylinder. The present results show that the locations of hot and cold cylinders along the vertical direction have a significant effect on streamlines, isotherms, and the local Nusselt number. C1 [Khanafer, Khalil; Assad, Mamdouh E.] Australian Coll Kuwait, Dept Mech Engn, Safat 13015, Kuwait. [Aithal, S. M.] Argonne Natl Lab, Comp Environm & Life Sci, Lemont, IL 60439 USA. [Pop, Ioan] Univ Babes Bolyai, Dept Math, Fac Math & Comp Sci, R-400084 Cluj Napoca, Romania. [Khanafer, Khalil] Univ Michigan, Dept Biomed Engn, Ann Arbor, MI 48109 USA. RP Khanafer, K (reprint author), Australian Coll Kuwait, Dept Mech Engn, Safat 13015, Kuwait.; Khanafer, K (reprint author), Univ Michigan, Dept Biomed Engn, Ann Arbor, MI 48109 USA. EM k.khanafer@ack.edu.kw NR 34 TC 0 Z9 0 U1 0 U2 0 PU AMER INST AERONAUTICS ASTRONAUTICS PI RESTON PA 1801 ALEXANDER BELL DRIVE, STE 500, RESTON, VA 22091-4344 USA SN 0887-8722 EI 1533-6808 J9 J THERMOPHYS HEAT TR JI J. Thermophys. Heat Transf. PD JAN PY 2017 VL 31 IS 1 BP 99 EP 108 DI 10.2514/1.T4744 PG 10 WC Thermodynamics; Engineering, Mechanical SC Thermodynamics; Engineering GA EM1UK UT WOS:000395102400010 ER PT J AU Panchal, KV Abraham, S Roy, A Ekkad, SV Ng, W Lohaus, AS Crawford, ME AF Panchal, Kapil V. Abraham, Santosh Roy, Arnab Ekkad, Srinath V. Ng, Wing Lohaus, Andrew S. Crawford, Michael E. TI Effect of Endwall Contouring on a Transonic Turbine Blade Passage: Heat Transfer Performance SO JOURNAL OF TURBOMACHINERY-TRANSACTIONS OF THE ASME LA English DT Article ID END WALL DESIGN AB Effect of turbine endwall contouring on its aerodynamic performance has been widely studied, but only a few studies are available in the open literature investigating its effect on heat transfer performance; especially at transonic exit Mach number conditions. In this paper, we report a study of effect of contouring on endwall heat transfer performance of a high-turning high-pressure (HP) turbine blade passage operating under transonic exit conditions. The paper describes comparison of heat transfer performance of two contoured endwall geometries, one aerodynamically optimized (AO) and the other heat transfer optimized (HTO), with a baseline, noncontoured geometry. The endwall geometries were experimentally investigated at Virginia Tech's transient, blow down, transonic linear cascade facility at three exit Mach numbers, M-ex = 0.71, 0.88(design) and 0.95, for their heat transfer performance. Endwall surface temperatures were measured using infrared (IR) thermography and local heat transfer coefficient (HTC) values were calculated using measured temperatures. A camera matrix model-based data postprocessing technique was developed to relate the two-dimensional images captured by IR camera to three-dimensional endwall contours. The measurement technique and the methodology for postprocessing of the heat transfer coefficient data have been presented in detail. Discussion and interpretation of experimental results have been augmented using aerodynamic CFD simulations of the geometries. Both the contoured endwalls demonstrated a significant reduction in the overall average heat transfer coefficient values of the order of 10%. The surface Stanton number distributions also indicated a reduction in the level of hot spots for most of the endwall surface. However, at some locations an increase was also observed, especially in the area near the leading edge (LE). The results indicate that the endwall contouring could significantly improve heat transfer performance of turbine passages. C1 [Panchal, Kapil V.] Elliott Grp, 901 North Fourth St,CB200, Jeannette, PA 15644 USA. [Abraham, Santosh] Siemens Energy Inc, 5101 Westinghouse Blvd, Charlotte, NC 28273 USA. [Roy, Arnab; Ng, Wing] Virginia Tech, Dept Mech Engn, 425 Goodwin Hall 0238,635 Prices Fork Rd, Blacksburg, VA 24061 USA. [Ekkad, Srinath V.] Dept Mech Engn, 301 Burruss Hall,800 Drillfield Dr, Blacksburg, VA 24061 USA. [Lohaus, Andrew S.] Siemens Energy Inc, 4400 Alafaya Trail, Orlando, FL 32789 USA. [Crawford, Michael E.] Siemens Energy Inc, 11842 Corp Blvd, Orlando, FL 32817 USA. [Roy, Arnab] Natl Energy Technol Lab, Morgantown, WV 26507 USA. RP Panchal, KV (reprint author), Elliott Grp, 901 North Fourth St,CB200, Jeannette, PA 15644 USA. EM kpanchal@elliott-turbo.com; santosh.abraham@siemens.com; arnab8@vt.edu; sekkad@vt.edu; wng@vt.edu; andrew.lohaus@siemens.com; michaelcrawford@siemens.com FU U.S. Department of Energy through Siemens Energy, Inc.; U.S. Department of Energy [DE-FC26-05NT42644] FX The authors would like to acknowledge the funding support from the U.S. Department of Energy through Siemens Energy, Inc.; This material is based upon the work supported by the U.S. Department of Energy under Award No. DE-FC26-05NT42644. NR 29 TC 0 Z9 0 U1 0 U2 0 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 2017 VL 139 IS 1 AR 011009 DI 10.1115/1.4034411 PG 11 WC Engineering, Mechanical SC Engineering GA EM7US UT WOS:000395518400009 ER PT J AU Heinemann, J Deng, K Shih, SCC Gao, J Adams, PD Singh, AK Northen, TR AF Heinemann, Joshua Deng, Kai Shih, Steve C. C. Gao, Jian Adams, Paul D. Singh, Anup K. Northen, Trent R. TI On-chip integration of droplet microfluidics and nanostructure-initiator mass spectrometry for enzyme screening SO LAB ON A CHIP LA English DT Article ID DIRECTED EVOLUTION; PLATFORM; PROTEINS; SILICON; DESIGN; DEVICE AB Biological assays often require expensive reagents and tedious manipulations. These shortcomings can be overcome using digitally operated microfluidic devices that require reduced sample volumes to automate assays. One particular challenge is integrating bioassays with mass spectrometry based analysis. Towards this goal we have developed NIMS, a highly sensitive and high throughput technique that integrates droplet microfluidics with nanostructure-initiator mass spectrometry (NIMS). Enzyme reactions are carried out in droplets that can be arrayed on discrete NIMS elements at defined time intervals for subsequent mass spectrometry analysis, enabling time resolved enzyme activity assay. We apply the NIMS platform for kinetic characterization of a glycoside hydrolase enzyme (CelE-CMB3A), a chimeric enzyme capable of deconstructing plant hemicellulose into monosaccharides for subsequent conversion to biofuel. This study reveals NIMS nanostructures can be fabricated into arrays for microfluidic droplet deposition, NIMS is compatible with droplet and digital microfluidics, and can be used on-chip to assay glycoside hydrolase enzyme in vitro. C1 [Heinemann, Joshua; Deng, Kai; Adams, Paul D.; Singh, Anup K.; Northen, Trent R.] Joint Bioenergy Inst, Emeryville, CA 94608 USA. [Heinemann, Joshua; Gao, Jian; Adams, Paul D.; Northen, Trent R.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Deng, Kai; Singh, Anup K.] Sandia Natl Labs, Livermore, CA 94551 USA. [Northen, Trent R.] Joint Genome Inst, Walnut Creek, CA 94598 USA. [Adams, Paul D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Shih, Steve C. C.] Concordia Univ, Dept Elect & Comp Engn, Montreal, PQ, Canada. RP Northen, TR (reprint author), Joint Bioenergy Inst, Emeryville, CA 94608 USA.; Northen, TR (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.; Northen, TR (reprint author), Joint Genome Inst, Walnut Creek, CA 94598 USA. EM trnorthen@lbl.gov OI Shih, Steve/0000-0003-3540-0808 FU Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work conducted by the Joint BioEnergy Institute 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. NR 40 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 1473-0197 EI 1473-0189 J9 LAB CHIP JI Lab Chip PY 2017 VL 17 IS 2 BP 323 EP 331 DI 10.1039/c6lc01182a PG 9 WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience & Nanotechnology SC Biochemistry & Molecular Biology; Chemistry; Science & Technology - Other Topics GA EK5QH UT WOS:000393980400013 PM 27957569 ER PT J AU Brooks, SC Brandt, CC Griffiths, NA AF Brooks, Scott C. Brandt, Craig C. Griffiths, Natalie A. TI Estimating uncertainty in ambient and saturation nutrient uptake metrics from nutrient pulse releases in stream ecosystems SO LIMNOLOGY AND OCEANOGRAPHY-METHODS LA English DT Article ID WALKER BRANCH; MANAGEMENT; PATTERNS; DENITRIFICATION; SENSITIVITY; TENNESSEE; FISHERIES; DYNAMICS AB Nutrient spiraling is an important ecosystem process characterizing nutrient transport and uptake in streams. Various nutrient addition methods are used to estimate uptake metrics; however, uncertainty in the metrics is not often evaluated. A method was developed to quantify uncertainty in ambient and saturation nutrient uptake metrics estimated from saturating pulse nutrient additions (Tracer Additions for Spiraling Curve Characterization; TASCC). Using a Monte Carlo (MC) approach, the 95% confidence interval (CI) was estimated for ambient uptake lengths (Sw-amb) and maximum areal uptake rates (U-max) based on 100,000 datasets generated from each of four nitrogen and five phosphorous TASCC experiments conducted seasonally in a forest stream in eastern Tennessee, U.S.A. Uncertainty estimates from the MC approach were compared to the CIs estimated from ordinary least squares (OLS) and non-linear least squares (NLS) models used to calculate Sw-amb and U-max, respectively, from the TASCC method. The CIs for Sw-amb and U-max were large, but were not consistently larger using the MC method. Despite the large CIs, significant differences (based on nonoverlapping CIs) in nutrient metrics among seasons were found with more significant differences using the OLS/NLS vs. the MC method. We suggest that the MC approach is a robust way to estimate uncertainty, as the calculation of Sw-amb and U-max violates assumptions of OLS/NLS while the MC approach is free of these assumptions. The MC approach can be applied to other ecosystem metrics that are calculated from multiple parameters, providing a more robust estimate of these metrics and their associated uncertainties. C1 [Brooks, Scott C.; Griffiths, Natalie A.] Oak Ridge Natl Lab, Div Environm Sci, POB 2008, Oak Ridge, TN 37831 USA. [Brandt, Craig C.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN USA. [Griffiths, Natalie A.] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN USA. RP Brooks, SC (reprint author), Oak Ridge Natl Lab, Div Environm Sci, POB 2008, Oak Ridge, TN 37831 USA. EM brookssc@ornl.gov FU US Department of Energy's Office of Science, Biological and Environmental Research; Terrestrial Ecosystem Science and Subsurface Biogeochemical Research Programs; US Department of Energy [DE-AC05-00OR22725] FX We thank L. Johnson, D. Brice, and K. McCracken for help in the field and with laboratory analyses. A. King and two anonymous reviewers provided comments on earlier versions of this manuscript that greatly improved the final version. We are grateful to the late Pat Mulholland for his advice on the nutrient releases, and for his leadership on seminal biogeochemical research in Walker Branch. This research was part of the long-term Walker Branch Watershed project and supported by the US Department of Energy's Office of Science, Biological and Environmental Research including funding from the Terrestrial Ecosystem Science and Subsurface Biogeochemical Research Programs within that office. The work is a product of the Science Focus Area (SFA) at ORNL. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the US Department of Energy under contract DE-AC05-00OR22725. NR 32 TC 0 Z9 0 U1 0 U2 0 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1541-5856 J9 LIMNOL OCEANOGR-METH JI Limnol. Oceanogr. Meth. PD JAN PY 2017 VL 15 IS 1 BP 22 EP 37 DI 10.1002/lom3.10139 PG 16 WC Limnology; Oceanography SC Marine & Freshwater Biology; Oceanography GA EL9TD UT WOS:000394962100002 ER PT J AU Muller, A Kondofersky, I Folger, A Fattakhova-Rohlfing, D Bein, T Scheu, C AF Mueller, Alexander Kondofersky, Ilina Folger, Alena Fattakhova-Rohlfing, Dina Bein, Thomas Scheu, Christina TI Dual absorber Fe2O3/WO3 host-guest architectures for improved charge generation and transfer in photoelectrochemical applications SO MATERIALS RESEARCH EXPRESS LA English DT Article ID SOLAR HYDROGEN-PRODUCTION; WATER OXIDATION; TUNGSTEN TRIOXIDE; HEMATITE PHOTOANODES; METAL-OXIDES; ALPHA-FE2O3; ELECTRODES; LIGHT; FILMS; WO3 AB In this study the influence of the spatial distribution and of different nanostructures of WO3 and Fe2O3 in the dual absorber system Fe2O3/WO3 was systematically investigated for the first time. WO3 was applied as a scaffold and/or as a surface treatment to mesoporous Fe2O3 films. Both approaches strongly increased the performance compared to the individual photoabsorbers. By combining a host guest architecture with a surface treatment, current densities of about 0.7 mA cm(-2) at 1.23 V versus reversible hydrogen electrode under AM 1.5 illumination with an incident photon-to-current efficiency of 17% at 350 nm were achieved without the use of further catalysts. We could identify several beneficial interactions between Fe2O3 and WO3. WO3 strongly scatters visible light, resulting in increased absorption by Fe2O3 and higher current densities. We also determined a cathodic shift in the onset potential to 0.8 V and increased transfer rates of up to 88%. This combination of beneficial effects proves the viability of the presented device architecture. C1 [Mueller, Alexander; Folger, Alena; Scheu, Christina] Max Planck Inst Eisenforsch GmbH MPIE, Max Planck Str 1, D-40237 Dusseldorf, Germany. [Mueller, Alexander; Kondofersky, Ilina; Fattakhova-Rohlfing, Dina; Bein, Thomas] Univ Munich LMU, Dept Chem, Butenandtstr 5-13, D-81377 Munich, Germany. [Mueller, Alexander; Kondofersky, Ilina; Fattakhova-Rohlfing, Dina; Bein, Thomas] Univ Munich LMU, Ctr NanoSci CeNS, Butenandtstr 5-13, D-81377 Munich, Germany. [Mueller, Alexander] Lawrence Berkeley Natl Lab, Mol Foundry, Natl Ctr Electron Microscopy, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Scheu, C (reprint author), Max Planck Inst Eisenforsch GmbH MPIE, Max Planck Str 1, D-40237 Dusseldorf, Germany. EM scheu@mpie.de FU German Research Foundation (DFG) via the priority program SPP 1613; Nanosystems Initiative Munich (NIM); LMUexcellent, the Bavarian research network 'Solar Technologies Go Hybrid'; Center for Nanoscience (CeNS) FX The work was supported by the German Research Foundation (DFG) via the priority program SPP 1613, the Nanosystems Initiative Munich (NIM) and LMUexcellent, the Bavarian research network 'Solar Technologies Go Hybrid', and the Center for Nanoscience (CeNS). We thank the students Zachary Edelen and Marina Polo Collado for participating in the research. Steffen Schmidt and Halina Dunn are gratefully acknowledged for insightful discussions. NR 43 TC 0 Z9 0 U1 3 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 2053-1591 J9 MATER RES EXPRESS JI Mater. Res. Express PD JAN PY 2017 VL 4 IS 1 DI 10.1088/2053-1591/aa570f PG 9 WC Materials Science, Multidisciplinary SC Materials Science GA EM7SF UT WOS:000395511900004 ER PT J AU Yu, JM Wang, DP Pierson, LS Pierson, EA AF Yu, Jun Myoung Wang, Dongping Pierson, Leland S., III Pierson, Elizabeth A. TI Disruption of MiaA provides insights into the regulation of phenazine biosynthesis under suboptimal growth conditions in Pseudomonas chlororaphis 30-84 SO MICROBIOLOGY-SGM LA English DT Article DE MiaA; tRNA modification; gene regulation; Pseudomonas chlororaphis; biological control ID TRANSFER-RNA MODIFICATION; ESCHERICHIA-COLI K-12; AUREOFACIENS STRAIN 30-84; QUORUM-SENSING SYSTEM; ANTIBIOTIC BIOSYNTHESIS; BIOFILM FORMATION; FLUORESCENT PSEUDOMONADS; SALMONELLA-TYPHIMURIUM; MODIFICATION ENZYME; BIOLOGICAL-CONTROL AB Many products of secondary metabolism are activated by quorum sensing (QS), yet even at cell densities sufficient for QS, their production may be repressed under suboptimal growth conditions via mechanisms that still require elucidation. For many beneficial plant-associated bacteria, secondary metabolites such as phenazines are important for their competitive survival and plant-protective activities. Previous work established that phenazine biosynthesis in Pseudomonas chlororaphis 30-84 is regulated by the PhzR/PhzI QS system, which in turn is regulated by transcriptional regulator Pip, two-component system RpeA/RpeB and stationary phase/stress sigma factor RpoS. Disruption of MiaA, a tRNA modification enzyme, altered primary metabolism and growth leading to widespread effects on secondary metabolism, including reduced phenazine production and oxidative stress tolerance. Thus, the miaA mutant provided the opportunity to examine the regulation of phenazine production in response to altered metabolism and growth or stress tolerance. Despite the importance of MiaA for translation efficiency, the most significant effect of miaA disruption on phenazine production was the reduction in the transcription of phzR, phzI and pip, whereas neither the transcription nor translation of RpeB, a transcriptional regulator of pip, was affected. Constitutive expression of rpeB or pip in the miaA mutant completely restored phenazine production, but it resulted in further growth impairment. Constitutive expression of RpoS alleviated sensitivity to oxidative stress resulting from RpoS translation inefficiency in the miaA mutant, but it did not restore phenazine production. Our results support the model that cells curtail phenazine biosynthesis under suboptimal growth conditions via RpeB/Pip-mediated regulation of QS. C1 [Yu, Jun Myoung; Pierson, Leland S., III; Pierson, Elizabeth A.] Texas A&M Univ, Dept Plant Pathol & Microbiol, College Stn, TX 77943 USA. [Wang, Dongping] Los Alamos Natl Lab, Earth & Environm Sci, Los Alamos, NM 87544 USA. [Pierson, Elizabeth A.] Texas A&M Univ, Dept Hort Sci, College Stn, TX 77943 USA. RP Pierson, EA (reprint author), Texas A&M Univ, Dept Plant Pathol & Microbiol, College Stn, TX 77943 USA.; Pierson, EA (reprint author), Texas A&M Univ, Dept Hort Sci, College Stn, TX 77943 USA. EM eapierson@tamu.edu FU United States Department of Agriculture National Institute of Food and Agriculture [2008-35319-04490] FX This project was supported in part by United States Department of Agriculture National Institute of Food and Agriculture award no. 2008-35319-04490. NR 57 TC 0 Z9 0 U1 2 U2 2 PU MICROBIOLOGY SOC PI LONDON PA CHARLES DARWIN HOUSE, 12 ROGER ST, LONDON WC1N 2JU, ERKS, ENGLAND SN 1350-0872 EI 1465-2080 J9 MICROBIOL-SGM JI Microbiology-(UK) PD JAN PY 2017 VL 163 IS 1 BP 94 EP 108 DI 10.1099/mic.0.000409 PG 15 WC Microbiology SC Microbiology GA EN6ED UT WOS:000396096400011 PM 27926818 ER PT J AU Willett, JW Crosson, S AF Willett, Jonathan W. Crosson, Sean TI Atypical modes of bacterial histidine kinase signaling SO MOLECULAR MICROBIOLOGY LA English DT Review ID PSEUDOMONAS-AERUGINOSA VIRULENCE; 2-COMPONENT REGULATORY SYSTEM; RHODOBACTER-CAPSULATUS; TRANSDUCTION SYSTEM; BINDING SITE; RETS; EXPRESSION; PROTEIN; REGB; ALPHAPROTEOBACTERIA AB The environment of a cell has a profound influence on its physiology, development and evolution. Accordingly, the capacity to sense and respond to physical and chemical signals in the environment is an important feature of cellular biology. In bacteria, environmental sensory perception is often regulated by two-component signal transduction systems (TCSTs). Canonical TCST entails signal-induced autophosphorylation of a sensor histidine kinase (HK) followed by phosphoryl transfer to a cognate response regulator (RR) protein, which may affect gene expression at multiple levels. Recent studies provide evidence for systems that do not adhere to this archetypal TCST signaling model. We present selected examples of atypical modes of signal transduction including inactivation of HK activity via homo- and hetero oligomerization, and cross-phosphorylation between HKs. These examples highlight mechanisms bacteria use to integrate environmental signals to control complex adaptive processes. C1 [Willett, Jonathan W.; Crosson, Sean] Univ Chicago, Dept Biochem & Mol Biol, 920 E 58Th St, Chicago, IL 60637 USA. [Willett, Jonathan W.; Crosson, Sean] Univ Chicago, Argonne Natl Lab, Howard Taylor Ricketts Lab, Argonne, IL 60637 USA. [Crosson, Sean] Univ Chicago, Dept Microbiol, Chicago, IL 60637 USA. RP Crosson, S (reprint author), Univ Chicago, Dept Biochem & Mol Biol, 920 E 58Th St, Chicago, IL 60637 USA.; Crosson, S (reprint author), Univ Chicago, Argonne Natl Lab, Howard Taylor Ricketts Lab, Argonne, IL 60637 USA.; Crosson, S (reprint author), Univ Chicago, Dept Microbiol, Chicago, IL 60637 USA. EM scros-son@uchicago.edu FU National Institutes of Health [R01GM087353, R01AI107159]; NIH Ruth Kirschstein Postdoctoral Fellowship [F32GM109661] FX Authors thank members of the Crosson lab, Dr. Carl Bauer and Dr. Peter Intile for helpful discussions. This work was supported by National Institutes of Health grants R01GM087353 and R01AI107159 (S.C.). J.W.W. is supported by an NIH Ruth Kirschstein Postdoctoral Fellowship F32GM109661. NR 51 TC 0 Z9 0 U1 1 U2 1 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0950-382X EI 1365-2958 J9 MOL MICROBIOL JI Mol. Microbiol. PD JAN PY 2017 VL 103 IS 2 BP 197 EP 202 DI 10.1111/mmi.13525 PG 6 WC Biochemistry & Molecular Biology; Microbiology SC Biochemistry & Molecular Biology; Microbiology GA EL5WG UT WOS:000394691500002 PM 27618209 ER PT J AU Oakley, CE Ahuja, M Sun, WW Entwistle, R Akashi, T Yaegashi, J Guo, CJ Cerqueira, GC Wortman, JR Wang, CCC Chiang, YM Oakley, BR AF Oakley, C. Elizabeth Ahuja, Manmeet Sun, Wei-Wen Entwistle, Ruth Akashi, Tomohiro Yaegashi, Junko Guo, Chun-Jun Cerqueira, Gustavo C. Wortman, Jennifer Russo Wang, Clay C. C. Chiang, Yi-Ming Oakley, Berl R. TI Discovery of McrA, a master regulator of Aspergillus secondary metabolism SO MOLECULAR MICROBIOLOGY LA English DT Article ID BIOSYNTHETIC GENE CLUSTERS; NIDULANS GPDA GENE; FILAMENTOUS FUNGI; GLYCERALDEHYDE-3-PHOSPHATE DEHYDROGENASE; HETEROLOGOUS EXPRESSION; AFLATOXIN BIOSYNTHESIS; CHEMICAL DIVERSITY; NATURAL-PRODUCTS; STRUCTURAL GENE; SYSTEM AB Fungal secondary metabolites (SMs) are extremely important in medicine and agriculture, but regulation of their biosynthesis is incompletely understood. We have developed a genetic screen in Aspergillus nidutans for negative regulators of fungal SM gene clusters and we have used this screen to isolate mutations that upregulate transcription of the non-ribosomal peptide synthetase gene required for nidulanin A biosynthesis. Several of these mutations are allelic and we have identified the mutant gene by genome sequencing. The gene, which we designate mcrA, is conserved but uncharacterized, and it encodes a putative transcription factor. Metabolite profiles of mcrA deletant, mcrA overexpressing, and parental strains reveal that mcrA regulates at least ten SM gene clusters. Deletion of mcrA stimulates SM production even in strains carrying a deletion of the SM regulator laeA, and deletion of mcrA homologs in Aspergillus terreus and Penicillum canescens alters the secondary metabolite profile of these organisms. Deleting mcrA in a genetic dereplication strain has allowed us to discover two novel compounds as well as an antibiotic not known to be produced by A. nidulans. Deletion of mcrA upregulates transcription of hundreds of genes including many that are involved in secondary metabolism, while downregulating a smaller number of genes. C1 [Oakley, C. Elizabeth; Ahuja, Manmeet; Entwistle, Ruth; Oakley, Berl R.] Univ Kansas, Dept Mol Biosci, 1200 Sunnyside Ave, Lawrence, KS 66045 USA. [Sun, Wei-Wen; Yaegashi, Junko; Guo, Chun-Jun; Wang, Clay C. C.; Chiang, Yi-Ming] Univ Southern Calif, Sch Pharm, Dept Pharmacol & Pharmaceut Sci, 1985 Zonal Ave, Los Angeles, CA 90089 USA. [Akashi, Tomohiro] Nagoya Univ, Div OMICS Anal, Grad Sch Med, 65 Tsurumai, Nagoya, Aichi 4668550, Japan. [Cerqueira, Gustavo C.; Wortman, Jennifer Russo] Broad Inst MIT & Harvard, Genome Sequencing & Anal Program, 415 Main St, Cambridge, MA 02142 USA. [Wang, Clay C. C.] Univ Southern Calif, Dornsife Coll Letters Arts & Sci, Dept Chem, 1985 Zonal Ave, Los Angeles, CA 90089 USA. [Chiang, Yi-Ming] Chia Nan Univ Pharm & Sci, Dept Pharm, Tainan 71710, Taiwan. [Ahuja, Manmeet] Reliance Ind Ltd, Reliance Technol Grp, Ind Biotechnol Div, Reliance Corp Pk,Thane Belapur Rd, Bombay 400701, Maharashtra, India. [Yaegashi, Junko] Joint BioEnergy Inst, 5885 Hollis St, Emberyville, CA 94608 USA. [Yaegashi, Junko] Pacific Northwest Natl Lab, 902 Battelle Blvd, Richland, WA 99354 USA. [Guo, Chun-Jun] Univ Calif San Francisco, Dept Bioengn & Therapeut Sci, 1700 4th St, San Francisco, CA 94143 USA. RP Oakley, BR (reprint author), Univ Kansas, Dept Mol Biosci, 1200 Sunnyside Ave, Lawrence, KS 66045 USA. EM boakley@ku.edu FU National Institute of General Medical Sciences (NIGMS) of the National Institutes of Health [P01-GM084077]; H. L. Snyder Medical Foundation; Irving S. Johnson Fund of the University of Kansas Endowment; NIGMS [P20GM103638]; National Institute of Allergy and Infectious Diseases at the US National Institutes of Health [R01 AI077599]; JSPS [42619003] FX We are grateful for funding support from the National Institute of General Medical Sciences (NIGMS) of the National Institutes of Health (P01-GM084077), the H. L. Snyder Medical Foundation, nd the Irving S. Johnson Fund of the University of Kansas Endowment. Research reported in this publication was made possible in part by the services of the KU Genome Sequencing Core Laboratory, which is supported by NIGMS under award number P20GM103638. We would also like to acknowledge the Division for Medical Research Engineering, Nagoya University Graduate School of Medicine for use of the MiSeq sequencer and related equipment. JRW and GCC were funded by the National Institute of Allergy and Infectious Diseases at the US National Institutes of Health (R01 AI077599). TA was funded in part by JSPS Grant-in-Aid for Scientific Research (C) Grant number 42619003. The authors declare no conflict of interests. NR 87 TC 0 Z9 0 U1 4 U2 4 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0950-382X EI 1365-2958 J9 MOL MICROBIOL JI Mol. Microbiol. PD JAN PY 2017 VL 103 IS 2 BP 347 EP 365 DI 10.1111/mmi.13562 PG 19 WC Biochemistry & Molecular Biology; Microbiology SC Biochemistry & Molecular Biology; Microbiology GA EL5WG UT WOS:000394691500013 PM 27775185 ER PT J AU Zhong, JQ Zhou, X Yuan, K Wright, CA Tadich, A Qi, DC Li, HX Wu, K Xu, GQ Chen, W AF Zhong, Jian-Qiang Zhou, Xiong Yuan, Kaidi Wright, Christopher A. Tadich, Anton Qi, Dongchen Li, He Xing Wu, Kai Xu, Guo Qin Chen, Wei TI Probing the effect of the Pt-Ni-Pt(111) bimetallic surface electronic structures on the ammonia decomposition reaction SO NANOSCALE LA English DT Article ID PHOTOELECTRON-SPECTROSCOPY; NH3 DECOMPOSITION; ALLOY SURFACES; XPS SPECTRA; PT(111); NI; ADSORPTION; CATALYSTS; HYDROGEN; NI/PT(111) AB We report a detailed investigation of elementary catalytic decomposition of ammonia on the Pt-Ni-Pt(111) bimetallic surface using in situ near ambient pressure X-ray photoelectron spectroscopy. Under the near ambient pressure (0.6 mbar) reaction conditions, a different dehydrogenation pathway with a reduced activation energy barrier for recombinative nitrogen desorption on the Pt-Ni-Pt(111) bimetallic surface is observed. The unique surface catalytic activity is correlated with the downward shift of the Pt 5d band states induced by the Ni subsurface atoms via charge redistribution of the topmost Pt layer. Our results provide a practical understanding of the unique chemistry of bimetallic catalysts for facile ammonia decomposition under realistic reaction conditions. C1 [Zhong, Jian-Qiang; Zhou, Xiong; Xu, Guo Qin; Chen, Wei] Natl Univ Singapore, Dept Chem, 3 Sci Dr 3, Singapore 117543, Singapore. [Zhong, Jian-Qiang; Yuan, Kaidi; Chen, Wei] Natl Univ Singapore, Dept Phys, 2 Sci Dr 3, Singapore 117542, Singapore. [Zhong, Jian-Qiang; Zhou, Xiong; Yuan, Kaidi; Wu, Kai; Xu, Guo Qin; Chen, Wei] Singapore Peking Univ Res Ctr, 1 CREATE Way 15-01,CREATE Tower, Singapore 138602, Singapore. [Wright, Christopher A.; Tadich, Anton; Qi, Dongchen] La Trobe Univ, La Trobe Inst Mol Sci, Dept Chem & Phys, Melbourne, Vic 3086, Australia. [Tadich, Anton] Australian Synchrotron, 800 Blackburn Rd, Clayton, Vic 3168, Australia. [Li, He Xing] Shanghai Normal Univ, Chinese Educ Minist, Key Lab Resource Chem, Shanghai 200234, Peoples R China. [Wu, Kai] Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China. [Xu, Guo Qin; Chen, Wei] Natl Univ Singapore Suzhou, Res Inst, 377 Lin Quan St,Suzhou Ind Pk, Suzhou 215123, Jiangsu, Peoples R China. [Zhong, Jian-Qiang] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Zhong, JQ; Chen, W (reprint author), Natl Univ Singapore, Dept Chem, 3 Sci Dr 3, Singapore 117543, Singapore.; Zhong, JQ; Chen, W (reprint author), Natl Univ Singapore, Dept Phys, 2 Sci Dr 3, Singapore 117542, Singapore.; Zhong, JQ; Chen, W (reprint author), Singapore Peking Univ Res Ctr, 1 CREATE Way 15-01,CREATE Tower, Singapore 138602, Singapore.; Chen, W (reprint author), Natl Univ Singapore Suzhou, Res Inst, 377 Lin Quan St,Suzhou Ind Pk, Suzhou 215123, Jiangsu, Peoples R China.; Zhong, JQ (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. EM jzhong@bnl.gov; phycw@nus.edu.sg RI CHEN, Wei/F-4658-2010 OI CHEN, Wei/0000-0002-1131-3585 FU Singapore Ministry of Education [R143-000-542-112]; National Research Foundation Singapore; Singapore-Peking University Research Centre for a Sustainable Low-Carbon Future (SPURc) grant [R-143-001-205-592]; Academia-Industry Collaborative Innovation Foundation from Jiangsu Science and Technology Department [20121G00421, BY2014139] FX The authors acknowledge Prof. B. S. Mun (GIST, Korea) for fruitful discussions and kind assistance in revising the manuscript, and the technical support from SPECS. We thank the financial support from the Singapore Ministry of Education, grant R143-000-542-112, the National Research Foundation Singapore for their funding support towards the research programme, the Singapore-Peking University Research Centre for a Sustainable Low-Carbon Future (SPURc), grant R-143-001-205-592, and the Academia-Industry Collaborative Innovation Foundation from Jiangsu Science and Technology Department (20121G00421, BY2014139). Synchrotron based photoelectron measurements were undertaken on the soft X-ray spectroscopy beamline at the Australian Synchrotron, Victoria, Australia. NR 38 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 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2017 VL 9 IS 2 BP 666 EP 672 DI 10.1039/c6nr08311k PG 7 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EL7DB UT WOS:000394780200024 PM 27942692 ER PT J AU Zarick, HF Boulesbaa, A Puretzky, AA Talbert, EM DeBra, ZR Soetan, N Geohegan, DB Bardhan, R AF Zarick, Holly F. Boulesbaa, Abdelaziz Puretzky, Alexander A. Talbert, Eric M. DeBra, Zachary R. Soetan, Naiya Geohegan, David B. Bardhan, Rizia TI Ultrafast carrier dynamics in bimetallic nanostructure-enhanced methylammonium lead bromide perovskites SO NANOSCALE LA English DT Article ID SENSITIZED SOLAR-CELLS; ORGANOMETAL HALIDE PEROVSKITES; RESONANCE ENERGY-TRANSFER; CONVERSION EFFICIENCY; METAL NANOPARTICLES; IODIDE PEROVSKITES; PHOTOVOLTAIC CELLS; SURFACE-PLASMONS; SILICON DIOXIDE; GOLD NANORODS AB In this work, we examine the impact of hybrid bimetallic Au/Ag core/shell nanostructures on the carrier dynamics of methylammonium lead tribromide (MAPbBr(3)) mesoporous perovskite solar cells (PSCs). Plasmon-enhanced PSCs incorporated with Au/Ag nanostructures demonstrated improved light harvesting and increased power conversion efficiency by 26% relative to reference devices. Two complementary spectral techniques, transient absorption spectroscopy (TAS) and time-resolved photoluminescence (trPL), were employed to gain a mechanistic understanding of plasmonic enhancement processes. TAS revealed a decrease in the photobleach formation time, which suggests that the nanostructures improve hot carrier thermalization to an equilibrium distribution, relieving hot phonon bottleneck in MAPbBr3 perovskites. TAS also showed a decrease in carrier decay lifetimes, indicating that nanostructures enhance photoinduced carrier generation and promote efficient electron injection into TiO2 prior to bulk recombination. Furthermore, nanostructure-incorporated perovskite films demonstrated quenching in steady-state PL and decreases in trPL carrier lifetimes, providing further evidence of improved carrier injection in plasmon-enhanced mesoporous PSCs. C1 [Zarick, Holly F.; Talbert, Eric M.; DeBra, Zachary R.; Soetan, Naiya; Bardhan, Rizia] Vanderbilt Univ, Dept Chem & Biomol Engn, 221 Kirkland Hall, Nashville, TN 37235 USA. [Zarick, Holly F.; Talbert, Eric M.; DeBra, Zachary R.; Soetan, Naiya; Bardhan, Rizia] Vanderbilt Univ, Dept Mech Engn, Nashville, TN 37235 USA. [Boulesbaa, Abdelaziz; Puretzky, Alexander A.; Geohegan, David B.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Bardhan, R (reprint author), Vanderbilt Univ, Dept Chem & Biomol Engn, 221 Kirkland Hall, Nashville, TN 37235 USA.; Bardhan, R (reprint author), Vanderbilt Univ, Dept Mech Engn, Nashville, TN 37235 USA. EM rizia.bardhan@vanderbilt.edu FU Vanderbilt University Discovery grant; NSF EPSCOR [NSF EPS1004083]; NSF BRIGE [EEC 1342185]; Department of Education for Graduate Assistance in Areas of National Need (GAANN) Fellowship [P0200A090323]; NSF EPS [1004083] FX HFZ acknowledges support from Vanderbilt University Discovery grant, NSF EPSCOR (NSF EPS1004083), NSF BRIGE (EEC 1342185), and the Department of Education for Graduate Assistance in Areas of National Need (GAANN) Fellowship under grant number P0200A090323. EMT acknowledges the VINSE fellowship and Vanderbilt start-up funds. TEM images were obtained with an instrument supported by NSF EPS 1004083. Ultrafast and photoluminescence measurements were conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. NR 82 TC 1 Z9 1 U1 10 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 2017 VL 9 IS 4 BP 1475 EP 1483 DI 10.1039/c6nr08347a PG 9 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EM6KZ UT WOS:000395422800015 PM 28067394 ER PT J AU Mangeri, J Espinal, Y Jokisaari, A Alpay, SP Nakhmanson, S Heinonen, O AF Mangeri, John Espinal, Yomery Jokisaari, Andrea Alpay, S. Pamir Nakhmanson, Serge Heinonen, Olle TI Topological phase transformations and intrinsic size effects in ferroelectric nanoparticles SO NANOSCALE LA English DT Article ID BARIUM-TITANATE; NANOCRYSTALS; CAPACITORS; NANOCOMPOSITES; FABRICATION; SKYRMIONS; MEMORIES; VORTICES; STORAGE; BATIO3 AB Composite materials comprised of ferroelectric nanoparticles in a dielectric matrix are being actively investigated for a variety of functional properties attractive for a wide range of novel electronic and energy harvesting devices. However, the dependence of these functionalities on shapes, sizes, orientation and mutual arrangement of ferroelectric particles is currently not fully understood. In this study, we utilize a time-dependent Ginzburg-Landau approach combined with coupled-physics finite-element-method based simulations to elucidate the behavior of polarization in isolated spherical PbTiO3 or BaTiO3 nanoparticles embedded in a dielectric medium, including air. The equilibrium polarization topology is strongly affected by particle diameter, as well as the choice of inclusion and matrix materials, with monodomain, vortex-like and multidomain patterns emerging for various combinations of size and materials parameters. This leads to radically different polarization vs. electric field responses, resulting in highly tunable size-dependent dielectric properties that should be possible to observe experimentally. Our calculations show that there is a critical particle size below which ferroelectricity vanishes. For the PbTiO3 particle, this size is 2 and 3.4 nm, respectively, for high-and low-permittivity media. For the BaTiO3 particle, it is similar to 3.6 nm regardless of the medium dielectric strength. C1 [Mangeri, John; Alpay, S. Pamir; Nakhmanson, Serge] Univ Connecticut, Dept Phys, Storrs, CT USA. [Espinal, Yomery; Alpay, S. Pamir; Nakhmanson, Serge] Univ Connecticut, Dept Mat Sci & Engn, Storrs, CT USA. [Jokisaari, Andrea; Heinonen, Olle] Northwestern Univ, Ctr Hierarch Mat Design, Northwestern Argonne Inst Sci & Engn, Evanston, IL USA. [Alpay, S. Pamir; Nakhmanson, Serge] Univ Connecticut, Inst Mat Sci, Storrs, CT USA. [Heinonen, Olle] Argonne Natl Lab, Mat Sci Div, Lemont, IL USA. RP Mangeri, J (reprint author), Univ Connecticut, Dept Phys, Storrs, CT USA.; Heinonen, O (reprint author), Northwestern Univ, Ctr Hierarch Mat Design, Northwestern Argonne Inst Sci & Engn, Evanston, IL USA.; Heinonen, O (reprint author), Argonne Natl Lab, Mat Sci Div, Lemont, IL USA. EM john.mangeri@uconn.edu; heinonen@anl.gov FU U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists, Office of Science Graduate Student Research (SCGSR) program; ORAU [DE-SC0014664]; US Department of Energy, Office of Science, Basic Energy Sciences, Division of Materials Science and Engineering; U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Material Design (CHiMaD) [70NANB14H012] FX The authors are indebted to Dmitry Karpeyev for significant contributions to the FERRET repository. J. M. acknowledges funding support from the U.S. Department of Energy, Office of Science, Office of Workforce Development for Teachers and Scientists, Office of Science Graduate Student Research (SCGSR) program. The SCGSR program is administered by the Oak Ridge Institute for Science and Education (ORISE) for the DOE. ORISE is managed by ORAU under contract number DE-SC0014664. The work by O. H. was funded by the US Department of Energy, Office of Science, Basic Energy Sciences, Division of Materials Science and Engineering. The work of A. M. J. was performed under financial assistance award 70NANB14H012 from U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Material Design (CHiMaD). J. M. would also like to thank Candost Akkaya for a helpful discussion. NR 57 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 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2017 VL 9 IS 4 BP 1616 EP 1624 DI 10.1039/c6nr09111c PG 9 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EM6KZ UT WOS:000395422800032 PM 28074199 ER PT J AU Li, Y Hodak, M Lu, WC Bernholc, J AF Li, Yan Hodak, Miroslav Lu, Wenchang Bernholc, J. TI Selective sensing of ethylene and glucose using carbon-nanotube-based sensors: an ab initio investigation SO NANOSCALE LA English DT Article ID BIOSENSORS; NANOPARTICLES; PHOSPHORENE; ARRAYS; LAYER AB Functionalized carbon nanotubes have great potential for nanoscale sensing applications, yet many aspects of their sensing mechanisms are not understood. Here, two paradigmatic sensor configurations for detection of biologically important molecules are investigated through ab initio calculations: a non-covalently functionalized nanotube for glucose detection and a covalently functionalized nanotube for ethylene detection. Glucose and ethylene control key life processes of humans and plants, respectively, despite of their structural and chemical simplicity. The sensors' electrical conductance and transmission coefficients are evaluated at the full density-functional theory level via the non-equilibrium Green's function method. We also investigate the effects of the density of the receptors, the band gaps of the nanotubes, the source-drain voltages, and the atomic modification of the receptor on detection sensitivities. A clear atomistic picture emerges about the mechanisms involved in glucose and ethylene sensing. While semiconducting nanotubes exhibit good sensitivities in both cases, the current through metallic nanotubes is only weakly affected by analyte attachment. These quantitative results could guide the design of improved sensors. C1 [Li, Yan; Hodak, Miroslav; Lu, Wenchang; Bernholc, J.] North Carolina State Univ, Ctr High Performance Simulat, Raleigh, NC 27695 USA. [Li, Yan; Hodak, Miroslav; Lu, Wenchang; Bernholc, J.] North Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA. [Lu, Wenchang; Bernholc, J.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. RP Li, Y; Bernholc, J (reprint author), North Carolina State Univ, Ctr High Performance Simulat, Raleigh, NC 27695 USA.; Li, Y; Bernholc, J (reprint author), North Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA.; Bernholc, J (reprint author), Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. EM yli26@ncsu.edu; bernholc@ncsu.edu FU DOE [DE-FG02-98ER45685]; NSF [OCI-1036215] FX This work was supported by DOE DE-FG02-98ER45685. Petascale code development was funded by NSF ACI-1339844. The supercomputer time was provided by NSF grant OCI-1036215 at the National Center for Supercomputing Applications (NSF OCI-0725070 and ACI-1238993) and by DOE at the National Center for Computational Sciences at ORNL. NR 44 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 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2017 VL 9 IS 4 BP 1687 EP 1698 DI 10.1039/c6nr07371a PG 12 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EM6KZ UT WOS:000395422800040 PM 28084486 ER PT J AU Kumar, S Davila, N Wang, ZW Huang, XP Strachan, JP Vine, D Kilcoyne, ALD Nishi, Y Williams, RS AF Kumar, Suhas Davila, Noraica Wang, Ziwen Huang, Xiaopeng Strachan, John Paul Vine, David Kilcoyne, A. L. David Nishi, Yoshio Williams, R. Stanley TI Spatially uniform resistance switching of low current, high endurance titanium-niobium-oxide memristors SO NANOSCALE LA English DT Article ID CONDUCTING CHANNELS; THIN-FILMS; MODEL; SPECTROMICROSCOPY; TIO2; RRAM AB We analyzed micrometer-scale titanium-niobium-oxide prototype memristors, which exhibited low write-power (<3 mu W) and energy (<200 fJ per bit per mu m(2)), low read-power (similar to nW), and high endurance (>millions of cycles). To understand their physico-chemical operating mechanisms, we performed in operando synchrotron X-ray transmission nanoscale spectromicroscopy using an ultrasensitive time-multiplexed technique. We observed only spatially uniform material changes during cell operation, in sharp contrast to the frequently detected formation of a localized conduction channel in transition-metal-oxide memristors. We also associated the response of assigned spectral features distinctly to non-volatile storage (resistance change) and writing of information (application of voltage and Joule heating). These results provide critical insights into high-performance memristors that will aid in device design, scaling and predictive circuit-modeling, all of which are essential for the widespread deployment of successful memristor applications. C1 [Kumar, Suhas; Davila, Noraica; Huang, Xiaopeng; Strachan, John Paul; Williams, R. Stanley] Hewlett Packard Labs, 1501 Page Mill Rd, Palo Alto, CA 94304 USA. [Wang, Ziwen; Nishi, Yoshio] Stanford Univ, Stanford, CA 94305 USA. [Vine, David; Kilcoyne, A. L. David] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Kumar, S; Williams, RS (reprint author), Hewlett Packard Labs, 1501 Page Mill Rd, Palo Alto, CA 94304 USA. EM suhas.kumar@hpe.com; stan.williams@hpe.com RI Kilcoyne, David/I-1465-2013 FU Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; National Science Foundation through the NNIN [ECS-9731293] FX Synchrotron measurements were performed at the Advanced Light Source (ALS), beamlines 5.3.2.2 and 11.0.2, at Lawrence Berkeley National Laboratory, Berkeley, CA, USA. 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. Work was performed in part at the Stanford Nanofabrication Facility which is supported by National Science Foundation through the NNIN under Grant ECS-9731293. NR 30 TC 0 Z9 0 U1 9 U2 9 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2017 VL 9 IS 5 BP 1793 EP 1798 DI 10.1039/c6nr07671h PG 6 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EM8XL UT WOS:000395594300003 PM 27906408 ER PT J AU Ferdeghini, F Berrod, Q Zanotti, JM Judeinstein, P Sakai, VG Czakkel, O Fouquet, P Constantin, D AF Ferdeghini, Filippo Berrod, Quentin Zanotti, Jean-Marc Judeinstein, Patrick Sakai, Victoria Garcia Czakkel, Orsolya Fouquet, Peter Constantin, Doru TI Nanostructuration of ionic liquids: impact on the cation mobility. A multi-scale study SO NANOSCALE LA English DT Article ID LOCALIZED TRANSLATIONAL MOTION; NEUTRON-SCATTERING; PHYSICOCHEMICAL PROPERTIES; GAUSSIAN MODEL; DYNAMICS; DIFFUSION; WATER AB When probed at the macroscopic scale, Ionic Liquids (ILs) behave as highly dissociated (i.e. strong) electrolytes while, at the molecular scale, they show clear characteristics of weak ionic solutions. The multi-scale analysis we report in this paper reconciles these apparently at odds behaviors. We investigate by quasi-elastic neutron scattering (QENS) and neutron spin-echo (NSE), the nanometer/nanosecond dynamics of OMIM-BF4, an imidazolium-based IL showing strong nanostructuration. We also probe the same IL on the microscopic (mu m and ms) scale by pulsed field gradient NMR. To interpret the neutron data, we introduce a new physical model to account for the dynamics of the side-chains and for the diffusion of the whole molecule. This model describes the observables over the whole and unprecedented investigated spatial ([0.15-1.65]angstrom(-1)) and time ([0.5-2000] ps) ranges. We arrive at a coherent and unified structural/dynamical description of the local cation dynamics: a localized motion within the IL nanometric domains is combined with a genuine long-range translational motion. The QENS, NSE and NMR experiments describe the same long-range translational process, but probed at different scales. The associated diffusion coefficients are more than one order of magnitude different. We show how this apparent discrepancy is a manifestation of the IL nanostructuration. C1 [Ferdeghini, Filippo; Berrod, Quentin; Zanotti, Jean-Marc; Judeinstein, Patrick] Univ Paris Saclay, CNRS, CEA, Lab Leon Brillouin, F-91191 Gif Sur Yvette, France. [Sakai, Victoria Garcia] Rutherford Appleton Lab, ISIS Neutron & Muon Facil, Didcot OX11 0QX, Oxon, England. [Czakkel, Orsolya; Fouquet, Peter] Inst Laue Langevin, F-38042 Grenoble, France. [Judeinstein, Patrick; Constantin, Doru] Univ Paris Saclay, Univ Paris Sud, Lab Phys Solides, CNRS, F-91405 Orsay, France. [Berrod, Quentin] Lawrence Berkeley Natl Lab, Energy Storage Grp, 1 Cyclotron Rd, Berkeley, CA 94720 USA. RP Zanotti, JM (reprint author), Univ Paris Saclay, CNRS, CEA, Lab Leon Brillouin, F-91191 Gif Sur Yvette, France. EM jmzanotti@cea.fr OI Ferdeghini, Filippo/0000-0003-3292-5094; Zanotti, Jean-Marc/0000-0001-6474-3944 FU Programme CEA transverse NTE; CEA-Enhanced Eurotalents program - FP7 Marie-Sklodowska-Curie COFUND program [600382] FX The authors thank Priscillia Soudant and Cristina Iojoiu (LEPMI, Grenoble) for providing access to the NMR spectrometer. FF, QB, PJ and JMZ thank the Programme CEA transverse NTE for funding. QB was supported by an Outgoing CEA fellowship from the CEA-Enhanced Eurotalents program, co-funded by FP7 Marie-Sklodowska-Curie COFUND program (Grant Agreement 600382). NR 32 TC 0 Z9 0 U1 5 U2 5 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2017 VL 9 IS 5 BP 1901 EP 1908 DI 10.1039/c6nr07604a PG 8 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EM8XL UT WOS:000395594300018 PM 28094396 ER PT J AU Aryal, D Grest, GS Perahia, D AF Aryal, Dipak Grest, Gary S. Perahia, Dvora TI Soft nanoparticles: nano ionic networks of associated ionic polymers SO NANOSCALE LA English DT Article ID SULFONATED PENTABLOCK COPOLYMER; CRITICAL MICELLE TEMPERATURE; ATOM FORCE-FIELD; X-RAY-SCATTERING; BLOCK-COPOLYMERS; POLYSTYRENE IONOMERS; PHASE-BEHAVIOR; PHYSICAL-PROPERTIES; MORPHOLOGY; SOLVENTS AB Directing the formation of nanostructures that serve as building blocks of membranes presents an immense step towards engineering controlled polymeric ion transport systems. Using the exquisite atomic detail captured by molecular dynamics simulations, we follow the assembly of a co-polymer that consists of polystyrene sulfonate tethered symmetrically to hydrophobic blocks, realizing a new type of long lived solvent-responsive soft nanoparticle. C1 [Aryal, Dipak; Perahia, Dvora] Clemson Univ, Dept Chem, Clemson, SC 29634 USA. [Grest, Gary S.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Perahia, D (reprint author), Clemson Univ, Dept Chem, Clemson, SC 29634 USA. EM dperahi@g.clemson.edu FU DOE [DE-FG02-12ER46843]; Office of Science of the United States Department of Energy [DE-AC02-05CH11231]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We thank Carl L. Willis and Marc Charendoff for helpful discussions. The authors gratefully acknowledge financial support from DOE Grant No. DE-FG02-12ER46843. This research used resources at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the United States Department of Energy under Contract No. DE-AC02-05CH11231. This work was made possible by advanced computational resources deployed and maintained by Clemson Computing and Information Technology. This work was performed, in part, at the Center for Integrated Nanotechnologies, a U.S. Department of Energy and Office of Basic Energy Sciences user facility. 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 No. DE-AC04-94AL85000. NR 48 TC 0 Z9 0 U1 4 U2 4 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2017 VL 9 IS 6 BP 2117 EP 2122 DI 10.1039/c6nr09206c PG 6 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EM9JB UT WOS:000395626600002 PM 27976769 ER PT J AU Wang, L Kruk, S Xu, L Rahmani, M Smirnova, D Solntsev, A Kravchenko, I Neshev, D Kivshar, Y AF Wang, Lei Kruk, Sergey Xu, Lei Rahmani, Mohsen Smirnova, Daria Solntsev, Alexander Kravchenko, Ivan Neshev, Dragomir Kivshar, Yuri TI Shaping the third-harmonic radiation from silicon nanodimers SO NANOSCALE LA English DT Article ID 2ND-HARMONIC GENERATION; PLASMONIC NANOSTRUCTURES; DIELECTRIC NANOANTENNAS; DIRECTIONAL SCATTERING; NANOPARTICLES DRIVEN; HARMONIC-GENERATION; LIGHT-SCATTERING; ENHANCEMENT; RESONANCES; DIMERS AB Recent progress in the study of resonant light confinement in high-index dielectric nanostructures suggests a new route for achieving efficient control of both electric and magnetic components of light. It also leads to the enhancement of nonlinear effects near electric and magnetic Mie resonances with an engineered radiation directionality. Here we study the third-harmonic generation from dimers composed of pairs of two identical silicon nanoparticles and demonstrate, both numerically and experimentally, that the multipolar harmonic modes generated by the dimers near the Mie resonances allow the shaping of the directionality of nonlinear radiation. C1 [Wang, Lei; Kruk, Sergey; Xu, Lei; Rahmani, Mohsen; Smirnova, Daria; Solntsev, Alexander; Neshev, Dragomir; Kivshar, Yuri] Australian Natl Univ, Res Sch Phys & Engn, Nonlinear Phys Ctr, Canberra, ACT 2601, Australia. [Xu, Lei] Nankai Univ, Sch Phys, MOE Key Lab Weak Light Nonlinear Photon, Tianjin 300457, Peoples R China. [Xu, Lei] Nankai Univ, TEDA Appl Phys Inst, Tianjin 300457, Peoples R China. [Smirnova, Daria] Inst Appl Phys, Nizhnii Novgorod 603950, Russia. [Kravchenko, Ivan] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Kivshar, Y (reprint author), Australian Natl Univ, Res Sch Phys & Engn, Nonlinear Phys Ctr, Canberra, ACT 2601, Australia. EM yuri.kivshar@anu.edu.au RI Kravchenko, Ivan/K-3022-2015; OI Kravchenko, Ivan/0000-0003-4999-5822; Solntsev, Alexander/0000-0003-4981-9730 FU Australian Research Council FX This work has been supported by the Australian Research Council. NR 38 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 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2017 VL 9 IS 6 BP 2201 EP 2206 DI 10.1039/c6nr09702b PG 6 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EM9JB UT WOS:000395626600013 PM 28144660 ER PT J AU Keiter, DA Beasley, JC AF Keiter, David A. Beasley, James C. TI Hog Heaven? Challenges of Managing Introduced Wild Pigs in Natural Areas SO NATURAL AREAS JOURNAL LA English DT Article DE adaptive management; control techniques; invasive species; population management; Sus scrofa ID BOAR SUS-SCROFA; HIGH HUNTING PRESSURE; WHITE-TAILED DEER; FERAL SWINE; SOUTHERN TEXAS; CALIFORNIA GRASSLAND; POPULATION-DYNAMICS; VEHICLE COLLISIONS; TRAPPING SUCCESS; RANGE EXPANSION AB The geographic distribution and size of wild pig (Sus scrofa) populations has rapidly expanded in recent years globally, resulting in increased impacts on natural and anthropogenic environments. In this review, we discuss the impacts of wild pigs on native ecosystems in terms of habitat degradation, competition with and depredation of native species, and disease transmission, and highlight recent developments in population control techniques, including areas where further research is required. We also provide an overview of many of the behavioral and demographic characteristics that make it difficult to control wild pigs and additional factors affecting the success of pig management programs in natural areas. Finally, based upon our review of contemporary research and successfully conducted pig eradication campaigns, we provide recommendations for the development of effective wild pig management programs. Overall, we recommend (1) managers implement strategies to detect wild pigs prior to the establishment of stable, breeding populations, (2) management strategies be tailored to specific regional habitat and climatic characteristics, and (3) control be implemented within an adaptive management framework, when possible, to allow further refinement of management objectives and improved characterization of the effects of wild pigs on natural areas. C1 [Keiter, David A.; Beasley, James C.] Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA. [Keiter, David A.; Beasley, James C.] Univ Georgia, DB Warnell Sch Forestry & Nat Resources, Athens, GA 30605 USA. RP Keiter, DA (reprint author), Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA.; Keiter, DA (reprint author), Univ Georgia, DB Warnell Sch Forestry & Nat Resources, Athens, GA 30605 USA. EM david.keiter@gmail.com FU Department of Energy Office of Environmental Management [DE-FC09-07SR22506] FX We would like to thank Craig R. Hicks and Joseph G. Martin for their valuable insights into the management of wild pigs in the northern U.S. We also thank J.J. Mayer and P. Schlichting for their feedback on previous drafts of this work. This material is based upon work supported by the Department of Energy Office of Environmental Management under Award Number DE-FC09-07SR22506 to the University of Georgia Research Foundation. NR 107 TC 0 Z9 0 U1 3 U2 3 PU NATURAL AREAS ASSOC PI ROCKFORD PA 320 SOUTH THIRD ST, ROCKFORD, IL 61104 USA SN 0885-8608 EI 2162-4399 J9 NAT AREA J JI Nat. Areas J. PD JAN PY 2017 VL 37 IS 1 BP 6 EP 16 PG 11 WC Ecology; Forestry SC Environmental Sciences & Ecology; Forestry GA EM3IM UT WOS:000395208300001 ER PT S AU Watkins, JM DePaolo, DJ Watson, EB AF Watkins, James M. DePaolo, Donald J. Watson, E. Bruce BE Teng, FZ Watkins, J Dauphas, N TI Kinetic Fractionation of Non-Traditional Stable Isotopes by Diffusion and Crystal Growth Reactions SO NON-TRADITIONAL STABLE ISOTOPES SE Reviews in Mineralogy & Geochemistry LA English DT Review; Book Chapter ID X-RAY REFLECTIVITY; MOLECULAR-DYNAMICS SIMULATIONS; INORGANIC CALCITE FORMATION; WATER GAS TRANSFER; SILICATE MELTS; SORET DIFFUSION; TRACE-ELEMENT; LIQUID WATER; CA-44/CA-40 FRACTIONATION; ORTHOCLASE (001)-WATER C1 [Watkins, James M.] Univ Oregon, Dept Geol Sci, Eugene, OR 97403 USA. [DePaolo, Donald J.] Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA USA. [DePaolo, Donald J.] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA. [Watson, E. Bruce] Rensselaer Polytech Inst, Dept Geol, Troy, NY 12180 USA. RP Watkins, JM (reprint author), Univ Oregon, Dept Geol Sci, Eugene, OR 97403 USA. EM watkins4@uoregon.edu; DJDepaolo@lbl.gov; watsoe@rpi.edu NR 124 TC 0 Z9 0 U1 1 U2 1 PU MINERALOGICAL SOC AMER & GEOCHEMICAL SOC PI CHANTILLY PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA SN 1529-6466 BN 978-0-939950-98-0 J9 REV MINERAL GEOCHEM JI Rev. Mineral. Geochem. PY 2017 VL 82 BP 85 EP 125 DI 10.2138/rmg.2017.82.4 D2 10.1515/9783110545630 PG 41 WC Geochemistry & Geophysics; Mineralogy SC Geochemistry & Geophysics; Mineralogy GA BG9WC UT WOS:000393934200004 ER PT J AU Ashton, NK Liss, SA Walker, RW Brown, RS Klassen, C Backhouse, S Bates, P Townsend, RL AF Ashton, Neil K. Liss, Stephanie A. Walker, Ricardo W. Brown, Richard S. Klassen, Cheryl Backhouse, Stephanie Bates, Phil Townsend, Richard L. TI How Low Can You Go? Determining a Size Threshold for Implantation of a New Acoustic Transmitter in Age-0 White Sturgeon SO NORTHWEST SCIENCE LA English DT Article DE behavior; juvenile sturgeon; movement; size-dependent effects; telemetry ID JUVENILE CHINOOK SALMON; ACIPENSER-FULVESCENS RAFINESQUE; LAKE STURGEON; SWIMMING PERFORMANCE; SHORTNOSE STURGEON; KOOTENAI RIVER; COLUMBIA RIVER; GROWTH; SURVIVAL; TRANSMONTANUS AB Telemetry studies are often used to investigate sturgeon habitat use and movement patterns; however, existing acoustic transmitters are generally too large to implant into age-0 sturgeon without harming the fish. Recent development of a miniaturized acoustic transmitter (cylindrical, 0.7 g in air, 24.2 mm long, 5.0 mm diameter) with up to 365 d battery life has the potential to advance our understanding of age-0 sturgeon ecology in rivers and lakes. Prior to use in field studies, it is essential to conduct experiments evaluating potential adverse transmitter effects on fish. We tested transmitter retention, fish survival, and growth of a broad size range of age-0 white sturgeon (Acipenser transmontanus; 158-277 mm fork length; 26-126 g; 0.6-2.6% transmitter burden) in an 84 d laboratory study, with an ultimate goal of determining a minimum size threshold of sturgeon that can be implanted with this acoustic transmitter. At 84 d post-implantation, transmitter retention and fish survival were 100%. Specific growth rates were reduced at 7 and 14 d post-implantation, resulting in minimum fork length thresholds of 250 and 171 mm, respectively. Juveniles implanted with transmitters regained their growth potential by 28 d post-implantation and no size differences were detected in comparisons with unmarked control fish. This study demonstrates the ability to implant small age-0 sturgeon with high transmitter retention and fish survival, and only minor growth effects. Use of new miniaturized acoustic transmitters may give researchers a means to address questions about young-of-the-year fish recruitment, ecological patterns, and potentially advance conservation management of sturgeon populations. C1 [Ashton, Neil K.; Liss, Stephanie A.; Walker, Ricardo W.; Brown, Richard S.] Pacific Northwest Natl Lab, 902 Battelle Blvd POB 999, Richland, WA 99354 USA. [Klassen, Cheryl; Backhouse, Stephanie] Manitoba Hydro, 19 Henlow Bay, Winnipeg, MB R3Y 1G4, Canada. [Bates, Phil] Idaho Power Co, 1221 W Idaho St, Boise, ID 83702 USA. [Townsend, Richard L.] Univ Washington, 1410 NE Campus Pkwy,POB 355852, Seattle, WA 98195 USA. [Ashton, Neil K.] Univ Idaho, 709 S Deakin St, Moscow, ID 83844 USA. [Walker, Ricardo W.] US Army Corps Engineers, 333 SW 1st Ave 200, Portland, OR 97204 USA. RP Liss, SA (reprint author), Pacific Northwest Natl Lab, 902 Battelle Blvd POB 999, Richland, WA 99354 USA. EM stephanie.liss@pnnl.gov FU Manitoba Hydro; Idaho Power Company; Laboratory Directed Research and Development Program at the Pacific Northwest National Laboratory (PNNL) FX We thank Manitoba Hydro, Idaho Power Company, and the Laboratory Directed Research and Development Program at the Pacific Northwest National Laboratory (PNNL) for funding support. We would also like to thank the Washington Department of Fish and Wildlife Columbia Basin Hatchery for providing us with sturgeon and PNNL staff who were instrumental in this study: Z. Daniel Deng and Huidong Li for acoustic transmitter development, Tim Linley for his assistance in fish husbandry and laboratory use, and Jill Janak, Sadie Montgomery, Jose Vasquez, Ethan Green, and Erika Cutsforth for their assistance with implantation. NR 38 TC 0 Z9 0 U1 1 U2 1 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 2017 VL 91 IS 1 BP 69 EP 80 PG 12 WC Ecology SC Environmental Sciences & Ecology GA EM2SB UT WOS:000395164800007 ER PT J AU Li, PE Lo, CC Anderson, JJ Davenport, KW Bishop-Lilly, KA Xu, Y Ahmed, S Feng, SH Mokashi, VP Chain, PSG AF Li, Po-E Lo, Chien-Chi Anderson, Joseph J. Davenport, Karen W. Bishop-Lilly, Kimberly A. Xu, Yan Ahmed, Sanaa Feng, Shihai Mokashi, Vishwesh P. Chain, Patrick S. G. TI Enabling the democratization of the genomics revolution with a fully integrated web-based bioinformatics platform SO NUCLEIC ACIDS RESEARCH LA English DT Article ID MICROBIAL GENOMES; SEQUENCING DATA; SINGLE-CELL; ANNOTATION; CLASSIFICATION; IDENTIFICATION; SURVEILLANCE; VALIDATION; ALIGNMENTS; BROWSER AB Continued advancements in sequencing technologies have fueled the development of new sequencing applications and promise to flood current databases with raw data. A number of factors prevent the seamless and easy use of these data, including the breadth of project goals, the wide array of tools that individually perform fractions of any given analysis, the large number of associated software/hardware dependencies, and the detailed expertise required to perform these analyses. To address these issues, we have developed an intuitive web-based environment with a wide assortment of integrated and cuttingedge bioinformatics tools in pre-configured workflows. These workflows, coupled with the ease of use of the environment, provide even novice next-generation sequencing users with the ability to perform many complex analyses with only a few mouse clicks and, within the context of the same environment, to visualize and further interrogate their results. This bioinformatics platform is an initial attempt at Empowering the Development of Genomics Expertise ( EDGE) in a wide range of applications for microbial research. C1 [Li, Po-E; Lo, Chien-Chi; Davenport, Karen W.; Xu, Yan; Ahmed, Sanaa; Feng, Shihai; Chain, Patrick S. G.] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87545 USA. [Anderson, Joseph J.] Def Threat Reduct Agcy, Ft Belvoir, VA 22060 USA. [Anderson, Joseph J.; Bishop-Lilly, Kimberly A.; Mokashi, Vishwesh P.] Naval Med Res Ctr Frederick, Ft Detrick, MD 21702 USA. [Bishop-Lilly, Kimberly A.] Henry M Jackson Fdn, Bethesda, MD 20817 USA. RP Chain, PSG (reprint author), Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87545 USA. EM pchain@lanl.gov FU Defense Threat Reduction Agency [CB4026, CB10152] FX Defense Threat Reduction Agency [CB4026 to Naval Medical Research Center]; Defense Threat Reduction Agency [CB10152 to Los Alamos National Laboratory]. Funding for open access charge: Defense Threat Reduction Agency [CB10152]. NR 55 TC 0 Z9 0 U1 2 U2 2 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2017 VL 45 IS 1 BP 67 EP 80 DI 10.1093/nar/gkw1027 PG 14 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO3DM UT WOS:000396575100011 PM 27899609 ER PT J AU Apel, AR d'Espaux, L Wehrs, M Sachs, D Li, RA Tong, GJ Garber, M Nnadi, O Zhuang, W Hillson, NJ Keasling, JD Mukhopadhyay, A AF Apel, Amanda Reider d'Espaux, Leo Wehrs, Maren Sachs, Daniel Li, Rachel A. Tong, Gary J. Garber, Megan Nnadi, Oge Zhuang, William Hillson, Nathan J. Keasling, Jay D. Mukhopadhyay, Aindrila TI A Cas9-based toolkit to program gene expression in Saccharomyces cerevisiae SO NUCLEIC ACIDS RESEARCH LA English DT Article ID METABOLIC ENGINEERING APPLICATIONS; MARKER CASSETTES; BUDDING YEAST; CRISPR-CAS; INTEGRATION; PROTEINS; PATHWAYS; BIOSYNTHESIS; LANDSCAPE; BINDING AB Despite the extensive use of Saccharomyces cere-visiae as a platform for synthetic biology, strain engineering remains slow and laborious. Here, we employ CRISPR/Cas9 technology to build a cloning-free toolkit that addresses commonly encountered obstacles in metabolic engineering, including chromosomal integration locus and promoter selection, as well as protein localization and solubility. The toolkit includes 23 Cas9-sgRNA plasmids, 37 promoters of various strengths and temporal expression profiles, and 10 protein-localization, degradation and solubility tags. We facilitated the use of these parts via a web-based tool, that automates the generation of DNA fragments for integration. Our system builds upon existing gene editing methods in the thoroughness with which the parts are standardized and characterized, the types and number of parts available and the ease with which our methodology can be used to perform genetic edits in yeast. We demonstrated the applicability of this toolkit by optimizing the expression of a challenging but industrially important enzyme, taxadiene synthase (TXS). This approach enabled us to diagnose an issue with TXS solubility, the resolution of which yielded a 25-fold improvement in taxadiene production. C1 [Apel, Amanda Reider; d'Espaux, Leo; Wehrs, Maren; Sachs, Daniel; Li, Rachel A.; Tong, Gary J.; Garber, Megan; Nnadi, Oge; Hillson, Nathan J.; Keasling, Jay D.; Mukhopadhyay, Aindrila] DOE Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Apel, Amanda Reider; d'Espaux, Leo; Wehrs, Maren; Sachs, Daniel; Tong, Gary J.; Garber, Megan; Nnadi, Oge; Hillson, Nathan J.; Keasling, Jay D.; Mukhopadhyay, Aindrila] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. [Li, Rachel A.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. [Zhuang, William; Keasling, Jay D.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Hillson, Nathan J.] DOE Joint Genome Inst, Walnut Creek, CA 94598 USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94709 USA. [Keasling, Jay D.] Tech Univ Denmark, Novo Nordisk Fdn Ctr Sustainabil, DK-2800 Lyngby, Denmark. RP Mukhopadhyay, A (reprint author), DOE Joint BioEnergy Inst, Emeryville, CA 94608 USA.; Mukhopadhyay, A (reprint author), Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. EM amukhopadhyay@lbl.gov FU U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]; Lawrence Berkeley National Laboratory [DE-AC02-05CH11231] FX U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research [contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the U.S. Department of Energy]. Funding for open access charge: Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]. NR 52 TC 0 Z9 0 U1 3 U2 3 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-1048 EI 1362-4962 J9 NUCLEIC ACIDS RES JI Nucleic Acids Res. PD JAN PY 2017 VL 45 IS 1 BP 496 EP 508 DI 10.1093/nar/gkw1023 PG 13 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA EO3DM UT WOS:000396575100043 ER PT J AU Naimark, OB Bayandin, YV Zocher, MA AF Naimark, O. B. Bayandin, Yu. V. Zocher, M. A. TI Collective Properties of Defects, Multiscale Plasticity, and Shock Induced Phenomena in Solids SO PHYSICAL MESOMECHANICS LA English DT Article DE structural relaxation; collective modes of defects; multiscale plasticity; shock waves ID DEFORMATION; INSTABILITIES; TEMPERATURES; TRANSITIONS; COPPER; MODEL; FLOW AB A statistically based approach is developed for the construction of constitutive equations that provides linkages between defect-induced mechanisms of structural relaxation, thermally activated plastic flow, and material response to extreme loading conditions. The collective properties of defects have been studied to establish the interaction of multiscale defect dynamics and plastic flow, and to explain the mechanisms leading to the universal self-similar structure of shock wave fronts. Pn explanation for structural universality of the steady-state plastic shock front (the four power law) and the self-similarity of shock wave profiles under reloading (unloading) is proposed. Structural characterization under transition from thermally activated dislocation glide to nonlinear dislocation drag effects is developed in terms of scaling invariants (effective temperatures) related to mesodefect induced morphology formed during the different stages of plastic deformation. C1 [Naimark, O. B.; Bayandin, Yu. V.] Russian Acad Sci, Inst Continous Media Mech, Ural Branch, Perm 614013, Russia. [Zocher, M. A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Naimark, OB (reprint author), Russian Acad Sci, Inst Continous Media Mech, Ural Branch, Perm 614013, Russia. EM naimark@icmm.ru FU Program of the Fundamental Research of UrB RAS [15-10-1-18] FX Research was supported by the Program of the Fundamental Research of UrB RAS (project 15-10-1-18). NR 43 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-9599 EI 1990-5424 J9 PHYS MESOMECH JI Phys. Mesomech. PD JAN PY 2017 VL 20 IS 1 BP 10 EP 30 DI 10.1134/S1029959917010027 PG 21 WC Mechanics; Materials Science, Characterization & Testing SC Mechanics; Materials Science GA EM1CV UT WOS:000395056600002 ER PT J AU Vasilyev, S Abgrall, N Arnquist, IJ Avignone, FT Balderrot-Barrera, CX Barabash, AS Bertrand, FE Bradley, AW Brudanin, V Busch, M Buuck, M Byram, D Caldwell, AS Chan, YD Christofferson, CD Cuesta, C Detwiler, JA Efremenko, Y Ejiri, H Elliott, SR Galindo-Uribarri, A Gilliss, T Giovanetti, GK Goett, J Green, MP Gruszko, J Guinn, I Guiseppe, VE Henning, R Hoppe, EW Howard, S Howe, MA Jasinski, BR Keeter, KE Kidd, MF Konovalov, SI Kouzes, RT LaFerriere, BD Leon, J MacMullin, J Martin, RD Meijer, SJ Mertens, S Orrell, JL O'Shaughnessy, C Poon, AWP Radford, DC Rager, J Rielage, K Robertson, RGH Romero-Romero, E Shanks, B Shirchenko, M Snyder, N Suriano, AM Tedeschi, D Trimble, JE Varner, RL Vetter, K Vorren, K White, BR Wilkerson, JF Wiseman, C Xu, W Yakushev, E Yu, CH Yumatov, V Zhitnikov, I AF Vasilyev, S. Abgrall, N. Arnquist, I. J. Avignone, F. T., III Balderrot-Barrera, C. X. Barabash, A. S. Bertrand, F. E. Bradley, A. W. Brudanin, V. Busch, M. Buuck, M. Byram, D. Caldwell, A. S. Chan, Y-D. Christofferson, C. D. Cuesta, C. Detwiler, J. A. Efremenko, Yu. Ejiri, H. Elliott, S. R. Galindo-Uribarri, A. Gilliss, T. Giovanetti, G. K. Goett, J. Green, M. P. Gruszko, J. Guinn, I. Guiseppe, V. E. Henning, R. Hoppe, E. W. Howard, S. Howe, M. A. Jasinski, B. R. Keeter, K. E. Kidd, M. F. Konovalov, S. I. Kouzes, R. T. LaFerriere, B. D. Leon, J. MacMullin, J. Martin, R. D. Meijer, S. J. Mertens, S. Orrell, J. L. O'Shaughnessy, C. Poon, A. W. P. Radford, D. C. Rager, J. Rielage, K. Robertson, R. G. H. Romero-Romero, E. Shanks, B. Shirchenko, M. Snyder, N. Suriano, A. M. Tedeschi, D. Trimble, J. E. Varner, R. L. Vetter, K. Vorren, K. White, B. R. Wilkerson, J. F. Wiseman, C. Xu, W. Yakushev, E. Yu, C. -H. Yumatov, V. Zhitnikov, I. CA MAJORANA Collaboration TI Status of the MAJORANA DEMONSTRATOR SO PHYSICS OF PARTICLES AND NUCLEI LA English DT Article; Proceedings Paper CT International Workshop on Prospects of Particle Physics - Neutrino Physics and Astrophysics CY FEB 01-08, 2015 CL Valday, RUSSIA ID NEUTRINO MASS; DECAY AB The MAJORANA Collaboration is constructing the MAJORANA DEMONSTRATOR, an ultralow background, 40-kg modular high purity Ge (HPGe) detector array to search for neutrinoless double-beta decay (0 nu beta beta-decay) in Ge-76. The goal of the experiment is to demonstrate a background rate at or below 3 counts/(t-y) in the 4 keV region of interest (ROI) around the 2039 keV Q-value for Ge-76 0 nu beta beta-decay. In this paper, the status of the MAJORANA DEMONSTRATOR, including its design and measurements of properties of the HPGe crystals is presented. C1 [Vasilyev, S.; Brudanin, V.; Shirchenko, M.; Yakushev, E.; Zhitnikov, I.] Joint Inst Nucl Res, Dubna, Russia. [Abgrall, N.; Bradley, A. W.; Chan, Y-D.; Mertens, S.; Poon, A. W. P.; Vetter, K.] Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA USA. [Arnquist, I. J.; Hoppe, E. W.; Kouzes, R. T.; LaFerriere, B. D.; Orrell, J. L.] Pacific Northwest Natl Lab, Richland, WA USA. [Avignone, F. T., III; Guiseppe, V. E.; Tedeschi, D.; Wiseman, C.] Univ South Carolina, Dept Phys & Astron, Columbia, SC USA. [Avignone, F. T., III; Balderrot-Barrera, C. X.; Bertrand, F. E.; Galindo-Uribarri, A.; Green, M. P.; Radford, D. C.; Romero-Romero, E.; Varner, R. L.; White, B. R.; Wilkerson, J. F.; Yu, C. -H.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Barabash, A. S.; Konovalov, S. I.; Yumatov, V.] Inst Theoret & Expt Phys, Moscow, Russia. [Efremenko, Yu.; Romero-Romero, E.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Busch, M.] Duke Univ, Dept Phys, Durham, NC 27706 USA. [Busch, M.; Gilliss, T.; Giovanetti, G. K.; Henning, R.; Howe, M. A.; MacMullin, J.; Meijer, S. J.; O'Shaughnessy, C.; Rager, J.; Shanks, B.; Trimble, J. E.; Vorren, K.; Wilkerson, J. F.] Triangle Univ Nucl Lab, Durham, NC 27706 USA. [Buuck, M.; Cuesta, C.; Detwiler, J. A.; Gruszko, J.; Guinn, I.; Leon, J.; Robertson, R. G. H.] Univ Washington, Ctr Expt Nucl Phys & Astrophys, Seattle, WA 98195 USA. [Buuck, M.; Cuesta, C.; Detwiler, J. A.; Gruszko, J.; Guinn, I.; Leon, J.; Robertson, R. G. H.] Univ Washington, Dept Phys, Seattle, WA 98195 USA. [Byram, D.; Jasinski, B. R.; Martin, R. D.; Snyder, N.] Univ South Dakota, Dept Phys, Vermillion, SD USA. [Caldwell, A. S.; Christofferson, C. D.; Howard, S.; Suriano, A. M.] South Dakota Sch Mines & Technol, Rapid City, SD USA. [Ejiri, H.] Osaka Univ, Res Ctr Nucl Phys, Osaka, Japan. [Ejiri, H.] Osaka Univ, Dept Phys, Osaka, Japan. [Elliott, S. R.; Goett, J.; Rielage, K.; Xu, W.] Los Alamos Natl Lab, Los Alamos, NM USA. [Gilliss, T.; Giovanetti, G. K.; Henning, R.; Howe, M. A.; MacMullin, J.; Meijer, S. J.; O'Shaughnessy, C.; Rager, J.; Shanks, B.; Trimble, J. E.; Vorren, K.; Wilkerson, J. F.] Univ N Carolina, Dept Phys & Astron, Chapel Hill, NC USA. [Keeter, K. E.] Black Hills State Univ, Dept Phys, Spearfish, SD 57799 USA. [Kidd, M. F.] Tennessee Technol Univ, Cookeville, TN USA. RP Vasilyev, S (reprint author), Joint Inst Nucl Res, Dubna, Russia. EM svasilyev@jinr.ru FU U.S. Department of Energy, Office of Science, Office of Nuclear Physics; Particle Astrophysics Program of the National Science Foundation; Russian Foundation for Basic Research FX This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics. We acknowledge support from the Particle Astrophysics Program of the National Science Foundation. This research uses these US DOE Office of Science User Facilities: the National Energy Research Scientific Computing Center and the Oak Ridge Leadership Computing Facility. We acknowledge support from the Russian Foundation for Basic Research. We thank our hosts and colleagues at the Sanford Underground Research Facility for their support. NR 19 TC 0 Z9 0 U1 0 U2 0 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 1063-7796 EI 1531-8559 J9 PHYS PART NUCLEI+ JI Phys. Part. Nuclei PD JAN PY 2017 VL 48 IS 1 BP 27 EP 33 DI 10.1134/S1063779616060253 PG 7 WC Physics, Particles & Fields SC Physics GA EL3RJ UT WOS:000394536300005 ER PT J AU Ashourvan, A Diamond, PH AF Ashourvan, Arash Diamond, P. H. TI On the emergence of macroscopic transport barriers from staircase structures SO PHYSICS OF PLASMAS LA English DT Article ID DRIFT-WAVE TURBULENCE; ZONAL FLOWS; CYLINDRICAL PLASMA; MODES; FLUID; SHEAR; SIMULATIONS; DYNAMICS; GRADIENT; LAYERS AB This paper presents a theory for the formation and evolution of coupled density staircases and zonal shear profiles in a simple model of drift-wave turbulence. Density, vorticity, and fluctuation potential enstrophy are the fields evolved in this system. Formation of staircase structures is due to inhomogeneous mixing of generalized potential vorticity (PV), resulting in the sharpening of density and vorticity gradients in some regions, and weakening them in others. When the PV gradients steepen, the density staircase structure develops into a lattice of mesoscale "jumps," and "steps," which are, respectively, the regions of local gradient steepening and flattening. The jumps merge and migrate in radius, leading to the development of macroscale profile structures from mesoscale elements. The positive feedback process, which drives the staircase formation occurs via a Rhines scale dependent mixing length. We present extensive studies of bifurcation physics of the global state, including results on the global flux-gradient relations (flux landscapes) predicted by the model. Furthermore, we demonstrate that, depending on the sources and boundary conditions, either a region of enhanced confinement, or a region with strong turbulence can form at the edge. This suggests that the profile self-organization is a global process, though one which can be described by a local, but nonlinear model. This model is the first to demonstrate how the mesoscale condensation of staircases leads to global states of enhanced confinement. Published by AIP Publishing. C1 [Ashourvan, Arash] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Diamond, P. H.] Univ Calif San Diego, Ctr Momentum Transport & Flow Org, La Jolla, CA 92093 USA. [Diamond, P. H.] Univ Calif San Diego, Energy Res Ctr, La Jolla, CA 92093 USA. [Diamond, P. H.] Univ Calif San Diego, CASS, La Jolla, CA 92093 USA. [Diamond, P. H.] Univ Calif San Diego, Dept Phys, La Jolla, CA 92093 USA. RP Ashourvan, A (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. FU U.S. Department of Energy [DE-FG02-04ER54738, DE-SC0008378]; CMTFO FX This research was supported by the U.S. Department of Energy Grant Nos. DE-FG02-04ER54738, and DE-SC0008378 and CMTFO. We thank G. Dif-Pradalier, Y. Kosuga, O. D. Gurcan, M. Malkov, D. W. Hughes, and G. R. Tynan for useful discussions. The authors thank the participants in the 2015 Festival de Theorie, (Aix-en-Provence, France) for many stimulating discussions. NR 36 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 2017 VL 24 IS 1 AR 012305 DI 10.1063/1.4973660 PG 18 WC Physics, Fluids & Plasmas SC Physics GA EM6AL UT WOS:000395395100022 ER PT J AU Bennett, N Blasco, M Breeding, K Constantino, D DeYoung, A DiPuccio, V Friedman, J Gall, B Gardner, S Gatling, J Hagen, EC Luttman, A Meehan, BT Misch, M Molnar, S Morgan, G O'Brien, R Robbins, L Rundberg, R Sipe, N Welch, DR Yuan, V AF Bennett, N. Blasco, M. Breeding, K. Constantino, D. DeYoung, A. DiPuccio, V. Friedman, J. Gall, B. Gardner, S. Gatling, J. Hagen, E. C. Luttman, A. Meehan, B. T. Misch, M. Molnar, S. Morgan, G. O'Brien, R. Robbins, L. Rundberg, R. Sipe, N. Welch, D. R. Yuan, V. TI Development of the dense plasma focus for short-pulse applications SO PHYSICS OF PLASMAS LA English DT Article ID PARTICLE-IN-CELL; NEUTRON EMISSION; ACTIVATION; DEVICE; ELECTRON; OPTIMIZATION; PERSPECTIVES; SIMULATION; RADIATION; TRANSPORT AB The dense plasma focus (DPF) has long been considered a compact source for pulsed neutrons and has traditionally been optimized for the total neutron yield. In this paper, we describe the efforts to optimize the DPF for short-pulse applications by introducing a reentrant cathode at the end of the coaxial plasma gun. The resulting neutron pulse widths are reduced by an average of 2169% from the traditional long-drift DPF design. Pulse widths and yields achieved from deuterium-tritium fusion at 2 MA are 61.8 +/- 30.7 ns FWHM and 1.84 +/- 0.49 x 10(12) neutrons per shot. Simulations were conducted concurrently to elucidate the DPF operation and confirm the role of the reentrant cathode. A hybrid fluid-kinetic particle-in-cell modeling capability demonstrates correct sheath velocities, plasma instabilities, and fusion yield rates. Consistent with previous findings that the DPF is dominated by beam-target fusion from superthermal ions, we estimate that the thermonuclear contribution is at the 1% level. Published by AIP Publishing. C1 [Bennett, N.; Blasco, M.; Breeding, K.; Constantino, D.; DiPuccio, V.; Friedman, J.; Gall, B.; Gardner, S.; Gatling, J.; Hagen, E. C.; Luttman, A.; Meehan, B. T.; Misch, M.; Molnar, S.; O'Brien, R.; Robbins, L.; Sipe, N.] Natl Secur Technol LLC, Las Vegas, NV 89193 USA. [DeYoung, A.; Morgan, G.; Rundberg, R.; Yuan, V.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Welch, D. R.] Voss Sci LLC, Albuquerque, NM 87108 USA. RP Bennett, N (reprint author), Natl Secur Technol LLC, Las Vegas, NV 89193 USA. FU U.S. Department of Energy, National Nuclear Security Administration, Office of Defense Nuclear Nonproliferation Research and Development [DE-AC52-06NA25946]; U.S. Department of Energy FX This manuscript has been authored by the National Security Technologies, LLC, under Contract No. DE-AC52-06NA25946 with the U.S. Department of Energy, National Nuclear Security Administration, Office of Defense Nuclear Nonproliferation Research and Development. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The U.S. Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan) DOE/NV/25946-3065. NR 55 TC 0 Z9 0 U1 1 U2 1 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 2017 VL 24 IS 1 AR 012702 DI 10.1063/1.4973227 PG 10 WC Physics, Fluids & Plasmas SC Physics GA EM6AL UT WOS:000395395100037 ER PT J AU Hess, MH Hutsel, BT Jennings, CA VanDevender, JP Sefkow, AB Gomez, MR Knapp, PF Laity, GR Dolan, DH Lamppa, DC Peterson, KJ Stygar, WA Sinars, DB AF Hess, M. H. Hutsel, B. T. Jennings, C. A. VanDevender, J. P. Sefkow, A. B. Gomez, M. R. Knapp, P. F. Laity, G. R. Dolan, D. H. Lamppa, D. C. Peterson, K. J. Stygar, W. A. Sinars, D. B. TI Detection of an anomalous pressure on a magneto-inertial-fusion load current diagnostic SO PHYSICS OF PLASMAS LA English DT Article ID CONSTITUTIVE MODEL; FLOW AB Recent Magnetized Liner Inertial Fusion experiments at the Sandia National Laboratories Z pulsed power facility have featured a PDV (Photonic Doppler Velocimetry) diagnostic in the final power feed section for measuring load current. In this paper, we report on an anomalous pressure that is detected on this PDV diagnostic very early in time during the current ramp. Early time load currents that are greater than both B-dot upstream current measurements and existing Z machine circuit models by at least 1 MA would be necessary to describe the measured early time velocity of the PDV flyer. This leads us to infer that the pressure producing the early time PDV flyer motion cannot be attributed to the magnetic pressure of the load current but rather to an anomalous pressure. Using the MHD code ALEGRA, we are able to compute a time-dependent anomalous pressure function, which when added to the magnetic pressure of the load current, yields simulated flyer velocities that are in excellent agreement with the PDV measurement. We also provide plausible explanations for what could be the origin of the anomalous pressure. Published by AIP Publishing. C1 [Hess, M. H.; Hutsel, B. T.; Jennings, C. A.; VanDevender, J. P.; Sefkow, A. B.; Gomez, M. R.; Knapp, P. F.; Laity, G. R.; Dolan, D. H.; Lamppa, D. C.; Peterson, K. J.; Stygar, W. A.; Sinars, D. B.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Sefkow, A. B.] Univ Rochester, Laser Energet Lab, 250 East River Rd, Rochester, NY 14623 USA. RP Hess, MH (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM mhess@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX M. Hess would like to thank M. Cuneo, R. Lemke, G. Robertson, E. Hamilton, J. Reneker, A. Maurer, J. Gluth, E. Scoglietti, and S. Payne for their helpful input into this paper. 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 No. DE-AC04-94AL85000. NR 24 TC 0 Z9 0 U1 1 U2 1 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 2017 VL 24 IS 1 AR 013119 DI 10.1063/1.4975021 PG 6 WC Physics, Fluids & Plasmas SC Physics GA EM6AL UT WOS:000395395100068 ER PT J AU Kim, K Chang, CS Seo, J Ku, S Choe, W AF Kim, Kyuho Chang, C. S. Seo, Janghoon Ku, S. Choe, W. TI What happens to full-f gyrokinetic transport and turbulence in a toroidal wedge simulation? SO PHYSICS OF PLASMAS LA English DT Article ID PLASMA AB In order to save the computing time or to fit the simulation size into a limited computing hardware in a gyrokinetic turbulence simulation of a tokamak plasma, a toroidal wedge simulation may be utilized in which only a partial toroidal section is modeled with a periodic boundary condition in the toroidal direction. The most severe restriction in the wedge simulation is expected to be in the longest wavelength turbulence, i.e., ion temperature gradient (ITG) driven turbulence. The global full-f gyrokinetic code XGC1 is used to compare the transport and turbulence properties from a toroidal wedge simulation against the full torus simulation in an ITG unstable plasma in a model toroidal geometry. It is found that (1) the convergence study in the wedge number needs to be conducted all the way down to the full torus in order to avoid a false convergence, (2) a reasonably accurate simulation can be performed if the correct wedge number N can be identified, (3) the validity of a wedge simulation may be checked by performing a wave-number spectral analysis of the turbulence amplitude vertical bar delta Phi vertical bar and assuring that the variation of delta Phi between the discrete k(theta) values is less than 25% compared to the peak vertical bar delta Phi vertical bar, and (4) a frequency spectrum may not be used for the validity check of a wedge simulation. Published by AIP Publishing. C1 [Kim, Kyuho; Chang, C. S.; Seo, Janghoon; Choe, W.] Korea Adv Inst Sci & Technol, Dept Phys, Daejeon 34141, South Korea. [Chang, C. S.; Ku, S.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Seo, Janghoon] Korea Inst Nucl Nonproliferat & Control, Daejeon 34054, South Korea. RP Chang, CS (reprint author), Korea Adv Inst Sci & Technol, Dept Phys, Daejeon 34141, South Korea. EM cschang@pppl.gov FU National Research Foundation of Korea (NRF) [NRF-2014M1A7A1A03045191]; U.S. Department of Energy [DE-AC02-09CH11466]; [DE-AC02-05CH11231] FX This work has been funded by the National Research Foundation of Korea (NRF) under Contract No. NRF-2014M1A7A1A03045191 and by the U.S. Department of Energy under Contract No. DE-AC02-09CH11466. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported under Contract No. DE-AC02-05CH11231. The corresponding author wishes to thank Dr. Y. Idomura for helpful discussions. NR 17 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 2017 VL 24 IS 1 AR 012306 DI 10.1063/1.4974777 PG 8 WC Physics, Fluids & Plasmas SC Physics GA EM6AL UT WOS:000395395100023 ER PT J AU Park, YS Sabbagh, SA Ko, WH Bak, JG Berkery, JW Bialek, JM Choi, MJ Hahn, SH In, YK Jardin, SC Jeon, YM Kim, J Kwak, JG Lee, SG Oh, YK Park, HK Yoon, SW Yun, GS AF Park, Y. S. Sabbagh, S. A. Ko, W. H. Bak, J. G. Berkery, J. W. Bialek, J. M. Choi, M. J. Hahn, S. H. In, Y. K. Jardin, S. C. Jeon, Y. M. Kim, J. Kwak, J. G. Lee, S. G. Oh, Y. K. Park, H. K. Yoon, S. W. Yun, G. S. TI Investigation of instabilities and rotation alteration in high beta KSTAR plasmas SO PHYSICS OF PLASMAS LA English DT Article ID TOROIDAL-MOMENTUM DISSIPATION; RESISTIVE MHD MODES; VISCOSITY; STABILITY; TOKAMAKS AB H-mode plasma operation of the Korea Superconducting Tokamak Advanced Research (KSTAR) device has been expanded to significantly surpass the ideal MHD no-wall beta limit. Plasmas with high normalized beta, beta(N), up to 4.3 have been achieved with reduced plasma internal inductance, l(i), to near 0.7, exceeding the computed n = 1 ideal no-wall limit by a factor of 1.6. Pulse lengths at maximum beta(N) were extended to longer pulses by new, more rapid control. The stability of the observed m/n = 2/1 tearing mode that limited the achieved high beta(N) is computed by the M3D-C-1 code, and the effect of sheared toroidal rotation to tearing stability is examined. As a method to affect the mode stability in high beta(N) plasmas, the non-resonant alteration of the rotation profile by non-axisymmetric magnetic fields has been used, enabling a study of the underlying neoclassical toroidal viscosity (NTV) physics and stability dependence on rotation. Non-axisymmetric field spectra were applied using in-vessel control coils (IVCCs) with varied n = 2 field configurations to alter the plasma toroidal rotation profile in high beta H-mode plasmas and to analyze their effects on the rotation. The rotation profile was significantly altered with rotation reduced by more than 60% without tearing activity or mode locking. To investigate the physical characteristics and scaling of the measured rotation braking by NTV, changes in the rotation profile are analytically examined in steady state. The expected NTV scaling with the square of the normalized applied field perturbation agrees with the measured profile change delta B2.1-2.3. The NTV is also found to scale as T-i (2.1-2.4), in general agreement with the low collisionality "1/v" regime scaling of the NTV theory (TNTV-(1/v) proportional to T-i (2.5)). Published by AIP Publishing. C1 [Park, Y. S.; Sabbagh, S. A.; Berkery, J. W.; Bialek, J. M.] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. [Ko, W. H.; Bak, J. G.; Choi, M. J.; Hahn, S. H.; In, Y. K.; Jeon, Y. M.; Kim, J.; Kwak, J. G.; Lee, S. G.; Oh, Y. K.; Park, H. K.; Yoon, S. W.] Natl Fus Res Inst, Daejeon 34133, South Korea. [Jardin, S. C.] Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. [Park, H. K.] Ulsan Natl Inst Sci & Technol, Ulsan 44919, South Korea. [Yun, G. S.] Pohang Univ Sci & Technol, Pohang 37673, South Korea. RP Park, YS (reprint author), Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. EM ypark@pppl.gov OI jardin, stephen/0000-0001-6390-6908 FU U.S. Department of Energy [DE-FG02-99ER54524] FX This research was supported by the U.S. Department of Energy under Contract No. DE-FG02-99ER54524. NR 34 TC 0 Z9 0 U1 3 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 2017 VL 24 IS 1 AR 012512 DI 10.1063/1.4974170 PG 11 WC Physics, Fluids & Plasmas SC Physics GA EM6AL UT WOS:000395395100035 ER PT J AU Slutz, SA Jennings, CA Awe, TJ Shipley, GA Hutsel, BT Lamppa, DC AF Slutz, S. A. Jennings, C. A. Awe, T. J. Shipley, G. A. Hutsel, B. T. Lamppa, D. C. TI Auto-magnetizing liners for magnetized inertial fusion SO PHYSICS OF PLASMAS LA English DT Article ID CONFINEMENT FUSION; TARGET; FUEL AB The MagLIF (Magnetized Liner Inertial Fusion) concept [Slutz et al., Phys. Plasmas 17, 056303 (2010)] has demonstrated fusion-relevant plasma conditions [Gomez et al., Phys. Rev. Lett. 113, 155003 (2014)] on the Z accelerator using external field coils to magnetize the fuel before compression. We present a novel concept (AutoMag), which uses a composite liner with helical conduction paths separated by insulating material to provide fuel magnetization from the early part of the drive current, which by design rises slowly enough to avoid electrical breakdown of the insulators. Once the magnetization field is established, the drive current rises more quickly, which causes the insulators to break down allowing the drive current to follow an axial path and implode the liner in the conventional z-pinch manner. There are two important advantages to AutoMag over external field coils for the operation of MagLIF. Low inductance magnetically insulated power feeds can be used to increase the drive current, and AutoMag does not interfere with diagnostic access. Also, AutoMag enables a pathway to energy applications for MagLIF, since expensive field coils will not be damaged each shot. Finally, it should be possible to generate Field Reversed Configurations (FRC) by using both external field coils and AutoMag in opposite polarities. This would provide a means to studying FRC liner implosions on the 100 ns time scale. Published by AIP Publishing. C1 [Slutz, S. A.; Jennings, C. A.; Awe, T. J.; Shipley, G. A.; Hutsel, B. T.; Lamppa, D. C.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Slutz, SA (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. FU United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We acknowledge useful discussions with R. D. McBride, D. C. Rovang, and M. R. Gomez. Sandia is a multi-program laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. NR 26 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 2017 VL 24 IS 1 AR 012704 DI 10.1063/1.4973551 PG 8 WC Physics, Fluids & Plasmas SC Physics GA EM6AL UT WOS:000395395100039 ER PT J AU Saez-Aguayo, S Rautengarten, C Temple, H Sanhueza, D Ejsmentewicz, T Sandoval-Ibanez, O Donas, D Parra-Rojas, JP Ebert, B Lehner, A Mollet, JC Dupree, P Scheller, HV Heazlewood, JL Reyes, FC Orellana, A AF Saez-Aguayo, Susana Rautengarten, Carsten Temple, Henry Sanhueza, Dayan Ejsmentewicz, Troy Sandoval-Ibanez, Omar Donas, Daniela Pablo Parra-Rojas, Juan Ebert, Berit Lehner, Arnaud Mollet, Jean-Claude Dupree, Paul Scheller, Henrik V. Heazlewood, Joshua L. Reyes, Francisca C. Orellana, Ariel TI UUAT1 Is a Golgi-Localized UDP-Uronic Acid Transporter That Modulates the Polysaccharide Composition of Arabidopsis Seed Mucilage SO PLANT CELL LA English DT Article ID NUCLEOTIDE-SUGAR TRANSPORTERS; CELL-WALL BIOSYNTHESIS; GLUCOSE/UDP-GALACTOSE TRANSPORTER; GDP-L-FUCOSE; ENDOPLASMIC-RETICULUM; FUNCTIONAL CLONING; COAT MUCILAGE; GENE FAMILY; PECTIC POLYSACCHARIDES; MOLECULAR-CLONING AB UDP-glucuronic acid (UDP-GlcA) is the precursor of many plant cell wall polysaccharides and is required for production of seed mucilage. Following synthesis in the cytosol, it is transported into the lumen of the Golgi apparatus, where it is converted to UDP-galacturonic acid (UDP-GalA), UDP-arabinose, and UDP-xylose. To identify the Golgi-localized UDP-GlcA transporter, we screened Arabidopsis thaliana mutants in genes coding for putative nucleotide sugar transporters for altered seed mucilage, a structure rich in the GalA-containing polysaccharide rhamnogalacturonan I. As a result, we identified UUAT1, which encodes a Golgi-localized protein that transports UDP-GlcA and UDP-GalA in vitro. The seed coat of uuat1 mutants had less GalA, rhamnose, and xylose in the soluble mucilage, and the distal cell walls had decreased arabinan content. Cell walls of other organs and cells had lower arabinose levels in roots and pollen tubes, but no differences were observed in GalA or xylose contents. Furthermore, the GlcA content of glucuronoxylan in the stem was not affected in the mutant. Interestingly, the degree of homogalacturonan methylation increased in uuat1. These results suggest that this UDP-GlcA transporter plays a key role defining the seed mucilage sugar composition and that its absence produces pleiotropic effects in this component of the plant extracellular matrix. C1 [Saez-Aguayo, Susana; Temple, Henry; Sanhueza, Dayan; Ejsmentewicz, Troy; Sandoval-Ibanez, Omar; Donas, Daniela; Pablo Parra-Rojas, Juan; Reyes, Francisca C.; Orellana, Ariel] Univ Andres Bello, FONDAP Ctr Genome Regulat, Fac Ciencias Biol, Ctr Biotecnol Vegetal, Santiago, Chile. [Rautengarten, Carsten; Ebert, Berit; Heazlewood, Joshua L.] Univ Melbourne, Sch BioSci, ARC Ctr Excellence Plant Cell Walls, Melbourne, Vic 3010, Australia. [Lehner, Arnaud; Mollet, Jean-Claude] Normandy Univ, UniRouen, IRIB,EA4358, Lab Glycobiol & Matrice Extracellulaire Vegetale, Vasi, France. [Dupree, Paul] Univ Cambridge, Dept Biochem, Cambridge CB2 1QW, England. [Scheller, Henrik V.; Heazlewood, Joshua L.] Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Berkeley, CA 94702 USA. [Scheller, Henrik V.; Heazlewood, Joshua L.] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94702 USA. [Scheller, Henrik V.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. RP Reyes, FC; Orellana, A (reprint author), Univ Andres Bello, FONDAP Ctr Genome Regulat, Fac Ciencias Biol, Ctr Biotecnol Vegetal, Santiago, Chile. EM francisca.reyes.marquez@gmail.com; aorellana@unab.cl OI Sandoval Ibanez, Omar/0000-0002-4513-1704 FU FONDECYT [11130498, 3140415, 1151335]; Fondo de Areas Prioritarias-Centro de Regulacion del Genoma [15090007]; ECOS-CONICYT [C14B02, PFB-16]; CONICYT; U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]; Australian Research Council [FT130101165]; VASI research network from the Upper Normandy region; French ministry of research FX This work was supported by FONDECYT 11130498 (to F.C.R.), FONDECYT 3140415 (to S.S.-A.), FONDECYT 1151335, Fondo de Areas Prioritarias-Centro de Regulacion del Genoma-15090007, ECOS-CONICYT C14B02 and PFB-16 (to A.O.), and a CONICYT fellowship to H.T. Work conducted by the Joint BioEnergy Institute was 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. J.L.H. is supported by an Australian Research Council Future Fellowship (FT130101165). Work conducted by Glyco-MEV (J.-C.M. and A.L.)was in part supported by the VASI research network from the Upper Normandy region and the French ministry of research. We thank Miriam Barros for her advice and expertise in confocal microscopy. We also thank Hernan Salinas and Alvaro Miquel for technical assistance with HPAE Canalysis, and Flavien Dardelle and Francois Le Mauff for technical assistance with gas chromatography analyses of pollen tube cell walls. NR 79 TC 0 Z9 0 U1 2 U2 2 PU AMER SOC PLANT BIOLOGISTS PI ROCKVILLE PA 15501 MONONA DRIVE, ROCKVILLE, MD 20855 USA SN 1040-4651 EI 1532-298X J9 PLANT CELL JI Plant Cell PD JAN PY 2017 VL 29 IS 1 BP 129 EP 143 DI 10.1105/tpc.16.00465 PG 15 WC Biochemistry & Molecular Biology; Plant Sciences; Cell Biology SC Biochemistry & Molecular Biology; Plant Sciences; Cell Biology GA EK7UC UT WOS:000394129700011 PM 28062750 ER PT J AU Miller, ND Haase, NJ Lee, J Kaeppler, SM de Leon, N Spalding, EP AF Miller, Nathan D. Haase, Nicholas J. Lee, Jonghyun Kaeppler, Shawn M. de Leon, Natalia Spalding, Edgar P. TI A robust, high-throughput method for computing maize ear, cob, and kernel attributes automatically from images SO PLANT JOURNAL LA English DT Article DE Zea mays; image analysis; kernel shape; kernel spacing; Fourier transform; kernel counting; ear size; high-throughput phenotyping; technical advance ID GENETIC-ANALYSIS; SEED SIZE; TRAITS; ARABIDOPSIS; MORPHOLOGY; LENGTH; LOCUS; SET AB Grain yield of the maize plant depends on the sizes, shapes, and numbers of ears and the kernels they bear. An automated pipeline that can measure these components of yield from easily-obtained digital images is needed to advance our understanding of this globally important crop. Here we present three custom algorithms designed to compute such yield components automatically from digital images acquired by a lowcost platform. One algorithm determines the average space each kernel occupies along the cob axis using a sliding-window Fourier transform analysis of image intensity features. A second counts individual kernels removed from ears, including those in clusters. A third measures each kernel's major and minor axis after a Bayesian analysis of contour points identifies the kernel tip. Dimensionless ear and kernel shape traits that may interrelate yield components are measured by principal components analysis of contour point sets. Increased objectivity and speed compared to typical manual methods are achieved without loss of accuracy as evidenced by high correlations with ground truth measurements and simulated data. Millimeter-scale differences among ear, cob, and kernel traits that ranged more than 2.5-fold across a diverse group of inbred maize lines were resolved. This system for measuring maize ear, cob, and kernel attributes is being used by multiple research groups as an automated Web service running on community high-throughput computing and distributed data storage infrastructure. Users may create their own workflow using the source code that is staged for download on a public repository. C1 [Miller, Nathan D.; Lee, Jonghyun; Spalding, Edgar P.] Univ Wisconsin, Dept Bot, 430 Lincoln Dr, Madison, WI 53706 USA. [Haase, Nicholas J.; Kaeppler, Shawn M.; de Leon, Natalia] Univ Wisconsin, Dept Agron, 1575 Linden Dr, Madison, WI 53706 USA. [Kaeppler, Shawn M.; de Leon, Natalia] DOE Great Lakes Bioenergy Res Ctr, 445 Henry Mall, Madison, WI 53706 USA. RP Spalding, EP (reprint author), Univ Wisconsin, Dept Bot, 430 Lincoln Dr, Madison, WI 53706 USA. EM spalding@wisc.edu FU National Science Foundation grant [IOS-1444456]; United States Department of Agriculture (USDA) Hatch grant [WIS01639] FX This work was supported by National Science Foundation grant IOS-1444456 to Edgar P. Spalding and United States Department of Agriculture (USDA) Hatch grant WIS01639 to Natalia de Leon. The authors thank Professors Miron Livny Joe Lauer for helpful discussions. The authors declare no conflicts of interest. NR 37 TC 2 Z9 2 U1 1 U2 1 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0960-7412 EI 1365-313X J9 PLANT J JI Plant J. PD JAN PY 2017 VL 89 IS 1 BP 169 EP 178 DI 10.1111/tpj.13320 PG 10 WC Plant Sciences SC Plant Sciences GA EN2AA UT WOS:000395810500013 PM 27585732 ER PT J AU Bouche, F Woods, DP Amasino, RM AF Bouche, Frederic Woods, Daniel P. Amasino, Richard M. TI Winter Memory throughout the Plant Kingdom: Different Paths to Flowering SO PLANT PHYSIOLOGY LA English DT Article ID PSEUDO-RESPONSE-REGULATOR; AGE-DEPENDENT RESPONSE; ARABIDOPSIS-THALIANA; LOCUS-C; TRANSCRIPTION FACTOR; VERNALIZATION RESPONSE; MOLECULAR-BASIS; ARABIS-ALPINA; SUGAR-BEET; EVOLUTIONARY CONSERVATION C1 [Bouche, Frederic; Woods, Daniel P.; Amasino, Richard M.] Univ Wisconsin, Dept Biochem, Madison, WI 53706 USA. [Woods, Daniel P.; Amasino, Richard M.] US DOE, Great Lakes Bioenergy Res Ctr, Madison, WI 53726 USA. RP Amasino, RM (reprint author), Univ Wisconsin, Dept Biochem, Madison, WI 53706 USA.; Amasino, RM (reprint author), US DOE, Great Lakes Bioenergy Res Ctr, Madison, WI 53726 USA. EM amasino@biochem.wisc.edu OI Bouche, Frederic/0000-0002-8017-0071 FU National Science Foundation [IOS-1258126]; Great Lakes Bioenergy Research Center (Department of Energy Biological and Environmental Research Office of Science) [DE-FCO2-07ER64494]; University of Wisconsin-Madison; Belgian American Educational Foundation FX This work was supported by the National Science Foundation (grant no. IOS-1258126), the Great Lakes Bioenergy Research Center (Department of Energy Biological and Environmental Research Office of Science grant no. DE-FCO2-07ER64494), and the University of Wisconsin-Madison to R.M.A. F.B. is supported by a postdoctoral fellowship from the Belgian American Educational Foundation. NR 122 TC 1 Z9 1 U1 3 U2 3 PU AMER SOC PLANT BIOLOGISTS PI ROCKVILLE PA 15501 MONONA DRIVE, ROCKVILLE, MD 20855 USA SN 0032-0889 EI 1532-2548 J9 PLANT PHYSIOL JI Plant Physiol. PD JAN PY 2017 VL 173 IS 1 BP 27 EP 35 DI 10.1104/pp.16.01322 PG 9 WC Plant Sciences SC Plant Sciences GA EK7WL UT WOS:000394135800004 PM 27756819 ER PT J AU Xu, DW Shi, JX Rautengarten, C Yang, L Qian, XL Uzair, M Zhu, L Luo, Q An, GH Wassmann, F Schreiber, L Heazlewood, JL Scheller, HV Hu, JP Zhang, DB Liang, WQ AF Xu, Dawei Shi, Jianxin Rautengarten, Carsten Yang, Li Qian, Xiaoling Uzair, Muhammad Zhu, Lu Luo, Qian An, Gynheung Wassmann, Fritz Schreiber, Lukas Heazlewood, Joshua L. Scheller, Henrik Vibe Hu, Jianping Zhang, Dabing Liang, Wanqi TI Defective Pollen Wall 2 (DPW2) Encodes an Acyl Transferase Required for Rice Pollen Development SO PLANT PHYSIOLOGY LA English DT Article ID CHROMATOGRAPHY-MASS-SPECTROMETRY; FLUORESCENT FUSION PROTEINS; ANTHER DEVELOPMENT; CUTIN POLYESTER; TRANSIENT EXPRESSION; BAHD ACYLTRANSFERASE; EXINE DEVELOPMENT; PLANT DEVELOPMENT; GENE-EXPRESSION; FATTY-ACIDS AB Aliphatic and aromatic lipids are both essential structural components of the plant cuticle, an important interface between the plant and environment. Although cross links between aromatic and aliphatic or other moieties are known to be associated with the formation of leaf cutin and root and seed suberin, the contribution of aromatic lipids to the biosynthesis of anther cuticles and pollen walls remains elusive. In this study, we characterized the rice (Oryza sativa) male sterile mutant, defective pollen wall 2 (dpw2), which showed an abnormal anther cuticle, a defective pollen wall, and complete male sterility. Compared with the wild type, dpw2 anthers have increased amounts of cutin and waxes and decreased levels of lipidic and phenolic compounds. DPW2 encodes a cytoplasmically localized BAHD acyltransferase. In vitro assays demonstrated that recombinant DPW2 specifically transfers hydroxycinnamic acid moieties, using v-hydroxy fatty acids as acyl acceptors and hydroxycinnamoyl-CoAs as acyl donors. Thus, The cytoplasmic hydroxycinnamoyl-CoA: v-hydroxy fatty acid transferase DPW2 plays a fundamental role in male reproduction via the biosynthesis of key components of the anther cuticle and pollen wall. C1 [Xu, Dawei; Shi, Jianxin; Yang, Li; Qian, Xiaoling; Uzair, Muhammad; Zhu, Lu; Luo, Qian; Zhang, Dabing; Liang, Wanqi] Shanghai Jiao Tong Univ, Shanghai Jiao Tong Univ Univ Adelaide Joint Ctr A, Sch Life Sci Biotechnol, Joint Int Res Lab Metab & Dev Sci, Shanghai 200240, Peoples R China. [Rautengarten, Carsten; Heazlewood, Joshua L.] Univ Melbourne, Sch BioSci, ARC Ctr Excellence Plant Cell Walls, Melbourne, Vic 3010, Australia. [Rautengarten, Carsten; Heazlewood, Joshua L.; Scheller, Henrik Vibe] Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Berkeley, CA 94720 USA. [Rautengarten, Carsten; Heazlewood, Joshua L.; Scheller, Henrik Vibe] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. [An, Gynheung] Kyung Hee Univ, Crop Biotech Inst, Yongin 446701, South Korea. [An, Gynheung] Kyung Hee Univ, Grad Sch Biotechnol, Yongin 446701, South Korea. [Wassmann, Fritz; Schreiber, Lukas] Univ Bonn, Inst Cellular & Mol Bot, D-53115 Bonn, Germany. [Scheller, Henrik Vibe] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. [Hu, Jianping] Michigan State Univ, Dept Energy Plant Res Lab, E Lansing, MI 48824 USA. [Zhang, Dabing] Univ Adelaide, Sch Agr Food & Wine, Urrbrae, SA 5064, Australia. RP Liang, WQ (reprint author), Shanghai Jiao Tong Univ, Shanghai Jiao Tong Univ Univ Adelaide Joint Ctr A, Sch Life Sci Biotechnol, Joint Int Res Lab Metab & Dev Sci, Shanghai 200240, Peoples R China. EM wqliang@sjtu.edu.cn OI Xu, Dawei/0000-0002-8906-7070 FU National Key Basic Research Developments Program, Ministry of Science and Technology, China [2013CB126902]; National Transgenic Major Program [2016ZX08009003-003-007]; National Natural Science Foundation of China [31430009, 31322040, 31271698]; China Innovative Research Team, Ministry of Education, and the Programme of Introducing Talents of Discipline to Universities (111 Project) [B14016]; Science and Technology Commission of Shanghai Municipality [13JC1408200]; Leading Scientist in Agriculture of Shanghai Municipality; German Research Foundation (DFG); U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231] FX This work was supported by funds from the National Key Basic Research Developments Program, Ministry of Science and Technology, China (2013CB126902); National Transgenic Major Program (2016ZX08009003-003-007); the National Natural Science Foundation of China (31430009, 31322040, 31271698); China Innovative Research Team, Ministry of Education, and the Programme of Introducing Talents of Discipline to Universities (111 Project, B14016); the Science and Technology Commission of Shanghai Municipality (grant no. 13JC1408200); Leading Scientist in Agriculture of Shanghai Municipality; and the German Research Foundation (DFG; to L.S.). The 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. NR 98 TC 3 Z9 3 U1 4 U2 4 PU AMER SOC PLANT BIOLOGISTS PI ROCKVILLE PA 15501 MONONA DRIVE, ROCKVILLE, MD 20855 USA SN 0032-0889 EI 1532-2548 J9 PLANT PHYSIOL JI Plant Physiol. PD JAN PY 2017 VL 173 IS 1 BP 240 EP 255 DI 10.1104/pp.16.00095 PG 16 WC Plant Sciences SC Plant Sciences GA EK7WL UT WOS:000394135800020 PM 27246096 ER PT J AU Woods, DP Bednarek, R Bouche, F Gordon, SP Vogel, JP Garvin, DF Amasino, RM AF Woods, Daniel P. Bednarek, Ryland Bouche, Frederic Gordon, Sean P. Vogel, John P. Garvin, David F. Amasino, Richard M. TI Genetic Architecture of Flowering-Time Variation in Brachypodium distachyon SO PLANT PHYSIOLOGY LA English DT Article ID QUANTITATIVE TRAIT LOCI; BARLEY HORDEUM-VULGARE; PHYTOCHROME-C; INBRED LINES; VERNALIZATION GENES; GROWTH HABIT; SHOOT APEX; WHEAT; ADAPTATION; MODEL AB The transition to reproductive development is a crucial step in the plant life cycle, and the timing of this transition is an important factor in crop yields. Here, we report new insights into the genetic control of natural variation in flowering time in Brachypodium distachyon, a nondomesticated pooid grass closely related to cereals such as wheat (Triticum spp.) and barley (Hordeum vulgare L.). A recombinant inbred line population derived from a cross between the rapid-flowering accession Bd21 and the delayed-flowering accession Bd1-1 were grown in a variety of environmental conditions to enable exploration of the genetic architecture of flowering time. A genotyping-by-sequencing approach was used to develop SNP markers for genetic map construction, and quantitative trait loci (QTLs) that control differences in flowering time were identified. Many of the flowering-time QTLs are detected across a range of photoperiod and vernalization conditions, suggesting that the genetic control of flowering within this population is robust. The two major QTLs identified in undomesticated B. distachyon colocalize with VERNALIZATION1/PHYTOCHROME C and VERNALIZATION2, loci identified as flowering regulators in the domesticated crops wheat and barley. This suggests that variation in flowering time is controlled in part by a set of genes broadly conserved within pooid grasses. C1 [Woods, Daniel P.; Amasino, Richard M.] Univ Wisconsin, Genet Lab, Madison, WI 53706 USA. [Woods, Daniel P.; Amasino, Richard M.] Univ Wisconsin, Dept Energy, Great Lakes Bioenergy Res Ctr, Madison, WI 53706 USA. [Woods, Daniel P.; Bednarek, Ryland; Bouche, Frederic; Amasino, Richard M.] Univ Wisconsin, Dept Biochem, Madison, WI 53706 USA. [Gordon, Sean P.; Vogel, John P.] US Dept Energy Joint Genome Inst, Walnut Creek, CA 94598 USA. [Garvin, David F.] Univ Minnesota, USDA ARS, Plant Sci Res Unit, Dept Agron & Plant Genet, St Paul, MN 55108 USA. RP Amasino, RM (reprint author), Univ Wisconsin, Genet Lab, Madison, WI 53706 USA.; Amasino, RM (reprint author), Univ Wisconsin, Dept Energy, Great Lakes Bioenergy Res Ctr, Madison, WI 53706 USA.; Amasino, RM (reprint author), Univ Wisconsin, Dept Biochem, Madison, WI 53706 USA. EM amasino@biochem.wisc.edu OI Woods, Daniel/0000-0002-1498-5707; Bouche, Frederic/0000-0002-8017-0071 FU National Science Foundation [IOS-1258126]; Great Lakes Bioenergy Research Center (Department of Energy Biological and Environmental Research Office of Science) [DE-FCO2-07ER64494]; National Institutes of Health; Belgian American Educational Foundation (BAEF); U.S. Department of Energy Joint Genome Institute (Department of Energy Office of Science User Facility) [DE-AC02-05CH11231]; Office of Biological and Environmental Research, Office of Science, U.S. Department of Energy [DE-SC0006999]; USDA-ARS CRIS project [5062-21000-030-00D] FX R.M.A.'s laboratory was funded by the National Science Foundation under grant no. IOS-1258126, and the Great Lakes Bioenergy Research Center (Department of Energy Biological and Environmental Research Office of Science grant no. DE-FCO2-07ER64494); D.P.W. was funded in part by a National Institutes of Health-sponsored pre-doctoral training fellowship to the University of Wisconsin Genetics Training Program; F.B. thanks the Belgian American Educational Foundation (BAEF) for their post-doctoral fellowship; J.P.V. and S.P.G. were funded by the U.S. Department of Energy Joint Genome Institute (a Department of Energy Office of Science User Facility), which is supported under contract no. DE-AC02-05CH11231, with additional funding provided by Office of Biological and Environmental Research, Office of Science, U.S. Department of Energy, under interagency agreement no. DE-SC0006999; and D.F.G. was supported by USDA-ARS CRIS project no. 5062-21000-030-00D. NR 65 TC 2 Z9 2 U1 1 U2 1 PU AMER SOC PLANT BIOLOGISTS PI ROCKVILLE PA 15501 MONONA DRIVE, ROCKVILLE, MD 20855 USA SN 0032-0889 EI 1532-2548 J9 PLANT PHYSIOL JI Plant Physiol. PD JAN PY 2017 VL 173 IS 1 BP 269 EP 279 DI 10.1104/pp.16.01178 PG 11 WC Plant Sciences SC Plant Sciences GA EK7WL UT WOS:000394135800022 PM 27742753 ER PT J AU Hiremath, N Mays, J Bhat, G AF Hiremath, Nitilaksha Mays, Jimmy Bhat, Gajanan TI Recent Developments in Carbon Fibers and Carbon Nanotube-Based Fibers: A Review SO POLYMER REVIEWS LA English DT Review DE Carbon Fibers; polyacrylonitrile (PAN); pitch; graphene oxide; lignin; stabilization; carbon nanotubes; new precursors; CNT applications; composite fibers; current trends and future prospects of carbon fibers ID FIELD-EFFECT TRANSISTORS; LABEL-FREE DETECTION; COMPOSITE FIBERS; POLYACRYLONITRILE FIBERS; MECHANICAL-PROPERTIES; MESOPHASE PITCH; OXIDATIVE STABILIZATION; POLYMER NANOCOMPOSITES; THERMAL STABILIZATION; GRAPHENE NANORIBBONS AB Carbon fibers are a very vast topic to discuss in a limited space such as this review paper. Nevertheless, we herein attempt to provide a succinct summary of current research in carbon fibers (CF), especially carbon nanotube (CNT) based CFs. A brief introduction to CFs with respect to precursors, characterization techniques, and applications is presented. Following discussion on different commercially used CF precursors, is a description of the latest new precursors being researched. While finding new low-cost precursors has been a focus of recent research, large scale production of CFs from these new materials is not being realized at the present time. CNTs have received a great deal of attention due to their unique structure and properties. So CNTs and CNT-based CFs or carbon yarns (CYs) are discussed. In addition to providing a brief overview of different methods of providing CNTs, physical and electronic properties of CNTs are discussed. The major focus of this review is CNT based composite fibers. Efforts by several researchers have shown that incorporation of CNTs in carbon fibers is a challenging task, and only a small percent could be introduced successfully. Applications of CFs in various sectors such as the airline industry, sporting industries, and automotive industries are discussed. Applications of CNTs, focusing on composite materials, coatings and films, microelectronics, energy applications, and biotechnology are briefly reviewed. Some statistics of world market of CFs as well as future prospects are discussed. C1 [Hiremath, Nitilaksha; Bhat, Gajanan] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Mays, Jimmy] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Mays, Jimmy] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN USA. RP Bhat, G (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. EM gbhat@utk.edu NR 113 TC 0 Z9 0 U1 18 U2 18 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 1558-3724 EI 1558-3716 J9 POLYM REV JI Polym. Rev. PY 2017 VL 57 IS 2 BP 339 EP 368 DI 10.1080/15583724.2016.1169546 PG 30 WC Polymer Science SC Polymer Science GA EM2AV UT WOS:000395119700005 ER PT B AU Hoffman, WM Riley, ME Spencer, BW AF Hoffman, William M. Riley, Matthew E. Spencer, Benjamin W. BE Ren, W Zhu, XK Duncan, A TI SURROGATE MODEL DEVELOPMENT AND VALIDATION FOR RELIABILITY ANALYSIS OF REACTOR PRESSURE VESSELS SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 6A LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div DE reactor pressure vessel; fracture; surrogate model AB In nuclear light water reactors, the reactor core is contained within a thick walled steel reactor pressure vessel (RPV). Over time, material embrittlement caused by exposure to neutron flux makes the RPV increasingly susceptible to fracture under transient conditions. Because of parameter uncertainties, probabilistic methods are widely used in assessing RPV integrity. For efficient probabilistic analysis, techniques to rapidly evaluate the stress intensity factor for given flaw geometry and stress conditions are essential. The stress intensity factor influence coefficient (SIFIC) technique is widely used for this purpose, but is limited to axis-aligned flaw geometries. To consider a wider range of flaw geometries, surrogate models to compute stress intensity factors are explored. Four surrogate modeling techniques are applied here to compute SIFICs from a set of training data, including two different response surface polynomials, a model utilizing ordinary kriging and another using interpolation. Errors in the SIFICs are assessed for all of these techniques. These techniques are benchmarked against a benchmark solution by computing the time history of the stress intensity factor for an axis-aligned, semi-elliptical surface breaking flaw in an RPV subjected to a transient loading history. All of these techniques compare well with the benchmark solution. C1 [Hoffman, William M.; Riley, Matthew E.] Univ Idaho, Moscow, ID 83843 USA. [Spencer, Benjamin W.] Idaho Natl Lab, Idaho Falls, ID USA. RP Hoffman, WM (reprint author), Univ Idaho, Moscow, ID 83843 USA. FU US Department of Energy under the Light Water Reactor Sustainability (LWRS) program; U.S. Government [DE-AC07-05ID14517] FX This work was funded by the US Department of Energy under the Light Water Reactor Sustainability (LWRS) program. The submitted manuscript has been authored by a contractor of the U.S. Government under Contract DE-AC07-05ID14517. Accordingly, the U.S. Government retains a non-exclusive, 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 11 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 978-0-7918-5042-8 PY 2017 AR UNSP V06AT06A004 PG 9 WC Engineering, Mechanical SC Engineering GA BH0PI UT WOS:000395838400004 ER PT B AU Sung, SJ Pan, J Lam, PS Scarth, DA AF Sung, Shin-Jang Pan, Jwo Lam, Poh-Sang Scarth, Douglas A. BE Ren, W Zhu, XK Duncan, A TI THREE-DIMENSIONAL FINITE ELEMENT ANALYSES OF THIN-SLICED COMPACT TENSION SPECIMENS OF IRRADIATED Zr-2.5Nb MATERIALS WITH CONSIDERATION OF SPLIT CIRCUMFERENTIAL HYDRIDES SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 6A LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div ID PRESSURE-TUBE MATERIAL; CRACK-GROWTH; MODE AB In this paper, the low energy mode associated with split circumferential hydrides is examined by conducting three-dimensional finite element analyses of thin-sliced compact tension (CT) specimens of irradiated Zr-2.5Nb materials with split circumferential hydrides. Finite element models of thin sliced CT specimens with split circumferential hydrides and various slice thicknesses are developed with the assumption of the plane strain condition in the thickness direction except in the split circumferential hydride regions. The computational results indicate that with split circumferential hydrides, the crack tip opening displacement (CTOD) can increase 50% for thinner thin-sliced specimens under the same load per unit thickness. With the use of a strain-based failure criterion with split circumferential hydrides, the load per unit thickness for thinner thin-sliced specimens can reduce by at most 70% to meet the failure criterion. C1 [Sung, Shin-Jang; Pan, Jwo] Univ Michigan, Mech Engn, Ann Arbor, MI 48109 USA. [Lam, Poh-Sang] Savannah River Natl Lab, Aiken, SC USA. [Scarth, Douglas A.] Kinectrics Inc, Toronto, ON, Canada. RP Sung, SJ (reprint author), Univ Michigan, Mech Engn, Ann Arbor, MI 48109 USA. FU CANDU Owner's Group FX The support of this work from CANDU Owner's Group is greatly appreciated. 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 978-0-7918-5042-8 PY 2017 AR UNSP V06AT06A032 PG 5 WC Engineering, Mechanical SC Engineering GA BH0PI UT WOS:000395838400032 ER PT B AU Sung, SJ Pan, J Lam, PS Scarth, DA AF Sung, Shin-Jang Pan, Jwo Lam, Poh-Sang Scarth, Douglas A. BE Ren, W Zhu, XK Duncan, A TI THREE-DIMENSIONAL FINITE ELEMENT ANALYSES OF COMPACT TENSION SPECIMENS OF IRRADIATED Zr-2.5Nb MATERIALS USING SUBMODELING SO PROCEEDINGS OF THE ASME PRESSURE VESSELS AND PIPING CONFERENCE, 2016, VOL 6A LA English DT Proceedings Paper CT ASME Pressure Vessels and Piping Conference CY JUL 17-21, 2016 CL Vancouver, CANADA SP ASME, Pressure Vessels & Pip Div AB In this paper, the crack tip stresses along the front of a crack in a compact tension (CT) specimen of irradiated Zr-2.5Nb material are investigated by three-dimensional finite element analyses. using the submodeling technique. A parametric study on two-dimensional submodeling of a CT specimen was first conducted to determine the appropriate mesh near the crack tip of a global model and the appropriate size of a submodel. The results show that the collapsed elements should be used near the crack tip in a global model and the region of a submodel should at least enclose the plastic zone to achieve acceptable results. With the submodeling strategy, a three-dimensional finite element analysis of the CT specimen is conducted. The distributions of the opening stress and out-of-plane normal stress ahead of the front of a crack in the CT specimen are obtained. Based on the computational results with the hydride fracture stress of 750 MPa for both radial and circumferential hydrides, all radial hydrides ahead of the crack front and the circumferential hydrides in the middle portion of the specimen should fracture at the specimen load of 3,000 N. Circumferential hydrides near the free surfaces do not fracture and the size of the zone without fractured circumferential hydrides increases with the increasing radial distance to the crack front. The computational results also show the three-dimensional effects on the variation of the plastic zone size and shape along the crack front, that is different from the conventional understanding of a dog-bone shape where the plastic zone on the free surface follows that under plane stress conditions and the plastic zone near the middle portion of the crack front follows that under plane strain conditions. C1 [Sung, Shin-Jang; Pan, Jwo] Univ Michigan, Mech Engn, Ann Arbor, MI 48109 USA. [Lam, Poh-Sang] Savannah River Natl Lab, Aiken, SC USA. [Scarth, Douglas A.] Kinectrics Inc, Toronto, ON, Canada. RP Sung, SJ (reprint author), Univ Michigan, Mech Engn, Ann Arbor, MI 48109 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 978-0-7918-5042-8 PY 2017 AR UNSP V06AT06A031 PG 9 WC Engineering, Mechanical SC Engineering GA BH0PI UT WOS:000395838400031 ER PT J AU Kelly, EJ Hamada, MS Vander Wiel, SA Ryne, RD AF Kelly, E. J. Hamada, M. S. Vander Wiel, S. A. Ryne, R. D. TI Optimal inspection of a finite population SO QUALITY ENGINEERING LA English DT Article DE cost optimality; finite population; optimal inspection frequency; quality control ID POLICIES AB This article presents a method for determining an optimal quality control (QC) inspection frequency for a manufacturing process where a specified number of items will be produced and where, if the process goes out of control and generates a defective item, it stays out of control. In addition, there is a QC inspection procedure than can detect a defective item. The frequency of inspection is based on minimizing the total cost. The total cost includes the cost of QC inspections plus the cost of manufacturing defective items. In this application the cost of manufacturing defective items is, after identifying a defective item, the cost of checking previously manufactured items until it is determined when the process went out of control, i.e., until a good item is found. C1 [Kelly, E. J.; Hamada, M. S.; Vander Wiel, S. A.] Los Alamos Natl Lab, Stat Sci Grp, Mail Stop F600, Los Alamos, NM 87545 USA. [Ryne, R. D.] Lawrence Berkeley Natl Lab, Berkeley, CA 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 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 2017 VL 29 IS 2 BP 254 EP 261 DI 10.1080/08982112.2016.1218025 PG 8 WC Engineering, Industrial; Statistics & Probability SC Engineering; Mathematics GA EM6FI UT WOS:000395407800008 ER PT J AU Foster, KR Moulder, JE Budinger, TF AF Foster, Kenneth R. Moulder, John E. Budinger, Thomas F. TI Will an MRI Examination Damage Your Genes? SO RADIATION RESEARCH LA English DT Editorial Material ID DOUBLE-STRAND BREAKS; HUMAN BLOOD-LYMPHOCYTES; T MAGNETIC-RESONANCE; DNA INTEGRITY; IN-VITRO; BODY; GAMMA-H2AX; IMPACT C1 [Foster, Kenneth R.] Univ Penn, Dept Bioengn, 220 S 33rd St, Philadelphia, PA 19104 USA. [Moulder, John E.] Med Coll Wisconsin, Dept Radiat Oncol, Milwaukee, WI 53226 USA. [Budinger, Thomas F.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Budinger, Thomas F.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Foster, KR (reprint author), Univ Penn, Dept Bioengn, 220 S 33rd St, Philadelphia, PA 19104 USA. EM kfoster@seas.upenn.edu NR 39 TC 0 Z9 0 U1 0 U2 0 PU RADIATION RESEARCH SOC PI LAWRENCE PA 810 E TENTH STREET, LAWRENCE, KS 66044 USA SN 0033-7587 EI 1938-5404 J9 RADIAT RES JI Radiat. Res. PD JAN PY 2017 VL 187 IS 1 BP 1 EP 6 DI 10.1667/RR14529.1 PG 6 WC Biology; Biophysics; Radiology, Nuclear Medicine & Medical Imaging SC Life Sciences & Biomedicine - Other Topics; Biophysics; Radiology, Nuclear Medicine & Medical Imaging GA EM1XR UT WOS:000395111100001 PM 28054836 ER PT J AU Britten, RA Jewell, JS Duncan, VD Davis, LK Hadley, MM Wyrobek, AJ AF Britten, Richard A. Jewell, Jessica S. Duncan, Vania D. Davis, Leslie K. Hadley, Melissa M. Wyrobek, Andrew J. TI Spatial Memory Performance of Socially Mature Wistar Rats is Impaired after Exposure to Low (5 cGy) Doses of 1 GeV/n Ti-48 Particles SO RADIATION RESEARCH LA English DT Article ID SET-SHIFTING PERFORMANCE; FE-56 PARTICLES; COGNITIVE PERFORMANCE; RADIATION; IRRADIATION; HIPPOCAMPUS; MICE; RAYS AB Prolonged deep space missions to planets and asteroids will expose astronauts to galactic cosmic radiation (GCR), a mixture of low-LET ionizing radiations, high-energy protons and high-Z and energy (HZE) particles. Ground-based experiments are used to determine whether this radiation environment will have an effect on the long-term health of astronauts and their ability to complete various tasks during their mission. Emerging data suggest that mission-relevant HZE doses impair several hippocampus-dependent neurocognitive processes in rodents, but that there is substantial interindividual variation in the severity of neurocognitive impairment, ranging from no observable effects to severe impairment. While the majority of studies have established the effect that the most abundant HZE species (Fe-56) has on neurocognition, some studies suggest that the lighter Ti-48 HZE particles may be equally, if not more, potent at impairing neurocognition. In this study, we assessed the effect that exposure to 5-20 cGy 1 GeV/n Ti-48 had on the spatial memory performance of socially mature male Wistar rats. Acute exposures to mission-relevant doses (<= 5 cGy) of 1 GeV/n Ti-48 significantly (P < 0.05) reduced the mean spatial memory performance of the rats at three months after exposure, and significantly (P < 0.015) increased the percentage of rats that have severe (Z score >= 2) impairment, i.e., poor performers. Collectively, these data further support the notion that the LET dependency of neurocognitive impairment may differ from that of cell killing. (C) 2017 by Radiation Research Society C1 [Britten, Richard A.; Jewell, Jessica S.; Duncan, Vania D.; Davis, Leslie K.; Hadley, Melissa M.] Eastern Virginia Med Sch, Dept Radiat Oncol, 700 W Olney Rd,Lewis Hall, Norfolk, VA 23507 USA. [Britten, Richard A.] Eastern Virginia Med Sch, Dept Microbiol, Norfolk, VA 23507 USA. [Britten, Richard A.] Eastern Virginia Med Sch, Leroy T Canoles Jr Canc Ctr, Norfolk, VA 23507 USA. [Wyrobek, Andrew J.] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. RP Britten, RA (reprint author), Eastern Virginia Med Sch, Dept Radiat Oncol, 700 W Olney Rd,Lewis Hall, Norfolk, VA 23507 USA. EM brittera@evms.edu FU NASA [NNX11AC56G, NNX14AE73G, NNJ14HP06I] FX This work was funded by NASA (grant nos. NNX11AC56G and NNX14AE73G), AJW was supported by NASA grant NNJ14HP06I). The authors are indebted to Dr. Adam Rusek for assistance with animal irradiations at Brookhaven National Laboratories. This study would not have been possible without his help. NR 24 TC 0 Z9 0 U1 0 U2 0 PU RADIATION RESEARCH SOC PI LAWRENCE PA 810 E TENTH STREET, LAWRENCE, KS 66044 USA SN 0033-7587 EI 1938-5404 J9 RADIAT RES JI Radiat. Res. PD JAN PY 2017 VL 187 IS 1 BP 60 EP 65 DI 10.1667/RR14550.1 PG 6 WC Biology; Biophysics; Radiology, Nuclear Medicine & Medical Imaging SC Life Sciences & Biomedicine - Other Topics; Biophysics; Radiology, Nuclear Medicine & Medical Imaging GA EM1XR UT WOS:000395111100007 PM 28085638 ER PT J AU Wang, CZ Wu, QY Lan, JH Chai, ZF Gibson, JK Shi, WQ AF Wang, Cong-Zhi Wu, Qun-Yan Lan, Jian-Hui Chai, Zhi-Fang Gibson, John K. Shi, Wei-Qun TI Binuclear trivalent and tetravalent uranium halides and cyanides supported by cyclooctatetraene ligands SO RADIOCHIMICA ACTA LA English DT Article DE Density functional calculations; binuclear uranium complexes; halides; cyanides; cyclooctatetraene ID TRANSITION-METAL-COMPLEXES; SEGMENTED CONTRACTION SCHEME; EXCHANGE COUPLING-CONSTANTS; PSEUDOPOTENTIAL BASIS-SETS; DENSITY-FUNCTIONAL THEORY; ELECTRONIC-STRUCTURES; M(CO)(6) M=CR; MAGNETIC-PROPERTIES; CORRELATION-ENERGY; APPROXIMATION AB Although the first organoactinide chloride Cp3UCl (Cp = eta(5)-C H-5(5)) was synthesized more than 50 years ago, binuclear uranium halides remain very rare in organoactinide chemistry. Herein, a series of binuclear trivalent and tetravalent uranium halides and cyanides with cyclooctatetraene ligands, (COT)(2)U2Xn (COT = eta(8)-C8H8; X = F, Cl, CN; n = 2, 4), have been systematically studied using scalar-relativistic density functional theory (DFT). The structures with bridging halide or cyanide ligands were predicted to be the most stable complexes of (COT)(2)U2X (n), and all the complexes show weak antiferromagnetic interactions between the uranium centers. However, for each species, there is no significant uranium-uranium bonding interaction. The bonding between the metal and the ligands shows some degree of covalent character, especially between the metal and terminal halide or cyanide ligands. The U-5f and 6d orbitals are predominantly involved in the metal-ligand bonding. All the (COT)(2)U2Xn species were predicted to be more stable compared to the mononuclear half-sandwich complexes at room temperature in the gas phase such that (COT)(2)U2X4 might be accessible through the known (COT)(2)U complex. The tetravalent derivatives (COT)(2)U2X4 are more energetically favorable than the trivalent (COT)(2)U2X2 analogs, which may be attributed to the greater number of strong metal-ligand bonds in the former complexes. C1 [Wang, Cong-Zhi; Wu, Qun-Yan; Lan, Jian-Hui; Chai, Zhi-Fang; Shi, Wei-Qun] Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China. [Wang, Cong-Zhi; Wu, Qun-Yan; Lan, Jian-Hui; Chai, Zhi-Fang; Shi, Wei-Qun] Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China. [Chai, Zhi-Fang] Soochow Univ, Sch Radiol & Interdisciplinary Sci RAD X, Suzhou 215123, Peoples R China. [Chai, Zhi-Fang] Soochow Univ, Collaborat Innovat Ctr Radiat Med Jiangsu Higher, Suzhou 215123, Peoples R China. [Gibson, John K.] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Shi, WQ (reprint author), Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China.; Shi, WQ (reprint author), Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China. EM shiwq@ihep.ac.cn FU National Natural Science Foundation of China [21201166]; Major Research Plan "Breeding and Transmutation of Nuclear Fuel in Advanced Nuclear Fission Energy System" of Natural Science Foundation of China [91426302, 91326202]; "Strategic Priority Research Program" of the Chinese Academy of Sciences [XDA030104]; China Postdoctoral Science Foundation [2013T60173, 2013M541042]; U.S. Department of Energy, Office of Basic Energy Sciences, Heavy Element Chemistry, at LBNL [DE-AC02-05CH11231] FX This work was supported by the National Natural Science Foundation of China (Grant no. 21201166), the Major Research Plan "Breeding and Transmutation of Nuclear Fuel in Advanced Nuclear Fission Energy System" of Natural Science Foundation of China (Grant nos. 91426302, 91326202), the "Strategic Priority Research Program" of the Chinese Academy of Sciences (Grant no. XDA030104), and China Postdoctoral Science Foundation funded project (Grant nos. 2013T60173 and 2013M541042). The results described in this work were obtained on the ScGrid of Supercomputing Center, Computer Network Information Center of Chinese Academy of Sciences. The work of JKG was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Heavy Element Chemistry, at LBNL under Contract no. DE-AC02-05CH11231. NR 61 TC 0 Z9 0 U1 1 U2 1 PU WALTER DE GRUYTER GMBH PI BERLIN PA GENTHINER STRASSE 13, D-10785 BERLIN, GERMANY SN 0033-8230 J9 RADIOCHIM ACTA JI Radiochim. Acta PD JAN PY 2017 VL 105 IS 1 BP 21 EP 32 DI 10.1515/ract-2016-2615 PG 12 WC Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA EK9LK UT WOS:000394245800002 ER PT J AU Baranov, D Hill, RJ Ryu, J Park, SD Huerta-Viga, A Carollo, AR Jonas, DM AF Baranov, Dmitry Hill, Robert J. Ryu, Jisu Park, Samuel D. Huerta-Viga, Adriana Carollo, Alexa R. Jonas, David M. TI Interferometrically stable, enclosed, spinning sample cell for spectroscopic experiments on air-sensitive samples SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Review ID PUMP-PROBE SPECTROSCOPY; QUANTUM DOTS; RESONANCE RAMAN; ULTRACENTRIFUGATION; PHOTOISOMERIZATION; DIFFRACTION; DYNAMICS AB In experiments with high photon flux, it is necessary to rapidly remove the sample from the beam and to delay re-excitation until the sample has returned to equilibrium. Rapid and complete sample exchange has been a challenge for air-sensitive samples and for vibration-sensitive experiments. Here, a compact spinning sample cell for air and moisture sensitive liquid and thin film samples is described. The principal parts of the cell are a copper gasket sealed enclosure, a 2.5 in. hard disk drive motor, and a reusable, chemically inert glass sandwich cell. The enclosure provides an oxygen and water free environment at the 1 ppm level, as demonstrated by multi-day tests with sodium benzophenone ketyl radical. Inside the enclosure, the glass sandwich cell spins at approximate to 70 Hz to generate tangential speeds of 7-12 m/s that enable complete sample exchange at 100 kHz repetition rates. The spinning cell is acoustically silent and compatible with a +/-1 nm rms displacement stability interferometer. In order to enable the use of the spinning cell, we discuss centrifugation and how to prevent it, introduce the cycle-averaged resampling rate to characterize repetitive excitation, and develop a figure of merit for a long-lived photoproduct buildup. Published by AIP Publishing. C1 [Baranov, Dmitry; Ryu, Jisu; Park, Samuel D.; Huerta-Viga, Adriana; Carollo, Alexa R.; Jonas, David M.] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA. [Hill, Robert J.] Univ Colorado, Dept Phys, Boulder, CO 80309 USA. [Hill, Robert J.] Intel Corp, 2501 NW 229th Ave,RA3-353, Hillsboro, OR 97124 USA. [Park, Samuel D.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87123 USA. RP Jonas, DM (reprint author), Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA. EM david.jonas@colorado.edu OI Baranov, Dmitry/0000-0001-6439-8132 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-FG02-07ER15912]; Center for Advanced Solar Photophysics (CASP), an Energy Frontier Research Center by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; Colorado Energy Research Collaboratory through the Center for Revolutionary Solar Photoconversion; CONACYT; National Science Foundation Graduate Research Fellowship Program [DGE-1144083] FX This material is based upon work of D.B., J.R., S.D.P., and D.M.J. supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under Award Number DE-FG02-07ER15912. Materials and work of R.J.H. on a preliminary HDD spinning cell with an oring sealed enclosure were supported by the Center for Advanced Solar Photophysics (CASP), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, and by the Colorado Energy Research Collaboratory through the Center for Revolutionary Solar Photoconversion. A.H.V. acknowledges support from CONACYT through a postdoctoral fellowship. A.R.C. is supported by the National Science Foundation Graduate Research Fellowship Program under Grant No. DGE-1144083. 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. Machining, welding, and electrical connection of parts for the airtight enclosure were accomplished by personnel at the CIRES Integrated Instrument Development Facility (IIDF). D.B. and R.J.H. wish to thank Don David, Yehor Novikov, Jim Kastengren (all CIRES IIDF), Craig Joy (Department of Physics Trades Teaching Lab), and William Peters for technical advice and assistance. D.B. would like to thank Dr. Avi Mukherjee of AGC GS (Glass Substrate Division) for generously providing the samples of HDD glass substrates for the experiments. NR 41 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2017 VL 88 IS 1 AR 014101 DI 10.1063/1.4973666 PG 9 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA EM6BD UT WOS:000395396900036 PM 28147656 ER PT J AU Chuang, YD Shao, YC Cruz, A Hanzel, K Brown, A Frano, A Qiao, RM Smith, B Domning, E Huang, SW Wray, LA Lee, WS Shen, ZX Devereaux, TP Chiou, JW Pong, WF Yashchuk, VV Gullikson, E Reininger, R Yang, WL Guo, JH Duarte, R Hussain, Z AF Chuang, Yi-De Shao, Yu-Cheng Cruz, Alejandro Hanzel, Kelly Brown, Adam Frano, Alex Qiao, Ruimin Smith, Brian Domning, Edward Huang, Shih-Wen Wray, L. Andrew Lee, Wei-Sheng Shen, Zhi-Xun Devereaux, Thomas P. Chiou, Jaw-Wern Pong, Way-Faung Yashchuk, Valeriy V. Gullikson, Eric Reininger, Ruben Yang, Wanli Guo, Jinghua Duarte, Robert Hussain, Zahid TI Modular soft x-ray spectrometer for applications in energy sciences and quantum materials SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Review ID SILICON DRIFT DETECTORS; HIGH-RESOLUTION; EMISSION-SPECTROSCOPY; LITHIUM BATTERIES; IN-SITU; SCATTERING; MONOCHROMATOR; DESIGN; EXCITATIONS; BEAMLINE AB Over the past decade, the advances in grating-based soft X-ray spectrometers have revolutionized the soft X-ray spectroscopies in materials research. However, these novel spectrometers are mostly dedicated designs, which cannot be easily adopted for applications with diverging demands. Here we present a versatile spectrometer design concept based on the Hettrick-Underwood optical scheme that uses modular mechanical components. The spectrometer's optics chamber can be used with gratings operated in either inside or outside orders, and the detector assembly can be reconfigured accordingly. The spectrometer can be designed to have high spectral resolution, exceeding 10 000 resolving power when using small source (similar to 1 mu m) and detector pixels (similar to 5 mu m) with high line density gratings (similar to 3000 lines/mm), or high throughput at moderate resolution. We report two such spectrometers with slightly different design goals and optical parameters in this paper. We show that the spectrometer with high throughput and large energy window is particularly useful for studying the sustainable energy materials. We demonstrate that the extensive resonant inelastic X-ray scattering (RIXS) map of battery cathode material LiNi1/3Co1/3Mn1/3O2 can be produced in few hours using such a spectrometer. Unlike analyzing only a handful of RIXS spectra taken at selected excitation photon energies across the elemental absorption edges to determine various spectral features like the localized dd excitations and non-resonant fluorescence emissions, these features can be easily identified in the RIXS maps. Studying such RIXS maps could reveal novel transition metal redox in battery compounds that are sometimes hard to be unambiguously identified in X-ray absorption and emission spectra. We propose that this modular spectrometer design can serve as the platform for further customization to meet specific scientific demands. (C) 2017 Author(s). C1 [Chuang, Yi-De; Cruz, Alejandro; Frano, Alex; Qiao, Ruimin; Yashchuk, Valeriy V.; Yang, Wanli; Guo, Jinghua; Hussain, Zahid] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Shao, Yu-Cheng; Pong, Way-Faung] Tamkang Univ, Dept Phys, New Taipei 25137, Taiwan. [Hanzel, Kelly; Brown, Adam; Smith, Brian; Domning, Edward; Duarte, Robert] Lawrence Berkeley Natl Lab, Div Engn, Berkeley, CA 94720 USA. [Frano, Alex] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Huang, Shih-Wen] Lund Univ, MAX Lab 4, SE-22100 Lund, Sweden. [Wray, L. Andrew] NYU, Dept Phys, 4 Washington Pl, New York, NY 10003 USA. [Lee, Wei-Sheng; Shen, Zhi-Xun; Devereaux, Thomas P.] SLAC Natl Accelerator Lab, Stanford Inst Mat & Energy Sci, Menlo Pk, CA 94025 USA. [Shen, Zhi-Xun] Stanford Univ, Dept Phys, Stanford, CA 94305 USA. [Chiou, Jaw-Wern] Natl Univ Kaohsiung, Dept Appl Phys, Kaohsiung 811, Taiwan. [Gullikson, Eric] Lawrence Berkeley Natl Lab, Ctr Xray Opt, Berkeley, CA 94720 USA. [Reininger, Ruben] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. RP Chuang, YD (reprint author), Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. EM ychuang@lbl.gov RI Yang, Wanli/D-7183-2011; Qiao, Ruimin/E-9023-2013 OI Yang, Wanli/0000-0003-0666-8063; FU Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231, DE-AC02-06CH11357]; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division [DE-AC02-06CH11357, DE-AC02-76SF00515]; Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division [DE-AC02-76SF00515] FX 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. W.-S.L, Z.-X.S. and T.P.S. are supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract DE-AC02-76SF00515. The Advanced Photon 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-AC02-06CH11357. qRIXS endstation and MXS are partially funded by Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract DE-AC02-76SF00515. NR 51 TC 1 Z9 1 U1 3 U2 3 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2017 VL 88 IS 1 AR 013110 DI 10.1063/1.4974356 PG 11 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA EM6BD UT WOS:000395396900011 ER PT J AU Doran, A Schlicker, L Beavers, CM Bhat, S Bekheet, MF Gurlo, A AF Doran, A. Schlicker, L. Beavers, C. M. Bhat, S. Bekheet, M. F. Gurlo, A. TI Compact low power infrared tube furnace for in situ X-ray powder diffraction SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Review ID THERMAL-EXPANSION; CORUNDUM; IN2O3 AB We describe the development and implementation of a compact, low power, infrared heated tube furnace for in situ powder X-ray diffraction experiments. Our silicon carbide (SiC) based furnace design exhibits outstanding thermal performance in terms of accuracy control and temperature ramping rates while simultaneously being easy to use, robust to abuse and, due to its small size and low power, producing minimal impact on surrounding equipment. Temperatures in air in excess of 1100 degrees C can be controlled at an accuracy of better than 1%, with temperature ramping rates up to 100 degrees C/s. The complete "add-in" device, minus power supply, fits in a cylindrical volume approximately 15 cm long and 6 cm in diameter and resides as close as 1 cm from other sensitive components of our experimental synchrotron endstation without adverse effects. Published by AIP Publishing. C1 [Doran, A.; Beavers, C. M.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Schlicker, L.; Bhat, S.] Tech Univ Darmstadt, Inst Geo & Mat Wissensch, Fachgebiet Disperse Feststoffe, Jovanka Bontschits St 2, D-64285 Darmstadt, Germany. [Schlicker, L.; Bekheet, M. F.; Gurlo, A.] Tech Univ Berlin, Inst Werkstoffwissensch & Technol, Fachgebiet Keram Werkstoffe, Chair Adv Ceram Mat, Hardenbergstr 40, D-10623 Berlin, Germany. [Beavers, C. M.] UC Santa Cruz, Earth & Planetary Sci, 1156 High St, Santa Cruz, CA 95064 USA. RP Doran, A (reprint author), Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. EM adoran@lbl.gov OI Doran, Andrew/0000-0001-5158-4569; Bekheet, Maged/0000-0003-1778-0288 FU Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; COMPRES, the Consortium for Materials Properties Research in Earth Sciences under NSF [EAR 11-57758]; German Research Foundation (DFG) [SPP 1415, GU 992/12-1]; Advanced Light Source BL12.2.2 for beam time [DD00087] FX A.D. would like to thank Dr. Musa Ahmed and Dr. Tyler Troy of the Chemical Sciences Division of Lawrence Berkeley Laboratory for the connection to a supplier of small diameter SiC tubes. 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. This research was partially supported by COMPRES, the Consortium for Materials Properties Research in Earth Sciences under NSF Cooperative Agreement No. EAR 11-57758.; L.S. and A.G. would like to thank the German Research Foundation (DFG) for financial support within the priority program SPP 1415 (Grant No. GU 992/12-1) and the Advanced Light Source BL12.2.2 for beam time within Proposal No. DD00087. NR 22 TC 1 Z9 1 U1 1 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2017 VL 88 IS 1 AR 013903 DI 10.1063/1.4973561 PG 6 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA EM6BD UT WOS:000395396900034 PM 28147689 ER PT J AU Freeman, MS Allison, J Andrews, M Ferm, E Goett, JJ Kwiatkowski, K Lopez, J Mariam, F Marr-Lyon, M Martinez, M Medina, J Medina, P Merrill, FE Morris, CL Murray, MM Nedrow, P Neukirch, LP Prestridge, K Rigg, P Saunders, A Schurman, T Tainter, A Trouw, F Tupa, D Tybo, J Vogan-McNeil, W Wilde, C AF Freeman, Matthew S. Allison, Jason Andrews, Malcolm Ferm, Eric Goett, John J., III Kwiatkowski, Kris Lopez, Julian Mariam, Fesseha Marr-Lyon, Mark Martinez, Michael Medina, Jason Medina, Patrick Merrill, Frank E. Morris, Chris L. Murray, Matthew M. Nedrow, Paul Neukirch, Levi P. Prestridge, Katherine Rigg, Paolo Saunders, Alexander Schurman, Tamsen Tainter, Amy Trouw, Frans Tupa, Dale Tybo, Josh Vogan-McNeil, Wendy Wilde, Carl TI Inverse-collimated proton radiography for imaging thin materials SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Review ID MCNP5 AB Relativistic, magnetically focused proton radiography was invented at Los Alamos National Laboratory using the 800 MeV LANSCE beam and is inherently well-suited to imaging dense objects, at areal densities >20 g cm(-2). However, if the unscattered portion of the transmitted beam is removed at the Fourier plane through inverse-collimation, this system becomes highly sensitive to very thin media, of areal densities <100 mg cm(-2). Here, this inverse-collimation scheme is described in detail and demonstrated by imaging Xe gas with a shockwave generated by an aluminum plate compressing the gas at Mach 8.8. With a 5-mrad inverse collimator, an areal density change of just 49 mg cm(-2) across the shock front is discernible with a contrast-to-noise ratio of 3. Geant4 modeling of idealized and realistic proton transports can guide the design of inverse-collimators optimized for specific experimental conditions and show that this technique performs better for thin targets with reduced incident proton beam emittance. This work increases the range of areal densities to which the system is sensitive to span from similar to 25 mg cm(-2) to 100 g cm(-2), exceeding three orders of magnitude. This enables the simultaneous imaging of a dense system as well as thin jets and ejecta material that are otherwise difficult to characterize with high-energy proton radiography. Published by AIP Publishing. C1 [Freeman, Matthew S.; Allison, Jason; Andrews, Malcolm; Ferm, Eric; Goett, John J., III; Kwiatkowski, Kris; Lopez, Julian; Mariam, Fesseha; Marr-Lyon, Mark; Martinez, Michael; Medina, Jason; Medina, Patrick; Merrill, Frank E.; Morris, Chris L.; Murray, Matthew M.; Nedrow, Paul; Neukirch, Levi P.; Prestridge, Katherine; Rigg, Paolo; Saunders, Alexander; Schurman, Tamsen; Tainter, Amy; Trouw, Frans; Tupa, Dale; Tybo, Josh; Vogan-McNeil, Wendy; Wilde, Carl] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Freeman, MS (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. NR 29 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 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2017 VL 88 IS 1 AR 013709 DI 10.1063/1.4973767 PG 10 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA EM6BD UT WOS:000395396900031 PM 28147693 ER PT J AU Hirvonen, LM Fisher-Levine, M Suhling, K Nomerotski, A AF Hirvonen, Liisa M. Fisher-Levine, Merlin Suhling, Klaus Nomerotski, Andrei TI Photon counting phosphorescence lifetime imaging with TimepixCam SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Review ID ACQUISITION SPEED; TIME-DOMAIN; RESOLUTION; MICROSCOPY; DETECTORS; COMPLEXES; ECONOMY AB TimepixCam is a novel fast optical imager based on an optimized silicon pixel sensor with a thin entrance window and read out by a Timepix Application Specific Integrated Circuit. The 256 x 256 pixel sensor has a time resolution of 15 ns at a sustained frame rate of 10 Hz. We used this sensor in combination with an image intensifier for wide-field time-correlated single photon counting imaging. We have characterised the photon detection capabilities of this detector system and employed it on a wide-field epifluorescence microscope to map phosphorescence decays of various iridium complexes with lifetimes of about 1 mu s in 200 mu m diameter polystyrene beads. (C) 2017 Author(s). C1 [Hirvonen, Liisa M.; Suhling, Klaus] Kings Coll London, Dept Phys, London WC2R 2LS, England. [Fisher-Levine, Merlin; Nomerotski, Andrei] Brookhaven Natl Lab, Upton, NY 11973 USA. [Fisher-Levine, Merlin] Dept Astrophys Sci, Peyton Hall, Princeton, NJ 08544 USA. [Hirvonen, Liisa M.] Kings Coll London, Randall Div Cell & Mol Biophys, New Hunts House,Guys Campus, London SE1 1UL, England. RP Hirvonen, LM (reprint author), Kings Coll London, Dept Phys, London WC2R 2LS, England.; Hirvonen, LM (reprint author), Kings Coll London, Randall Div Cell & Mol Biophys, New Hunts House,Guys Campus, London SE1 1UL, England. OI Hirvonen, Liisa/0000-0002-8616-8415 FU MRC Grant [K015664]; BNL LDRD Grant [13-006] FX We thank Gil Bub from University of Oxford for the loan of the image intensifier and Andrew Beeby from Durham University for the Ir beads. K.S. gratefully acknowledges funding from MRC Grant No. K015664. A.N. gratefully acknowledges funding from BNL LDRD Grant No. 13-006. NR 44 TC 0 Z9 0 U1 1 U2 1 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2017 VL 88 IS 1 AR 013104 DI 10.1063/1.4973717 PG 6 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA EM6BD UT WOS:000395396900005 PM 28147700 ER PT J AU Knapp, PF Ball, C Austin, K Hansen, SB Kernaghan, MD Lake, PW Ampleford, DJ McPherson, LA Sandoval, D Gard, P Wu, M Bourdon, C Rochau, GA McBride, RD Sinars, DB AF Knapp, P. F. Ball, C. Austin, K. Hansen, S. B. Kernaghan, M. D. Lake, P. W. Ampleford, D. J. McPherson, L. A. Sandoval, D. Gard, P. Wu, M. Bourdon, C. Rochau, G. A. McBride, R. D. Sinars, D. B. TI A new time and space resolved transmission spectrometer for research in inertial confinement fusion and radiation source development SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Review ID SPECTROSCOPY AB We describe the design and function of a new time and space resolved x-ray spectrometer for use in Z-pinch inertial confinement fusion and radiation source development experiments. The spectrometer is designed to measure x-rays in the range of 0.5-1.5 angstrom (8-25 keV) with a spectral resolution lambda/Delta lambda similar to 400. The purpose of this spectrometer is to measure the time-and one-dimensional space-dependent electron temperature and density during stagnation. These relatively high photon energies are required to escape the dense plasma created at stagnation and to obtain sensitivity to electron temperatures greater than or similar to 3 keV. The spectrometer is of the Cauchois type, employing a large 30 x 36 mm(2), transmissive quartz optic for which a novel solid beryllium holder was designed. The performance of the crystal was verified using offline tests, and the integrated system was tested using experiments on the Z pulsed power accelerator. Published by AIP Publishing. C1 [Knapp, P. F.; Ball, C.; Austin, K.; Hansen, S. B.; Kernaghan, M. D.; Lake, P. W.; Ampleford, D. J.; McPherson, L. A.; Sandoval, D.; Gard, P.; Wu, M.; Bourdon, C.; Rochau, G. A.; McBride, R. D.; Sinars, D. B.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [McBride, R. D.] Univ Michigan, Ann Arbor, MI 48109 USA. RP Knapp, PF (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. FU Lockheed Martin Corporation; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Sandia National Laboratories is a multi-mission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. NR 19 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 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2017 VL 88 IS 1 AR 013504 DI 10.1063/1.4973914 PG 6 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA EM6BD UT WOS:000395396900018 PM 28147637 ER PT J AU Sio, H Hua, R Ping, Y McGuffey, C Beg, F Heeter, R Li, CK Petrasso, RD Collins, GW AF Sio, H. Hua, R. Ping, Y. McGuffey, C. Beg, F. Heeter, R. Li, C. K. Petrasso, R. D. Collins, G. W. TI A broadband proton backlighting platform to probe shock propagation in low-density systems SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Review ID INERTIAL-CONFINEMENT FUSION; ELECTROMAGNETIC-FIELD; OMEGA LASER; PLASMA; IMPLOSIONS; WAVE; SIMULATIONS; DIAGNOSTICS; RADIOGRAPHY; IGNITION AB A proton backlighting platform has been developed for the study of strong shock propagation in low-density systems in planar geometry. Electric fields at the converging shock front in inertial confinement fusion implosions have been previously observed, demonstrating the presence of-and the need to understand-strong electric fields not modeled in standard radiation-hydrodynamic simulations. In this planar configuration, long-pulse ultraviolet lasers are used to drive a strong shock into a gas-cell target, while a short-pulse proton backlighter side-on radiographs the shock propagation. The capabilities of the platform are presented here. Future experiments will vary shock strength and gas fill, to probe shock conditions at different Z and T-e. Published by AIP Publishing. C1 [Sio, H.; Li, C. K.; Petrasso, R. D.] MIT, Plasma Sci & Fus Ctr, 77 Massachusetts Ave, Cambridge, MA 02139 USA. [Hua, R.; McGuffey, C.; Beg, F.] Univ Calif San Diego, Ctr Energy Res, La Jolla, CA 92093 USA. [Ping, Y.; Heeter, R.; Collins, G. W.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Sio, H (reprint author), MIT, Plasma Sci & Fus Ctr, 77 Massachusetts Ave, Cambridge, MA 02139 USA. EM hsio@mit.edu OI McGuffey, Christopher/0000-0002-8162-192X FU DOE [DE-AC52-07NA27344]; OFES Early Career program; LLNL LDRD program; Air Force Office of Scientific Research Young Investigator Program [FA9550-14-1-0346]; DOE NNSA Stewardship Science Graduate Fellowship [DE-FC52-08NA28752] FX We thank Russel Wallace and the team at General Atomics for excellent work on target fabrication, Nickolas Whiting and the OMEGA-EP team for outstanding experimental support, and Christine Krauland and Shubo Yin for helpful discussions. This work was performed under DOE Contract No. DE-AC52-07NA27344 with support from OFES Early Career program and LLNL LDRD program. C.M. acknowledges support through the Air Force Office of Scientific Research Young Investigator Program Grant No. FA9550-14-1-0346. H. Sio is supported by the DOE NNSA Stewardship Science Graduate Fellowship (Grant No. DE-FC52-08NA28752). NR 37 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 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2017 VL 88 IS 1 AR 013503 DI 10.1063/1.4973893 PG 6 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA EM6BD UT WOS:000395396900017 PM 28147638 ER PT J AU Zhang, X Xu, C Wang, LY Chen, YR Li, MM Almer, JD Benda, E Kenesei, P Mashayekhi, A Park, JS Westferro, FJ AF Zhang, Xuan Xu, Chi Wang, Leyun Chen, Yiren Li, Meimei Almer, Jonathan D. Benda, Erika Kenesei, Peter Mashayekhi, Ali Park, Jun-Sang Westferro, Frank J. TI iRadMat: A thermo-mechanical testing system for in situ high-energy X-ray characterization of radioactive specimens SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Review ID DIFFRACTION MICROSCOPY; MATERIALS CHALLENGES; NUCLEAR-ENERGY; EVOLUTION; STEEL; DEFORMATION; RADIATION AB We present an in situ Radiated Materials (iRadMat) experimental module designed to interface with a servo-hydraulic load frame for X-ray measurements at beamline 1-ID at the Advanced Photon Source. This new capability allows in situ studies of radioactive specimens subject to thermo-mechanical loading using a suite of high-energy X-ray scattering and imaging techniques. The iRadMat is a radiation-shielded vacuum heating system with the sample rotation-under-load capability. We describe the design features and performances of the iRadMat and present a dataset from a 300 degrees C uniaxial tensile test of a neutron-irradiated pure Fe specimen to demonstrate its capabilities. Published by AIP Publishing. C1 [Zhang, Xuan; Xu, Chi; Wang, Leyun; Chen, Yiren; Li, Meimei] Argonne Natl Lab, Nucl Engn Div, Lemont, IL 60439 USA. [Almer, Jonathan D.; Benda, Erika; Kenesei, Peter; Mashayekhi, Ali; Park, Jun-Sang; Westferro, Frank J.] Argonne Natl Lab, Adv Photon Source, Lemont, IL 60439 USA. [Xu, Chi] Univ Florida, Nucl Engn Program, Mat Sci & Engn Dept, Gainesville, FL 32611 USA. [Wang, Leyun] Shanghai Jiao Tong Univ, Shanghai, Peoples R China. RP Li, MM (reprint author), Argonne Natl Lab, Nucl Engn Div, Lemont, IL 60439 USA. EM mli@anl.gov OI Li, Meimei/0000-0002-0320-4477 FU U.S. Department of Energy, Office of Nuclear Energy [DE-AC02-06CH11357]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357]; Nuclear Science User Facilities (NSUF) FX Work was supported by the U.S. Department of Energy, Office of Nuclear Energy, for the Nuclear Energy Enabling Technology (NEET) Program under Contract No. DE-AC02-06CH11357. 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. Neutron-irradiated specimens were prepared by the University of Illinois at Urbana-Champaign and irradiated at the Advanced Test Reactor (ATR) at the Idaho National Laboratory through the university neutron irradiation program awarded by the Nuclear Science User Facilities (NSUF). The authors would like to thank Roger Ranay at the Advanced Photon Source and Loren A. Knoblich at the Irradiated Materials Laboratory at Argonne National Laboratory for their technical assistance. NR 27 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 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD JAN PY 2017 VL 88 IS 1 AR 015111 DI 10.1063/1.4974246 PG 11 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA EM6BD UT WOS:000395396900064 ER PT J AU David, SA Miller, RG Feng, Z AF David, S. A. Miller, R. G. Feng, Z. TI Welding of unique and advanced alloys for space and high-temperature applications: welding and weldability of iridium and platinum alloys SO SCIENCE AND TECHNOLOGY OF WELDING AND JOINING LA English DT Article ID ELECTRON-BEAM WELDS; STAINLESS-STEEL; HOT CRACKING; SOLIDIFICATION STRUCTURE; HEAT-TRANSFER; GTA WELDS; LASER; ARC AB In the last five decades, significant advances have been made in developing alloys for space power systems for spacecraft that travel long distances to various planets. The spacecraft are powered by radioisotope thermoelectric generators (RTGs). The fuel element in RTGs is plutonia. For safety and containment of the radioactive fuel element, the heat source is encapsulated in iridium or platinum alloys. Ir and Pt alloys are the alloys of choice for encapsulating radioisotope fuel pellets. Ir and Pt alloys were chosen because of their high-temperature properties and compatibility with the oxide fuel element and the graphite impact shells. This review addresses the alloy design and welding and weldability of Ir and Pt alloys for use in RTGs. C1 [David, S. A.; Miller, R. G.; Feng, Z.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Bldg 4508, Oak Ridge, TN 37831 USA. RP David, SA (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Bldg 4508, Oak Ridge, TN 37831 USA. EM standavid@charter.net FU U.S. Department of Energy [DE-AC05-00OR22725]; United States Government; Department of Energy FX This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). NR 62 TC 0 Z9 0 U1 1 U2 1 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 2017 VL 22 IS 3 BP 244 EP 256 DI 10.1080/13621718.2016.1222255 PG 13 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EK6MD UT WOS:000394037800009 ER PT J AU Hu, MZ Engtrakul, C Bischoff, BL Jang, GG Theiss, TJ Davis, MF AF Hu, Michael Z. Engtrakul, Chaiwat Bischoff, Brian L. Jang, Gyoung G. Theiss, Timothy J. Davis, Mark F. TI Superhydrophobic and superhydrophilic surface-enhanced separation performance of porous inorganic membranes for biomass-to-biofuel conversion applications SO SEPARATION SCIENCE AND TECHNOLOGY LA English DT Article DE Biofuel separations; inorganic membranes; porous membranes; superhydrophilic; superhydrophobic ID REVERSE-OSMOSIS MEMBRANES; FAST PYROLYSIS; AQUEOUS FRACTION; BIO-OIL; WATER; PHENOLS; VAPORS; PHASE AB A new class of porous membranes is introduced to provide unique separation mechanisms by surface interactions and capillary condensation. High-performance architectural surface selective (HiPAS) membranes were designed for high perm-selective flux and high-temperature tolerance for hot vapor processing and liquid processing. Due to surface-enhanced selectivity, larger-fluxes were achieved by utilizing larger pore sizes (similar to 8 nm for vapor phase and micron-sized pores for liquid phase separations). This article describes a membrane-based separation concept for biomass conversion pathways and demonstrates the initial data for selective permeation of toluene-water and toluene-phenol-water relevant to biofuel processing. C1 [Hu, Michael Z.; Jang, Gyoung G.; Theiss, Timothy J.] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA. [Engtrakul, Chaiwat] Natl Renewable Energy Lab, Chem & Nanosci Ctr, Golden, CO 80401 USA. [Bischoff, Brian L.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN USA. [Davis, Mark F.] Natl Renewable Energy Lab, Biosci Ctr, Golden, CO USA. RP Hu, MZ (reprint author), Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA.; Engtrakul, C (reprint author), Natl Renewable Energy Lab, Chem & Nanosci Ctr, Golden, CO 80401 USA. EM hum1@ornl.gov; chaiwat.engtrakul@nrel.gov OI Bischoff, Brian/0000-0002-3021-7898 FU ORNL LDRD/SEED program from the Bioenergy Technology Office (BETO) of the Department of Energy (DOE) [DE-AC05-00OR22725]; Oak Ridge National Laboratory [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX This work was initially supported by ORNL LDRD/SEED program with follow-on funding from the Bioenergy Technology Office (BETO) of the Department of Energy (DOE) under Contract No. DE-AC05-00OR22725 with Oak Ridge National Laboratory and Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. NR 37 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 0149-6395 EI 1520-5754 J9 SEP SCI TECHNOL JI Sep. Sci. Technol. PY 2017 VL 52 IS 3 BP 528 EP 543 DI 10.1080/01496395.2016.1260144 PG 16 WC Chemistry, Multidisciplinary; Engineering, Chemical SC Chemistry; Engineering GA EM2SH UT WOS:000395165400014 ER PT J AU Travesset, A AF Travesset, A. TI Topological structure prediction in binary nanoparticle superlattices SO SOFT MATTER LA English DT Article ID NANOCRYSTAL SUPERLATTICES; CRYSTAL-STRUCTURES; COATED COLLOIDS; DNA; CRYSTALLIZATION; SIMULATIONS; EXCHANGE; MODEL; ACID AB Systems of spherical nanoparticles with capping ligands have been shown to self-assemble into beautiful superlattices of fascinating structure and complexity. In this paper, I show that the spherical geometry of the nanoparticle imposes constraints on the nature of the topological defects associated with the capping ligand and that such topological defects control the structure and stability of the superlattices that can be assembled. All these considerations form the basis for the orbifold topological model (OTM) described in this paper. The model quantitatively predicts the structure of super-lattices where capping ligands are hydrocarbon chains in excellent agreement with experimental results, explains the appearance of low packing fraction lattices as equilibrium, why certain similar structures are more stable (bccAB(6) vs. CaB6,AuCu vs. CsCl, etc.) and many other experimental observations. C1 [Travesset, A.] Iowa State Univ, Ames, IA 50011 USA. [Travesset, A.] Ames Lab, Dept Phys & Astron, Ames, IA 50011 USA. RP Travesset, A (reprint author), Iowa State Univ, Ames, IA 50011 USA.; Travesset, A (reprint author), Ames Lab, Dept Phys & Astron, Ames, IA 50011 USA. EM trvsst@ameslab.gov FU U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials, Materials Science and Engineering Division; Iowa State University [DE-AC02-07CH11358] FX I am indebted to M. Boles for many clarifications of the experimental results and existing literature of BNSLs. I also acknowledge interest and discussions with C. Calero, N. Horst, O. Gang, S. Mallapragada, D. Talapin and D. Vaknin. I want to thank T. Kennedy for many discussions and encouragement during the course of this work. This work is supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials, Materials Science and Engineering Division. The research was performed at the Ames Laboratory, which is operated for the US DOE by Iowa State University under contract number DE-AC02-07CH11358. NR 38 TC 2 Z9 2 U1 1 U2 1 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 2017 VL 13 IS 1 BP 147 EP 157 DI 10.1039/c6sm00713a PG 11 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Multidisciplinary; Polymer Science SC Chemistry; Materials Science; Physics; Polymer Science GA EM5SV UT WOS:000395374100015 ER PT J AU Johnson, A Alvarez, J Nash, KL AF Johnson, Aaron Alvarez, Joel Nash, Kenneth L. TI Interactions between Extractant Molecules: Organic-Phase Thermodynamics of TALSPEAK-MME SO SOLVENT EXTRACTION AND ION EXCHANGE LA English DT Article DE TALSPEAK-MME; TALSPEAK; solvent extraction; thermodynamics; Cyanex-923; HEH[EHP] ID SEPARATING TRIVALENT LANTHANIDES; TRANSURANIC ELEMENTS; PROTONATION CONSTANTS; SOLVENT-EXTRACTION; ACID EXTRACTANTS; NUCLEAR-FUEL; F-ELEMENTS; EQUILIBRIA; OXIDE; PURIFICATION AB To reduce the cost and complexity of separations for closed nuclear fuel cycles, solvent extraction processes based on combined solvating and cation exchange extractants are being considered. One such process, Trivalent Actinide Lanthanide Separations using Phosphorus Extractants and Aqueous Komplexes-Mixed Monofunctional Extractants (TALSPEAK-MME), that combines the neutral extractant Cyanex-923 and cation exchanging extractant 2-ethyl(hexyl)phosphonic acid mono-2-ethyl(hexyl) ester (HEH[EHP]) has shown considerable promise. However, little knowledge of the underlying chemistry of this process has been reported. In this report, P-31 NMR and FT-IR spectroscopies have been used to investigate organic-phase extractant interactions. A 1:1 adduct between Cyanex-923 and HEH[EHP] has been identified. The equilibrium constant describing the formation of this adduct (log K) has been determined to be between 2.04 and 2.21, signifying relatively weak interactions between the extractants. In parallel, it has been determined that the presence of this adduct does not change the nitric acid extraction mechanism observed by Cyanex-923; its presence merely reduces the free concentration of Cyanex-923 available to extract nitric acid thus slightly reducing the total acid partitioned to the organic phase. These findings were used to calculate an extractant speciation diagram for TALSPEAK-MME, the results of which were used to improve understanding of the metal ion extraction behavior observed in this system. C1 [Johnson, Aaron; Alvarez, Joel; Nash, Kenneth L.] Washington State Univ, Dept Chem, POB 644630, Pullman, WA 99164 USA. [Johnson, Aaron] Idaho Natl Lab, Global Secur & Int Safeguards, Idaho Falls, ID USA. RP Nash, KL (reprint author), Washington State Univ, Dept Chem, POB 644630, Pullman, WA 99164 USA. EM knash@wsu.edu FU U.S. Department of Energy, Office of Nuclear Energy, through the Fuel Cycle Research and Development Program, Sigma Team for Minor Actinide Separations FX This work was funded by the U.S. Department of Energy, Office of Nuclear Energy, through the Fuel Cycle Research and Development Program, Sigma Team for Minor Actinide Separations. NR 32 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 0736-6299 EI 1532-2262 J9 SOLVENT EXTR ION EXC JI Solvent Extr. Ion Exch. PY 2017 VL 35 IS 1 BP 35 EP 48 DI 10.1080/07366299.2017.1279919 PG 14 WC Chemistry, Multidisciplinary SC Chemistry GA EM2QC UT WOS:000395159700003 ER PT J AU Richards, JM Mincher, BJ AF Richards, Jason M. Mincher, Bruce J. TI Selective Partitioning of Ruthenium from Nitric Acid Media SO SOLVENT EXTRACTION AND ION EXCHANGE LA English DT Article DE Americium; fuel cycle; oxidation; partitioning; ruthenium; solvent extraction ID SOLVENT-EXTRACTION; TETROXIDE; CHEMISTRY; BEHAVIOR; AM(VI) AB Ruthenium removal from PUREX raffinate solutions is imperative for the application of some advanced actinide partitioning technologies, particularly partitioning of hexavalent americium. Ruthenium interferes with the oxidation of americium and suppresses its extraction. Selective extraction of ruthenium from these solutions is complicated by the existence of multiple ruthenium species in nitric acid. In this work, ruthenium was selectively extracted from nitric acid media through oxidation to ruthenium tetroxide and absorption into polymer beads. Extraction of ruthenium tetroxide into a variety of organic solvents was also explored. The use of UV-Visible spectroscopy to quantify extraction of ruthenium tetroxide was demonstrated. This method for extraction of ruthenium from nitric acid was applied to PUREX raffinate simulant solution and was found to simultaneously remove ruthenium (through oxidation and absorption) and zirconium (through precipitation). This method not only removes ruthenium and zirconium from solution, but also separates ruthenium and zirconium from each other. C1 [Richards, Jason M.] Univ Nevada, Radiochem Program, Las Vegas, NV 89154 USA. [Mincher, Bruce J.] Idaho Natl Lab, Aqueous Separat & Radiochem Dept, POB 1625, Idaho Falls, ID 83415 USA. RP Mincher, BJ (reprint author), Idaho Natl Lab, Aqueous Separat & Radiochem Dept, POB 1625, Idaho Falls, ID 83415 USA. EM bruce.mincher@inl.gov FU U.S. Department of Energy; DOE Idaho Operations Office [DE-AC07-05ID14517] FX BJM acknowledges support from the U.S. Department of Energy, Assistant Secretary for Nuclear Energy under the Fuel Cycle Research and Development Sigma Team for Advanced Actinide Recycle (STAAR) program; DOE Idaho Operations Office Contract DE-AC07-05ID14517. NR 18 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 0736-6299 EI 1532-2262 J9 SOLVENT EXTR ION EXC JI Solvent Extr. Ion Exch. PY 2017 VL 35 IS 1 BP 49 EP 60 DI 10.1080/07366299.2017.1279923 PG 12 WC Chemistry, Multidisciplinary SC Chemistry GA EM2QC UT WOS:000395159700004 ER PT J AU Drozdov, AY Shprits, YY Aseev, NA Kellerman, AC Reeves, GD AF Drozdov, A. Y. Shprits, Y. Y. Aseev, N. A. Kellerman, A. C. Reeves, G. D. TI Dependence of radiation belt simulations to assumed radial diffusion rates tested for two empirical models of radial transport SO SPACE WEATHER-THE INTERNATIONAL JOURNAL OF RESEARCH AND APPLICATIONS LA English DT Article ID RELATIVISTIC ELECTRONS; MAGNETIC STORM; GEOMAGNETIC STORMS; DYNAMICS; LOSSES; ACCELERATION; ORBIT AB Radial diffusion is one of the dominant physical mechanisms that drives acceleration and loss of the radiation belt electrons, which makes it very important for nowcasting and forecasting space weather models. We investigate the sensitivity of the two parameterizations of the radial diffusion of Brautigam and Albert (2000) and Ozeke et al. (2014) on long-term radiation belt modeling using the Versatile Electron Radiation Belt (VERB). Following Brautigam and Albert (2000) and Ozeke et al. (2014), we first perform 1-D radial diffusion simulations. Comparison of the simulation results with observations shows that the difference between simulations with either radial diffusion parameterization is small. To take into account effects of local acceleration and loss, we perform 3-D simulations, including pitch angle, energy, and mixed diffusion. We found that the results of 3-D simulations are even less sensitive to the choice of parameterization of radial diffusion rates than the results of 1-D simulations at various energies (from 0.59 to 1.80MeV). This result demonstrates that the inclusion of local acceleration and pitch angle diffusion can provide a negative feedback effect, such that the result is largely indistinguishable simulations conducted with different radial diffusion parameterizations. We also perform a number of sensitivity tests by multiplying radial diffusion rates by constant factors and show that such an approach leads to unrealistic predictions of radiation belt dynamics. C1 [Drozdov, A. Y.; Shprits, Y. Y.; Aseev, N. A.; Kellerman, A. C.] Univ Calif Los Angeles, Dept Earth Planetary & Space Sci, Los Angeles, CA 90024 USA. [Shprits, Y. Y.; Aseev, N. A.] GFZ German Res Ctr Geosci, Potsdam, Germany. [Shprits, Y. Y.; Aseev, N. A.] Univ Potsdam, Inst Phys & Astron, Potsdam, Germany. [Reeves, G. D.] Los Alamos Natl Lab, Space Sci & Applicat Grp, Los Alamos, NM USA. RP Drozdov, AY (reprint author), Univ Calif Los Angeles, Dept Earth Planetary & Space Sci, Los Angeles, CA 90024 USA. EM adrozdov@ucla.edu OI Kellerman, Adam/0000-0002-2315-936X; Reeves, Geoffrey/0000-0002-7985-8098 FU National Science Foundation; NASA award [NNX13E34G]; NSF [GEM AGS-1203747]; UC Office of the President, UC Lab Fees Research Program [12-LR-235337]; Horizon award [637302] FX The authors used geomagnetic indices provided by OMNIWeb (http://omniweb.gsfc.nasa.gov/form/dx1.html) and are grateful to the RBSP-ECT team for the provision of Van Allen Probes observations (http://rbsp-ect.lanl.gov/). We would like to thank Dmitry Subbotin, Ksenia Orlova, and Hui Zhu for the useful discussion of the simulation details. We would like to acknowledge high-performance computing support from Yellowstone (ark:/85065/d7wd3xhc) provided by UCAR's Computational and Information System Laboratory, sponsored by the National Science Foundation and other agencies. This research was supported by NASA award NNX13E34G and NSF GEM AGS-1203747 and received funding support from the UC Office of the President, UC Lab Fees Research Program grant 12-LR-235337, and Horizon 2020 award 637302. NR 52 TC 1 Z9 1 U1 0 U2 0 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 1542-7390 J9 SPACE WEATHER JI Space Weather PD JAN PY 2017 VL 15 IS 1 BP 150 EP 162 DI 10.1002/2016SW001426 PG 13 WC Astronomy & Astrophysics; Geochemistry & Geophysics; Meteorology & Atmospheric Sciences SC Astronomy & Astrophysics; Geochemistry & Geophysics; Meteorology & Atmospheric Sciences GA EL4GT UT WOS:000394580400013 ER PT J AU Del Moral, P Jasra, A Law, KJH AF Del Moral, Pierre Jasra, Ajay Law, Kody J. H. TI Multilevel sequential Monte Carlo: Mean square error bounds under verifiable conditions SO STOCHASTIC ANALYSIS AND APPLICATIONS LA English DT Article DE Multilevel Monte Carlo; sequential Monte Carlo; drift conditions ID FEYNMAN-KAC FORMULAS; SAMPLERS AB In this article, we consider the multilevel sequential Monte Carlo (MLSMC) method of Beskos et al. (Stoch. Proc. Appl. [to appear]). This is a technique designed to approximate expectations w.r.t. probability laws associated to a discretization. For instance, in the context of inverse problems, where one discretizes the solution of a partial differential equation. The MLSMC approach is especially useful when independent, coupled sampling is not possible. Beskos et al. show that for MLSMC the computational effort to achieve a given error, can be less than independent sampling. In this article we significantly weaken the assumptions of Beskos et al., extending the proofs to non-compact state-spaces. The assumptions are based upon multiplicative drift conditions as in Kontoyiannis and Meyn (Electron. J. Probab. 10 [2005]: 61-123). The assumptions are verified for an example. C1 [Del Moral, Pierre] Univ Bordeaux 1, Ctr INRIA Bordeaux Sud Ouest, Bordeaux, France. [Del Moral, Pierre] Univ Bordeaux 1, Inst Math Bordeaux, Bordeaux, France. [Jasra, Ajay] Natl Univ Singapore, Dept Stat & Appl Probabil, Singapore 117546, Singapore. [Law, Kody J. H.] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN USA. RP Jasra, A (reprint author), Natl Univ Singapore, Dept Stat & Appl Probabil, Singapore 117546, Singapore. EM staja@nus.edu.sg FU Ministry of Education AcRF [R-155-000-161-112] FX A. Jasra was supported by Ministry of Education AcRF tier 2 grant, R-155-000-161-112. NR 14 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 0736-2994 EI 1532-9356 J9 STOCH ANAL APPL JI Stoch. Anal. Appl. PY 2017 VL 35 IS 3 BP 478 EP 498 DI 10.1080/07362994.2016.1272421 PG 21 WC Mathematics, Applied; Statistics & Probability SC Mathematics GA EL2LG UT WOS:000394450600006 ER PT J AU Bird, DC Freund, K Fortinsky, RH Staplin, L West, BA Bergen, G Downs, J AF Bird, Donna C. Freund, Katherine Fortinsky, Richard H. Staplin, Loren West, Bethany A. Bergen, Gwen Downs, Jonathan TI Driving self-regulation and ride service utilization in a multicommunity, multistate sample of US older adults SO TRAFFIC INJURY PREVENTION LA English DT Article DE Driving; aging; older adult; motor vehicle; mobility; self-regulation; older driver; senior transportation ID FORMER DRIVERS; CESSATION; MOBILITY; ATTITUDES; PERSPECTIVES; PATTERNS; GENDER AB Objectives: This study examined a multicommunity alternative transportation program available 24 hours a day, 7 days a week, for any purpose, offering door-through-door service in private automobiles to members who either do not drive or are transitioning away from driving. Specific aims were to describe the characteristics of members by driving status and ride service usage of these members. Methods: Data came from administrative records maintained by a nonprofit ride service program and include 2,661 individuals aged 65+ residing in 14 states who joined the program between April 1, 2010, and November 8, 2013. Latent class analysis was used to group current drivers into 3 classes of driving status of low, medium, and high self-regulation, based on their self-reported avoidance of certain driving situations and weekly driving frequency. Demographics and ride service use rate for rides taken through March 31, 2014, by type of ride (e.g., medical, social, etc.) were calculated for nondrivers and drivers in each driving status class. Results: The majority of ride service users were female (77%) and aged 65-74 years (82%). The primary method of getting around when enrolling for the transportation service was by riding with a friend or family member (60%). Among the 67,883 rides given, nondrivers took the majority (69%) of rides. Medical rides were the most common, accounting for 40% of all rides. Conclusions: Reported ride usage suggests that older adults are willing to use such ride services for a variety of trips when these services are not limited to specific types (e.g., medical). Further research can help tailor strategies to encourage both nondrivers and drivers to make better use of alternative transportation that meets the special needs of older people. C1 [Bird, Donna C.; Freund, Katherine] ITNAmerica, Westbrook, ME USA. [Fortinsky, Richard H.] Univ Connecticut, Sch Med, Farmington, CT USA. [Staplin, Loren] TransAnalytics LLC, Quakertown, PA USA. [West, Bethany A.; Bergen, Gwen; Downs, Jonathan] CDC, Div Unintent Injury Prevent, Atlanta, GA 30333 USA. [Downs, Jonathan] ORAU, Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA. RP Bergen, G (reprint author), 4770 Buford Highway,MS F62, Atlanta, GA 30341 USA. EM gjb.@cdc.gov FU Centers for Disease Control and Prevention, Division of Unintentional Injury Prevention [200-2013-M-56656]; U.S. Department of Energy; Centers for Disease Control and Prevention FX This project received funding from the Centers for Disease Control and Prevention, Division of Unintentional Injury Prevention, under contract 200-2013-M-56656. The findings and conclusions in this article are those of the authors and do not necessarily represent the official position of the CDC. This work was supported in part by an appointment to the Internship/Research Participation Program at the National Center for Injury Prevention and Control, Centers for Disease Control and Prevention, administered by the Oak Ridge Institute for Science and Education through an interagency agreement between the U.S. Department of Energy and the Centers for Disease Control and Prevention. NR 26 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 1538-9588 EI 1538-957X J9 TRAFFIC INJ PREV JI Traffic Inj. Prev. PY 2017 VL 18 IS 3 BP 267 EP 272 DI 10.1080/15389588.2016.1198008 PG 6 WC Public, Environmental & Occupational Health; Transportation SC Public, Environmental & Occupational Health; Transportation GA EL6GQ UT WOS:000394718800007 PM 27574778 ER PT J AU Trinchero, P Molinero, J Deissmann, G Svensson, U Gylling, B Ebrahimi, H Hammond, G Bosbach, D Puigdomenech, I AF Trinchero, Paolo Molinero, Jorge Deissmann, Guido Svensson, Urban Gylling, Bjoern Ebrahimi, Hedieh Hammond, Glenn Bosbach, Dirk Puigdomenech, Ignasi TI Implications of Grain-Scale Mineralogical Heterogeneity for Radionuclide Transport in Fractured Media SO TRANSPORT IN POROUS MEDIA LA English DT Article DE Grain-scale mineralogical heterogeneity; Radionuclide transport; Microcontinuum model; High-performance computing (HPC) ID DIRECT NUMERICAL-SIMULATION; CONTINUUM REPRESENTATION; DIFFUSION; NETWORKS; MATRIX; CESIUM; FLOW AB The geological disposal of nuclear waste is based on the multi-barrier concept, comprising various engineered and natural barriers, to confine the radioactive waste and isolate it from the biosphere. Some of the planned repositories for high-level nuclear waste will be hosted in fractured crystalline rock formations. The potential of these formations to act as natural transport barriers is related to two coupled processes: diffusion into the rock matrix and sorption onto the mineral surfaces available in the rock matrix. Different in situ and laboratory experiments have pointed out the ubiquitous heterogeneous nature of the rock matrix: mineral surfaces and pore space are distributed in complex microstructures and their distribution is far from being homogeneous (as typically assumed by Darcy-scale coarse reactive transport models). In this work, we use a synthetically generated fracture-matrix system to assess the implications of grain-scale physical and mineralogical heterogeneity on cesium transport and retention. The resulting grain-scale reactive transport model is solved using high-performance computing technologies, and the results are compared with those derived from two alternative models, denoted as upscaled models, where mineral abundance is averaged over the matrix volume. In the grain-scale model, the penetration of cesium into the matrix is faster and the penetration front is uneven and finger-shaped. The analysis of the cesium breakthrough curves computed at two different points in the fracture shows that the upscaled models provide later first-arrival time estimates compared to the grain-scale model. The breakthrough curves computed with the three models converge at late times. These results suggest that spatially averaged upscaled parameters of sorption site distribution can be used to predict the late-time behavior of breakthrough curves but could be inadequate to simulate the early behavior. C1 [Trinchero, Paolo; Molinero, Jorge; Ebrahimi, Hedieh] AMPHOS 21 Consulting SL, Passeig Garcia & Faria 49-51, Barcelona 08019, Spain. [Deissmann, Guido; Bosbach, Dirk] Forschungszentrum Julich, Inst Energy & Climate Res Nucl Waste Management &, D-52425 Julich, Germany. [Deissmann, Guido; Bosbach, Dirk] Forschungszentrum Julich, JARA HPC, D-52425 Julich, Germany. [Svensson, Urban] Comp Aided Fluid Engn AB, Frankes Vag 3, S-37165 Lyckeby, Sweden. [Gylling, Bjoern] Sandia Natl Labs, Appl Syst Anal & Res, POB 5800, Albuquerque, NM 87185 USA. [Hammond, Glenn; Puigdomenech, Ignasi] Swedish Nucl Fuel & Waste Management Co, Box 250, S-10124 Stockholm, Sweden. RP Trinchero, P (reprint author), AMPHOS 21 Consulting SL, Passeig Garcia & Faria 49-51, Barcelona 08019, Spain. EM paolo.trinchero@amphos21.com OI Trinchero, Paolo/0000-0003-1351-2788 FU Swedish Nuclear Fuel and Waste Management Company (SKB) FX PT, JM, US and HE thank the Swedish Nuclear Fuel and Waste Management Company (SKB) for the financial support. The authors also thank the PFLOTRAN development group for their help during the project. The authors gratefully acknowledge the computing time granted by the JARAHPC Vergabegremium and provided on the JARA-HPC Partition part of the supercomputer JUQUEEN at Forschungszentrum Julich. This paper has greatly benefited from helpful comments by Peter Lichtner and four anonymous reviewers. NR 34 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0169-3913 EI 1573-1634 J9 TRANSPORT POROUS MED JI Transp. Porous Media PD JAN PY 2017 VL 116 IS 1 BP 73 EP 90 DI 10.1007/s11242-016-0765-0 PG 18 WC Engineering, Chemical SC Engineering GA EK8IO UT WOS:000394167300004 ER PT J AU Cihan, A Birkholzer, J Trevisan, L Gonzalez-Nicolas, A Illangasekare, T AF Cihan, Abdullah Birkholzer, Jens Trevisan, Luca Gonzalez-Nicolas, Ana Illangasekare, Tissa TI Investigation of representing hysteresis in macroscopic models of two-phase flow in porous media using intermediate scale experimental data SO WATER RESOURCES RESEARCH LA English DT Article DE hysteresis; capillary trapping; two-phase flow ID RELATIVE PERMEABILITY HYSTERESIS; SOIL HYDRAULIC-PROPERTIES; CAPILLARY-PRESSURE; SUPERCRITICAL CO2; SIZE DISTRIBUTION; SURROGATE FLUIDS; CARBON-DIOXIDE; SATURATION; STORAGE; SEQUESTRATION AB Incorporating hysteresis into models is important to accurately capture the two phase flow behavior when porous media systems undergo cycles of drainage and imbibition such as in the cases of injection and post-injection redistribution of CO2 during geological CO2 storage (GCS). In the traditional model of two-phase flow, existing constitutive models that parameterize the hysteresis associated with these processes are generally based on the empirical relationships. This manuscript presents development and testing of mathematical hysteretic capillary pressuresaturationrelative permeability models with the objective of more accurately representing the redistribution of the fluids after injection. The constitutive models are developed by relating macroscopic variables to basic physics of two-phase capillary displacements at pore-scale and void space distribution properties. The modeling approach with the developed constitutive models with and without hysteresis as input is tested against some intermediate-scale flow cell experiments to test the ability of the models to represent movement and capillary trapping of immiscible fluids under macroscopically homogeneous and heterogeneous conditions. The hysteretic two-phase flow model predicted the overall plume migration and distribution during and post injection reasonably well and represented the postinjection behavior of the plume more accurately than the nonhysteretic models. Based on the results in this study, neglecting hysteresis in the constitutive models of the traditional two-phase flow theory can seriously overpredict or underpredict the injected fluid distribution during post-injection under both homogeneous and heterogeneous conditions, depending on the selected value of the residual saturation in the nonhysteretic models. C1 [Cihan, Abdullah; Birkholzer, Jens; Gonzalez-Nicolas, Ana] Lawrence Berkeley Natl Lab, Energy Geosci Div, Berkeley, CA 94720 USA. [Trevisan, Luca; Illangasekare, Tissa] Colorado Sch Mines, Ctr Expt Study Subsurface Environm Proc CESEP, Golden, CO 80401 USA. [Trevisan, Luca] Univ Texas Austin, Bur Econ Geol, Jackson Sch Geosci, Austin, TX USA. RP Cihan, A (reprint author), Lawrence Berkeley Natl Lab, Energy Geosci Div, Berkeley, CA 94720 USA. EM acihan@lbl.gov RI Birkholzer, Jens/C-6783-2011; Cihan, Abdullah/D-3704-2015; OI Birkholzer, Jens/0000-0002-7989-1912; Gonzalez-Nicolas Alvarez, Ana/0000-0003-2869-8255 FU Assistant Secretary for Fossil Energy, National Energy Technology Laboratory, National Risk Assessment Partnership, of the US Department of Energy at Lawrence Berkeley National Laboratory, under U.S. Department of Energy [DE-AC02-05CH11231]; Assistant Secretary for Fossil Energy, Office of Sequestration, Hydrogen, and Clean Coal Fuels, through the National Energy Technology Laboratory, under the U.S. Department of Energy [FE0004630] FX The authors wish to thank three anonymous reviewers for their careful review of the manuscript and the suggestion of improvements. The authors also wish to thank Hiroko Mori for kindly providing the data for the capillary pressure - saturation curves of the accusands. The experimental data were provided in the figures, and the source code to compute the hysteretic constitutive model relationships can be obtained from the authors upon request (acihan@lbl.gov). This work was funded by the Assistant Secretary for Fossil Energy, National Energy Technology Laboratory, National Risk Assessment Partnership, of the US Department of Energy at Lawrence Berkeley National Laboratory, under U.S. Department of Energy Contract DE-AC02-05CH11231. Supplementary funding was provided by the Assistant Secretary for Fossil Energy, Office of Sequestration, Hydrogen, and Clean Coal Fuels, through the National Energy Technology Laboratory, under the U.S. Department of Energy contract FE0004630. NR 48 TC 2 Z9 2 U1 2 U2 2 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 0043-1397 EI 1944-7973 J9 WATER RESOUR RES JI Water Resour. Res. PD JAN PY 2017 VL 53 IS 1 BP 199 EP 221 DI 10.1002/2016WR019449 PG 23 WC Environmental Sciences; Limnology; Water Resources SC Environmental Sciences & Ecology; Marine & Freshwater Biology; Water Resources GA EL9AJ UT WOS:000394911200012 ER PT J AU Trevisan, L Pini, R Cihan, A Birkholzer, JT Zhou, QL Gonzalez-Nicolas, A Illangasekare, TH AF Trevisan, Luca Pini, Ronny Cihan, Abdullah Birkholzer, Jens T. Zhou, Quanlin Gonzalez-Nicolas, Ana Illangasekare, Tissa H. TI Imaging and quantification of spreading and trapping of carbon dioxide in saline aquifers using meter-scale laboratory experiments SO WATER RESOURCES RESEARCH LA English DT Article DE surrogate fluids; sandbox experiments; migration and trapping; injection schemes; geological carbon storage; heterogeneity ID HETEROGENEOUS POROUS-MEDIA; CO2 STORAGE; INTERMEDIATE-SCALE; SUPERCRITICAL CO2; FLUID MIGRATION; WELL PLACEMENT; FLOW; INJECTION; SIMULATION; RESERVOIRS AB The role of capillary forces during buoyant migration of CO2 is critical toward plume immobilization within the postinjection phase of a geological carbon sequestration operation. However, the inherent heterogeneity of the subsurface makes it very challenging to evaluate the effects of capillary forces on the storage capacity of these formations and to assess in situ plume evolution. To overcome the lack of accurate and continuous observations at the field scale and to mimic vertical migration and entrapment of realistic CO2 plumes in the presence of a background hydraulic gradient, we conducted two unique long-term experiments in a 2.44 m x 0.5 m tank. X-ray attenuation allowed measuring the evolution of a CO2-surrogate fluid saturation, thus providing direct insight into capillarity-dominated and buoyancy-dominated flow processes occurring under successive drainage and imbibition conditions. The comparison of saturation distributions between two experimental campaigns suggests that layered-type heterogeneity plays an important role on nonwetting phase (NWP) migration and trapping, because it leads to (i) longer displacement times (3.6 months versus 24 days) to reach stable trapping conditions, (ii) limited vertical migration of the plume (with center of mass at 39% versus 55% of aquifer thickness), and (iii) immobilization of a larger fraction of injected NWP mass (67.2% versus 51.5% of injected volume) as compared to the homogenous scenario. While these observations confirm once more the role of geological heterogeneity in controlling buoyant flows in the subsurface, they also highlight the importance of characterizing it at scales that are below seismic resolution (1-10 m). C1 [Trevisan, Luca; Gonzalez-Nicolas, Ana; Illangasekare, Tissa H.] Colorado Sch Mines, Dept Civil & Environm Engn, Ctr Expt Study Subsurface Environm Proc, Golden, CO 80401 USA. [Trevisan, Luca] Univ Texas Austin, Gulf Coast Carbon Ctr, Bur Econ Geol, Jackson Sch Geosci, Austin, TX 78712 USA. [Pini, Ronny] Colorado Sch Mines, Dept Petr Engn, Golden, CO 80401 USA. [Pini, Ronny] Imperial Coll, Dept Chem Engn, London, England. [Cihan, Abdullah; Birkholzer, Jens T.; Zhou, Quanlin; Gonzalez-Nicolas, Ana] Univ Calif Berkeley, Energy Geosci Div, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Trevisan, L (reprint author), Colorado Sch Mines, Dept Civil & Environm Engn, Ctr Expt Study Subsurface Environm Proc, Golden, CO 80401 USA.; Trevisan, L (reprint author), Univ Texas Austin, Gulf Coast Carbon Ctr, Bur Econ Geol, Jackson Sch Geosci, Austin, TX 78712 USA. EM luca.trevisan@gmail.com RI Zhou, Quanlin/B-2455-2009; Birkholzer, Jens/C-6783-2011; Cihan, Abdullah/D-3704-2015; OI Zhou, Quanlin/0000-0001-6780-7536; Birkholzer, Jens/0000-0002-7989-1912; Gonzalez-Nicolas Alvarez, Ana/0000-0003-2869-8255 FU U.S. Department of Energy through the National Energy Technology Laboratory [DE-FE0004630]; National Science Foundation [EAR-1045282]; Bureau of Economic Geology FX Funding for this research is provided by the U.S. Department of Energy through the National Energy Technology Laboratory's CO2 sequestration R&D Program under grant DE-FE0004630 and National Science Foundation award EAR-1045282 through the Hydrologic Sciences Program. Supporting information is included as four Figures in an supporting information file, one Excel spreadsheet containing data corresponding to Figures 4-10, and two Excel spreadsheets (one for each scenario) with saturation distributions for each time step; any additional data may be obtained from the corresponding author (email: luca.trevisan@gmail.com). The authors wish to thank three anonymous reviewers for their careful review of the manuscript and the suggestion of improvements. LT thanks Tip Meckel and Susan Hovorka for insightful discussions and acknowledges additional funding from the Bureau of Economic Geology. NR 77 TC 1 Z9 1 U1 2 U2 2 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 0043-1397 EI 1944-7973 J9 WATER RESOUR RES JI Water Resour. Res. PD JAN PY 2017 VL 53 IS 1 BP 485 EP 502 DI 10.1002/2016WR019749 PG 18 WC Environmental Sciences; Limnology; Water Resources SC Environmental Sciences & Ecology; Marine & Freshwater Biology; Water Resources GA EL9AJ UT WOS:000394911200029 ER PT J AU Xu, ZX Hu, BX AF Xu, Zexuan Hu, Bill X. TI Development of a discrete-continuum VDFST-CFP numerical model for simulating seawater intrusion to a coastal karst aquifer with a conduit system SO WATER RESOURCES RESEARCH LA English DT Article DE discrete-continuum numerical model; variable-density flow and salt transport; coastal karst aquifer; seawater intrusion; nonlaminar conduit flow ID SEA-LEVEL RISE; GROUNDWATER-FLOW; YUCATAN PENINSULA; MODFLOW-CFP; WATER; TRANSPORT; CONTAMINATION; SPRINGS; MATRIX; MEXICO AB A hybrid discrete-continuum numerical model, Variable-Density Flow and Solute TransportConduit Flow Process (VDFST-CFP), is developed to simulate seawater intrusion to a coastal karst aquifer with a conduit network. The Darcy-Weisbach equation is applied to simulate the nonlaminar groundwater flow in the conduit system that is conceptualized as pipes, while the Darcy equation is used for laminar groundwater flow in the continuum porous medium. Density-dependent groundwater flow with appropriate additional density terms in the conduit is analytically derived. The flow and transport equations are coupled, and numerically solved by the finite difference method with an implicit iteration procedure. Two synthetic benchmarks are developed to compare the VDFST-CFP model results with other numerical models, such as the variable-density SEAWAT, constant-density continuum MODFLOW/MT3DMS, and constant-density discrete-continuum CFPv2/UMT3D models. The VDFST-CFP model compares reasonably well with the other model results in both conduit and porous medium domains, and well describes water and salt exchange between the two systems. Under turbulent flow conditions within the conduit, the Darcy-Weisbach equation calculates the flow rate more accurately without overestimation by the Darcy equation. Sensitivity analysis indicates that conduit diameter, friction factor, matrix hydraulic conductivity, and effective medium porosity are important parameters in the VDFST-CFP model. The pros and cons of the VDFST-CFP model are discussed, including the model assumptions and simplifications, limitations of the discrete-continuum modeling method, and the convergence criteria. In general, the newly developed VDFST-CFP model provides a new numerical modeling method for simulating seawater intrusion in a coastal karst aquifer with conduits. C1 [Xu, Zexuan; Hu, Bill X.] Florida State Univ, Dept Earth Ocean & Atmospher Sci, Tallahassee, FL 32306 USA. [Xu, Zexuan] Lawrence Berkeley Natl Lab, Climate & Ecosyst Sci Div, Berkeley, CA USA. [Hu, Bill X.] Jinan Univ, Inst Groundwater & Earth Sci, Guangzhou, Guangdong, Peoples R China. RP Hu, BX (reprint author), Florida State Univ, Dept Earth Ocean & Atmospher Sci, Tallahassee, FL 32306 USA.; Hu, BX (reprint author), Jinan Univ, Inst Groundwater & Earth Sci, Guangzhou, Guangdong, Peoples R China. EM bill.x.hu@gmail.com FU National Natural Science Foundation of China (NSFC) [41530316, 91125024]; National Key Research and Development Program of China [2016YFC0402805]; Lawrence Berkeley National Laboratory LDRD [103912] FX The authors would like to thank Barclay Shoemaker at USGS Florida Water Science Center, Thomas Reimann at TU Dresden and Weixing Guo at Schlumberger Water Services for providing helpful insights and comments during the numerical model development. Marilyn Saarni at Lawrence Berkeley National Laboratory helped to polish the manuscript and provided many revision suggestions in English editing. Eve Kuniansky, two anonymous reviewers and WRR editors provide important reviews for this paper. This project is partially funded by National Natural Science Foundation of China (NSFC) (grant 41530316, 91125024), the National Key Research and Development Program of China (grant 2016YFC0402805), and Lawrence Berkeley National Laboratory LDRD project 103912. The VDFST-CFP source codes and model files can be obtained by contacting the authors: Zexuan Xu (xuzexuan@gmail.com) or Bill Hu (bill.x.hu@gmail.com). NR 78 TC 1 Z9 1 U1 2 U2 2 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 0043-1397 EI 1944-7973 J9 WATER RESOUR RES JI Water Resour. Res. PD JAN PY 2017 VL 53 IS 1 BP 688 EP 711 DI 10.1002/2016WR018758 PG 24 WC Environmental Sciences; Limnology; Water Resources SC Environmental Sciences & Ecology; Marine & Freshwater Biology; Water Resources GA EL9AJ UT WOS:000394911200041 ER PT J AU Kollet, S Sulis, M Maxwell, RM Paniconi, C Putti, M Bertoldi, G Coon, ET Cordano, E Endrizzi, S Kikinzon, E Mouche, E Mugler, C Park, YJ Refsgaard, JC Stisen, S Sudicky, E AF Kollet, Stefan Sulis, Mauro Maxwell, Reed M. Paniconi, Claudio Putti, Mario Bertoldi, Giacomo Coon, Ethan T. Cordano, Emanuele Endrizzi, Stefano Kikinzon, Evgeny Mouche, Emmanuel Mugler, Claude Park, Young-Jin Refsgaard, Jens C. Stisen, Simon Sudicky, Edward TI The integrated hydrologic model intercomparison project, IH-MIP2: A second set of benchmark results to diagnose integrated hydrology and feedbacks SO WATER RESOURCES RESEARCH LA English DT Article DE integrated models; benchmarks; intercomparison ID 1ST-ORDER EXCHANGE COEFFICIENT; SURFACE-SUBSURFACE MODEL; LAND-SURFACE; OVERLAND-FLOW; SURFACE/SUBSURFACE FLOW; SOIL-MOISTURE; LARGE-SCALE; GROUNDWATER; WATER; ENERGY AB Emphasizing the physical intricacies of integrated hydrology and feedbacks in simulating connected, variably saturated groundwater-surface water systems, the Integrated Hydrologic Model Intercomparison Project initiated a second phase (IH-MIP2), increasing the complexity of the benchmarks of the first phase. The models that took part in the intercomparison were ATS, Cast3M, CATHY, GEOtop, HydroGeoSphere, MIKE-SHE, and ParFlow. IH-MIP2 benchmarks included a tilted v-catchment with 3-D subsurface; a superslab case expanding the slab case of the first phase with an additional horizontal subsurface heterogeneity; and the Borden field rainfall-runoff experiment. The analyses encompassed time series of saturated, unsaturated, and ponded storages, as well as discharge. Vertical cross sections and profiles were also inspected in the superslab and Borden benchmarks. An analysis of agreement was performed including systematic and unsystematic deviations between the different models. Results show generally good agreement between the different models, which lends confidence in the fundamental physical and numerical implementation of the governing equations in the different models. Differences can be attributed to the varying level of detail in the mathematical and numerical representation or in the parameterization of physical processes, in particular with regard to ponded storage and friction slope in the calculation of overland flow. These differences may become important for specific applications such as detailed inundation modeling or when strong inhomogeneities are present in the simulation domain. C1 [Kollet, Stefan] Forschungszentrum Julich, Agrosphere Inst, Julich, Germany. [Kollet, Stefan] Geoverbund ABC J, HPSC TerrSys, Ctr High Performance Sci Comp Terr Syst, Julich, Germany. [Sulis, Mauro] Univ Bonn, Inst Meteorol, Bonn, Germany. [Maxwell, Reed M.] Colorado Sch Mines, Dept Geol & Geol Engn, Mines, CO USA. [Paniconi, Claudio] Univ Quebec, Inst Natl Rech Sci, Ctr Eau Terre Environm, Quebec City, PQ, Canada. [Putti, Mario] Univ Padua, Dept Math, Padua, Italy. [Bertoldi, Giacomo; Cordano, Emanuele] European Acad Bolzano, Inst Alpine Environm, EURAC, Bolzano, Italy. [Coon, Ethan T.; Kikinzon, Evgeny] Los Alamos Natl Lab, Computat Earth Sci, Los Alamos, NM USA. [Cordano, Emanuele] Rendena100, Engn & Consultancy Sole Proprietorship, Tione Di Trento, Italy. [Endrizzi, Stefano] Univ Zurich, Dept Geog, Zurich, Switzerland. [Mouche, Emmanuel; Mugler, Claude] CEA CNRS UVSQ, Lab Sci Climat & Environm, Paris, France. [Park, Young-Jin] Aquanty Inc, Waterloo, ON, Canada. [Refsgaard, Jens C.; Stisen, Simon] Geol Survey Denmark & Greenland, Dept Hydrol, Copenhagen, Denmark. [Sudicky, Edward] Univ Waterloo, Dept Earth & Environm, Waterloo, ON, Canada. [Sudicky, Edward] Aquanty Inc, Waterloo, ON, Canada. RP Kollet, S (reprint author), Forschungszentrum Julich, Agrosphere Inst, Julich, Germany. EM s.kollet@fz-juelich.de FU German Research Foundation; Hydrologic Sciences Division, U.S. National Science Foundation [EAR 1126761]; Geoverbund ABC/J; Monalisa fund of the Province of Bolzano (Italy); [SFB/TR32] FX We gratefully acknowledge the financial support of the IH-MIP2 workshop in Bonn in June 2013 by the German Research Foundation and the Hydrologic Sciences Division, under grant EAR 1126761, U.S. National Science Foundation; the first hydrology workshop with cofunding from both institutions to our knowledge. Additional sponsorship by the SFB/TR32, the Geoverbund ABC/J, and the Monalisa fund of the Province of Bolzano (Italy) is also gratefully acknowledged. We wish to thank M. Dall'Amico for help in performing the GEOtop simulations and the three reviewers for their constructive comments and suggestions. The data used in the study can be obtained from the corresponding author. NR 57 TC 0 Z9 0 U1 7 U2 7 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 0043-1397 EI 1944-7973 J9 WATER RESOUR RES JI Water Resour. Res. PD JAN PY 2017 VL 53 IS 1 BP 867 EP 890 DI 10.1002/2016WR019191 PG 24 WC Environmental Sciences; Limnology; Water Resources SC Environmental Sciences & Ecology; Marine & Freshwater Biology; Water Resources GA EL9AJ UT WOS:000394911200051 ER PT J AU Huertas-Hernando, D Farahmand, H Holttinen, H Kiviluoma, J Rinne, E Soder, L Milligan, M Ibanez, E Martinez, SM Gomez-Lazaro, E Estanqueiro, A Rodrigues, L Carr, L van Roon, S Orths, AG Eriksen, PB Forcione, A Menemenlis, N AF Huertas-Hernando, Daniel Farahmand, Hossein Holttinen, Hannele Kiviluoma, Juha Rinne, Erkka Soder, Lennart Milligan, Michael Ibanez, Eduardo Martin Martinez, Sergio Gomez-Lazaro, Emilio Estanqueiro, Ana Rodrigues, Luis Carr, Luis van Roon, Serafin Orths, Antje Gesa Eriksen, Peter Borre Forcione, Alain Menemenlis, Nickie TI Hydro power flexibility for power systems with variable renewable energy sources: an IEA Task 25 collaboration SO WILEY INTERDISCIPLINARY REVIEWS-ENERGY AND ENVIRONMENT LA English DT Review ID PUMPED-STORAGE; WIND POWER; INTEGRATION; GENERATION; OPERATION; MODEL AB Hydro power is one of the most flexible sources of electricity production. Power systems with considerable amounts of flexible hydro power potentially offer easier integration of variable generation, e.g., wind and solar. However, there exist operational constraints to ensure mid-/long-term security of supply while keeping river flows and reservoirs levels within permitted limits. In order to properly assess the effective available hydro power flexibility and its value for storage, a detailed assessment of hydro power is essential. Due to the inherent uncertainty of the weather-dependent hydrological cycle, regulation constraints on the hydro system, and uncertainty of internal load as well as variable generation (wind and solar), this assessment is complex. Hence, it requires proper modeling of all the underlying interactions between hydro power and the power system, with a large share of other variable renewables. A summary of existing experience of wind integration in hydro-dominated power systems clearly points to strict simulation methodologies. Recommendations include requirements for techno-economic models to correctly assess strategies for hydro power and pumped storage dispatch. These models are based not only on seasonal water inflow variations but also on variable generation, and all these are in time horizons from very short term up to multiple years, depending on the studied system. Another important recommendation is to include a geographically detailed description of hydro power systems, rivers' flows, and reservoirs as well as grid topology and congestion. (C) 2016 John Wiley & Sons, Ltd C1 [Huertas-Hernando, Daniel] SINTEF, Dept Energy Syst, Trondheim, Norway. [Farahmand, Hossein] Norwegian Univ Sci & Technol NTNU, Dept Elect Power Engn, Trondheim, Norway. [Holttinen, Hannele; Kiviluoma, Juha; Rinne, Erkka] VTT Tech Res Ctr Finland, Dept Energy Syst, Espoo, Finland. [Soder, Lennart] KTH Univ, Dept Elect Engn, Stockholm, Sweden. [Milligan, Michael; Ibanez, Eduardo] Natl Renewable Energy Lab, Transmiss & Grid Integrat Grp, Natl Wind Technol Ctr, Golden, CO USA. [Martin Martinez, Sergio; Gomez-Lazaro, Emilio] Univ Castilla La Mancha, Dept Elect Engn Elect Automat & Commun, Albacete, Spain. [Estanqueiro, Ana; Rodrigues, Luis] Natl Lab Energy & Geol LNEG, Lisbon, Portugal. [Carr, Luis; van Roon, Serafin] Res Assoc Energy Econ FfE GmbH, Munich, Germany. [Orths, Antje Gesa; Eriksen, Peter Borre] Energinet Dk, Fredericia, Denmark. [Forcione, Alain; Menemenlis, Nickie] Hydro Quebec, Montreal, PQ, Canada. RP Huertas-Hernando, D (reprint author), SINTEF, Dept Energy Syst, Trondheim, Norway. EM Daniel.HuertasHernando@entsoe.eu NR 64 TC 1 Z9 1 U1 1 U2 1 PU WILEY PERIODICALS, INC PI SAN FRANCISCO PA ONE MONTGOMERY ST, SUITE 1200, SAN FRANCISCO, CA 94104 USA SN 2041-8396 EI 2041-840X J9 WIRES ENERGY ENVIRON JI Wiley Interdiscip. Rev. Energy Environ. PD JAN-FEB PY 2017 VL 6 IS 1 AR UNSP e220 DI 10.1002/wene.220 PG 20 WC Energy & Fuels SC Energy & Fuels GA EO7UZ UT WOS:000396896900004 ER PT J AU Milligan, M Frew, B Ibanez, E Kiviluoma, J Holttinen, H Soder, L AF Milligan, Michael Frew, Bethany Ibanez, Eduardo Kiviluoma, Juha Holttinen, Hannele Soder, Lennart TI Capacity value assessments of wind power SO WILEY INTERDISCIPLINARY REVIEWS-ENERGY AND ENVIRONMENT LA English DT Review ID LOAD-CARRYING CAPABILITY; GENERATION; SYSTEMS AB This article describes some of the recent research into the capacity value of wind power. With the worldwide increase in wind power during the past several years, there is increasing interest and significance regarding its capacity value because this has a direct influence on the amount of other (nonwind) capacity that is needed. We build on previous reviews from IEEE and IEA Wind Task 25a and examine recent work that evaluates the impact of multiple-year data sets and the impact of interconnected systems on resource adequacy. We also provide examples that explore the use of alternative reliability metrics for wind capacity value calculations. We show how multiple-year data sets significantly increase the robustness of results compared to single-year assessments. Assumptions regarding the transmission interconnections play a significant role. To date, results regarding which reliability metric to use for probabilistic capacity valuation show little sensitivity to the metric. (C) 2016 John Wiley & Sons, Ltd C1 [Milligan, Michael; Frew, Bethany] Natl Renewable Energy Lab, Golden, CO USA. [Ibanez, Eduardo] Gen Elect GE Energy Consulting, Schenectady, NY USA. [Kiviluoma, Juha; Holttinen, Hannele] VTT, Espoo, Finland. [Soder, Lennart] Royal Inst Technol, Stockholm, Sweden. RP Milligan, M (reprint author), Natl Renewable Energy Lab, Golden, CO USA. EM Michael.Milligan@nrel.gov FU U.S. Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory; U.S. Department of Energy Wind Program; U.S. Government FX This article is the result of an IEA Task 25 Collaboration. It builds on previous reviews from IEEE and IEA Wind Task 25. The National Renewable Energy Laboratory's contribution to this work was supported by the U.S. Department of Energy under Contract No. DE-AC36-08GO28308 with the National Renewable Energy Laboratory. Funding was provided by U.S. Department of Energy Wind 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 54 TC 1 Z9 1 U1 0 U2 0 PU WILEY PERIODICALS, INC PI SAN FRANCISCO PA ONE MONTGOMERY ST, SUITE 1200, SAN FRANCISCO, CA 94104 USA SN 2041-8396 EI 2041-840X J9 WIRES ENERGY ENVIRON JI Wiley Interdiscip. Rev. Energy Environ. PD JAN-FEB PY 2017 VL 6 IS 1 AR UNSP e226 DI 10.1002/wene.226 PG 15 WC Energy & Fuels SC Energy & Fuels GA EO7UZ UT WOS:000396896900006 ER PT J AU Yang, J Peng, J Li, M Nyberg, EA Pan, FS AF Yang, Jiang Peng, Jian Li, Min Nyberg, Eric A. Pan, Fu-Sheng TI Effects of Ca Addition on the Mechanical Properties and Corrosion Behavior of ZM21 Wrought Alloys SO ACTA METALLURGICA SINICA-ENGLISH LETTERS LA English DT Article DE Microstructure; Mechanical property; Corrosion resistance; Ca addition; Mg alloy ID AZ31 MAGNESIUM ALLOY; 3.5 WT.PERCENT NACL; MG-CA; HIGH-STRENGTH; ZN ALLOYS; CA/AL RATIO; MICROSTRUCTURE; PHASE; RESISTANCE; EXTRUSION AB The microstructures, mechanical properties, and corrosion resistance of ZM21 magnesium alloys with a wide range of calcium (Ca) addition (0.1-1.6 wt%) were investigated. Results showed that the mechanical properties and corrosion resistance were improved with Ca addition because of grain refinement and formation of Ca2Mg6Zn3. However, these properties were deteriorated when Ca contents reached 1.6 wt%. The optimal Ca content of alloys was 0.7 wt%; alloy with this Ca content showed good mechanical performance and corrosion resistance, having a strength of 260 MPa, an elongation of 21.5%, and an average weight loss of 0.77 mg/(cm(2) days). C1 [Yang, Jiang; Peng, Jian; Li, Min; Pan, Fu-Sheng] Chongqing Univ, Coll Mat Sci & Engn, State Key Lab Mech Transmiss, Chongqing 400044, Peoples R China. [Peng, Jian; Pan, Fu-Sheng] Chongqing Acad Sci & Technol, Chongqing 401123, Peoples R China. [Nyberg, Eric A.] Pacific Northwest Natl Lab, Richland, WA 99354 USA. RP Peng, J (reprint author), Chongqing Univ, Coll Mat Sci & Engn, State Key Lab Mech Transmiss, Chongqing 400044, Peoples R China.; Peng, J (reprint author), Chongqing Acad Sci & Technol, Chongqing 401123, Peoples R China. EM sallyyangj@163.com; jpeng@cqu.edu.cn; 20140902036@cqu.edu.cn; eric.nyberg@pnnl.gov; fspan@cqu.edu.cn FU National Natural Science Foundation of China [51474043]; Ministry of Education of China [NSRFDR 20130191110018]; Education Commission of Chongqing Municipality [KJZH14101] FX This work was supported by the National Natural Science Foundation of China (No. 51474043), the Ministry of Education of China (NSRFDR 20130191110018), and the Education Commission of Chongqing Municipality (KJZH14101). NR 58 TC 0 Z9 0 U1 0 U2 0 PU CHINESE ACAD SCIENCES, INST METAL RESEARCH PI SHENYANG PA 72 WENHUA RD, SHENYANG, 110016, PEOPLES R CHINA SN 1006-7191 EI 2194-1289 J9 ACTA METALL SIN-ENGL JI Acta Metall. Sin.-Engl. Lett. PD JAN PY 2017 VL 30 IS 1 BP 53 EP 65 DI 10.1007/s40195-016-0492-0 PG 13 WC Metallurgy & Metallurgical Engineering SC Metallurgy & Metallurgical Engineering GA EN3NP UT WOS:000395915500005 ER PT J AU Tremsin, AS Losko, AS Vogel, SC Byler, DD McClellan, KJ Bourke, MAM Vallerga, JV AF Tremsin, A. S. Losko, A. S. Vogel, S. C. Byler, D. D. McClellan, K. J. Bourke, M. A. M. Vallerga, J. V. TI Non-contact measurement of partial gas pressure and distribution of elemental composition using energy-resolved neutron imaging SO AIP ADVANCES LA English DT Article ID RESONANCE TRANSMISSION; SPECTROSCOPY; OPTIMIZATION; RADIOGRAPHY; TEMPERATURE; ABSORPTION; DETECTOR AB Neutron resonance absorption imaging is a non-destructive technique that can characterize the elemental composition of a sample by measuring nuclear resonances in the spectrum of a transmitted beam. Recent developments in pixelated time-of-flight imaging detectors coupled with pulsed neutron sources pose new opportunities for energy-resolved imaging. In this paper we demonstrate non-contact measurements of the partial pressure of xenon and krypton gases encapsulated in a steel pipe while simultaneously passing the neutron beam through high-Z materials. The configuration was chosen as a proof of principle demonstration of the potential to make non-destructive measurement of gas composition in nuclear fuel rods. The pressure measured from neutron transmission spectra (similar to 739 +/- 98 kPa and similar to 751 +/- 154 kPa for two Xe resonances) is in relatively good agreement with the pressure value of similar to 758 +/- 21 kPa measured by a pressure gauge. This type of imaging has been performed previously for solids with a spatial resolution of similar to 100 mu m. In the present study it is demonstrated that the high penetration capability of epithermal neutrons enables quantitative mapping of gases encapsulate within high-Z materials such as steel, tungsten, urania and others. This technique may be beneficial for the non-destructive testing of bulk composition of objects (such as spent nuclear fuel assemblies and others) containing various elements opaque to other more conventional imaging techniques. The ability to image the gaseous substances concealed within solid materials also allows non-destructive leak testing of various containers and ultimately measurement of gas partial pressures with sub-mm spatial resolution. (C) 2017 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license C1 [Tremsin, A. S.; Vallerga, J. V.] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Losko, A. S.; Vogel, S. C.; Byler, D. D.; McClellan, K. J.; Bourke, M. A. M.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Tremsin, AS (reprint author), Univ Calif Berkeley, Berkeley, CA 94720 USA. EM ast@ssl.berkeley.edu OI Vogel, Sven C./0000-0003-2049-0361 FU U.S. Department of Energy under STTR [DE-FG02-07ER86322, DE-FG02-08ER86353, DE-SC0009657] FX We would like to acknowledge the generous donation of Vertex 5 and 6 FPGAs and VIVADO Design Suite by Xilinx Inc. of San Jose, California through the Xilinx University Program. The help of Dr. Luke Daemen with gas samples preparation is greatly appreciated. The detector used in these experiments was developed in collaboration between UC Berkeley and Nova Scientific, and the Timepix readout developed within the Medipix collaboration. The authors are thankful to Czech Technical University in Prague for the Pixelman data acquisition software[ D. Turecek, T. Holy, J. Jakubek, S. Pospisil, Z. Vykydal, " Pixelman: a multi-platform data acquisition and processing software package for Medipix2, Timepix and Medipix3 detectors", J. Instrumentation 6, 1-6 (2011)] and Advacam, Inc. for the help with the Timepix detector and data acquisition. This work was supported in part by the U.S. Department of Energy under STTR Grants No. DE-FG02-07ER86322, DE-FG02-08ER86353 and DE-SC0009657. NR 33 TC 0 Z9 0 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 2158-3226 J9 AIP ADV JI AIP Adv. PD JAN PY 2017 VL 7 IS 1 AR 015315 DI 10.1063/1.4975632 PG 14 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Science & Technology - Other Topics; Materials Science; Physics GA EN1SI UT WOS:000395789900085 ER PT J AU Zarkadoula, E Jin, K Zhang, YW Weber, WJ AF Zarkadoula, Eva Jin, Ke Zhang, Yanwen Weber, William J. TI Synergistic effects of nuclear and electronic energy loss in KTaO3 under ion irradiation SO AIP ADVANCES LA English DT Article ID HEAVY-ION; THERMAL-CONDUCTIVITY; TRACK FORMATION AB We use the inelastic thermal spike model for insulators and molecular dynamic simulations to investigate the effects of pre-existing damage on the energy dissipation and structural alterations in KTaO3 under irradiation with 21 MeV Ni ions. Our results reveal a synergy between the pre-existing defects and the electronic energy loss, indicating that the defects play an important role on the energy deposition in the system. Our findings highlight the need for better understanding on the role of defects in electronic energy dissipation and the coupling of the electronic and atomic subsystems. (C) 2017 Author(s). C1 [Zarkadoula, Eva; Jin, Ke; Zhang, Yanwen; Weber, William J.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Weber, William J.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. RP Zarkadoula, E (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM zarkadoulae@ornl.gov OI Weber, William/0000-0002-9017-7365 FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; Office of Science, US Department of Energy [DEAC02-05CH11231]; U.S. Department of Energy [DE-AC0500OR22725] FX This work was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. This research used resources of the National Energy Research Scientific Computing Center, supported by the Office of Science, US Department of Energy under Contract No. DEAC02-05CH11231.; This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC0500OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan(http://energy.gov/downloads/ doe-public-access-plan). NR 24 TC 1 Z9 1 U1 0 U2 0 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 2158-3226 J9 AIP ADV JI AIP Adv. PD JAN PY 2017 VL 7 IS 1 AR 015016 DI 10.1063/1.4973938 PG 6 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Science & Technology - Other Topics; Materials Science; Physics GA EN1SI UT WOS:000395789900016 ER PT J AU Carrieri, D Lombardi, T Paddock, T Cano, M Goodney, GA Nag, A Old, W Maness, PC Seibert, M Ghirardi, M Yu, JP AF Carrieri, Damian Lombardi, Thomas Paddock, Troy Cano, Melissa Goodney, Gabriel A. Nag, Ambarish Old, William Maness, Pin-Ching Seibert, Michael Ghirardi, Maria Yu, Jianping TI Transcriptome and proteome analysis of nitrogen starvation responses in Synechocystis 6803 Delta glgC, a mutant incapable of glycogen storage SO ALGAL RESEARCH-BIOMASS BIOFUELS AND BIOPRODUCTS LA English DT Article ID SP STRAIN PCC-6803; CENTRAL METABOLISM; HYDROGEN-PEROXIDE; GENE-EXPRESSION; ORGANIC-ACIDS; CYANOBACTERIUM; GLUCOSE; HIK31; 2-OXOGLUTARATE; IDENTIFICATION AB Molecular mechanisms that regulate carbon flux are poorly understood in algae. The Delta glgC mutant of the cyanobacterium Synechocystis sp. PCC 6803 is incapable of glycogen storage and displays an array of physiological responses under nitrogen starvation that are different from wild-type (WT). These include non-bleaching phenotype and the redirection of photosynthetically fixed carbon towards excreted organic acids (overflow metabolism) without biomass growth. To understand the role of gene/protein expression in these responses, we followed the time course of transcripts by genome-scale microarrays and proteins by shotgun proteomics in Delta glgC and WT cells upon nitrogen starvation. Compared to WT, the degradation of phycobilisome rod proteins was delayed and attenuated in the mutant, and the core proteins were less degraded; both contributed to the non-bleaching appearance despite the induction of nblA genes, suggesting the presence of a break in regulation of the phycobilisome degradation pathway downstream of nblA induction. The mutant displayed NtcA-mediated transcriptional response to nitrogen starvation, indicating that it is able to sense nitrogen status. Furthermore, some responses to nitrogen starvation appear to be stronger in the mutant, as shown by the increases in transcripts for the transcriptional regulator, rre37, which regulates central carbon metabolism. Accordingly, multiple proteins involved in photosynthesis, central carbon metabolism, and carbon storage and utilization showed lower abundance in the mutant. These results indicate that the transition in the central carbon metabolism from growth to overflow metabolism in Delta glgC does not require increases in expression of the overflow pathway enzymes; the transition and non-bleaching phenotype are likely regulated instead at the metabolite level. (C) 2016 Elsevier B.V. All rights reserved. C1 [Carrieri, Damian; Paddock, Troy; Cano, Melissa; Maness, Pin-Ching; Seibert, Michael; Ghirardi, Maria; Yu, Jianping] Natl Renewable Energy Lab, Biosci Ctr, Golden, CO 80401 USA. [Lombardi, Thomas; Goodney, Gabriel A.] Washington & Jefferson Coll, Washington, PA USA. [Nag, Ambarish] Natl Renewable Energy Lab, Computat Sci Ctr, Golden, CO USA. [Old, William] Univ Colorado, Dept Mol Cellular & Dev Biol, Boulder, CO 80309 USA. [Carrieri, Damian; Paddock, Troy] Matrix Genet LLC, Seattle, WA 98102 USA. RP Yu, JP (reprint author), Natl Renewable Energy Lab, Biosci Ctr, Golden, CO 80401 USA. EM Jianping.Yu@nrel.gov FU DOE Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office [DE-AC36-08-GO28308]; RASEI Seed Grant; U.S. Department of Energy (DOE), Office of Science Basic Energy Sciences through FWP ERWER0A FX Project planning, sample preparation, physiological characterization, and acquisition of transcriptomic and proteomic data were supported by National Renewable Energy Laboratory LDRD program (MS, JY, PCM, DC, TP, AN). In-depth data analyses and preparation of the manuscript was supported by the U.S. Department of Energy (DOE), Office of Science Basic Energy Sciences through FWP ERWER0A (MG, DC, TP, MC, JY). This work was also supported in part by DOE Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office under Contract DE-AC36-08-GO28308 (PCM), and by a RASEI Seed Grant for proteome analysis (MS, WO). The authors wish to thank Chris Chang, Patrick H Bradley, Shihui Yang, and Carrie Eckert for discussions, comments on the manuscript, and technical assistance. 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 40 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2211-9264 J9 ALGAL RES JI Algal Res. PD JAN PY 2017 VL 21 BP 64 EP 75 DI 10.1016/j.algal.2016.11.003 PG 12 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA EO0CI UT WOS:000396365500009 ER PT J AU Huesemann, M Dale, T Chavis, A Crowe, B Twary, S Barry, A Valentine, D Yoshida, R Wigmosta, M Cullinan, V AF Huesemann, M. Dale, T. Chavis, A. Crowe, B. Twary, S. Barry, A. Valentine, D. Yoshida, R. Wigmosta, M. Cullinan, V. TI Simulation of outdoor pond cultures using indoor LED-lighted and temperature-controlled raceway ponds and Phenometrics photobioreactors SO ALGAL RESEARCH-BIOMASS BIOFUELS AND BIOPRODUCTS LA English DT Article DE Phenometrics photobioreactors; ePBR; climate-simulation raceway ponds; Chlorella sorokiniana; Picochlorum soloecismus; flow cytometry ID ALGAL REACTOR HISTAR; FLASHING LIGHT; GROWTH-RATE; PRODUCTIVITY; CHLORELLA; DYNAMICS; BIOMASS; MODEL AB Two innovative culturing systems, the LED-lighted and temperature-controlled 800 liter indoor raceways at Pacific Northwest National Laboratory (PNNL) and the Phenometrics environmental Photobioreactors T (TM) (ePBRs) were evaluated in terms of their ability to accurately simulate the microalgae growth performance of outdoor cultures subjected to fluctuating sunlight and water temperature conditions. When repeating a 60-day outdoor pond culture experiment (batch and semi-continuous at two dilution rates) conducted in Arizona with the freshwater strain Chlorella sorokiniana DOE 1412 in these two indoor simulators, it was found that ash-free dry weight based biomass growth and productivity in the PNNL climate-simulation ponds was comparatively slightly higher (8-13%) but significantly lower (44%) in the ePBRs. The difference in biomass productivities between the indoor and outdoor ponds was not statistically significant. When the marine Picochlorum soloecismus was cultured in five replicate ePBRs at Los Alamos National Laboratory (LANL) and in duplicate indoor climate-simulation ponds at PNNL, using the same inoculum, medium, culture depth, and light and temperature scripts, the optical density based biomass productivity and the rate of increase in cell counts in the ePBRs was about 35% and 66%, respectively, lower compared than in the indoor ponds. Potential reasons for the divergence in growth performance in these pond simulators, relative to outdoor raceways, are discussed. In conclusion, the PNNL climate-simulation ponds provide reasonably reliable biomass productivity estimates for microalgae strains cultured in outdoor raceways under different climatic conditions. (C) 2016 The Authors. Published by Elsevier B. V. C1 [Huesemann, M.; Chavis, A.; Crowe, B.; Valentine, D.; Cullinan, V.] Pacific Northwest Natl Lab, Marine Sci Lab, Sequim, WA 98382 USA. [Dale, T.; Twary, S.; Barry, A.; Yoshida, R.] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87545 USA. [Wigmosta, M.] Pacific Northwest Natl Lab, Hydrol Grp, Richland, WA 99352 USA. RP Huesemann, M (reprint author), Pacific Northwest Natl Lab, Marine Sci Lab, Sequim, WA 98382 USA. EM michael.huesemann@pnnl.gov FU US Department of Energy [DE-EE0003046]; Annual Operating Plan projects at PNNL provided by the U.S. Department of Energy Bioenergy Technology Office; Annual Operating Plan projects at LANL provided by the U.S. Department of Energy Bioenergy Technology Office FX The authors would like to acknowledge funding of this work by the US Department of Energy under contract DE-EE0003046 awarded to the National Alliance for Advanced Biofuels and Bioproducts. Additional funding for Annual Operating Plan projects at PNNL and LANL was provided by the U.S. Department of Energy Bioenergy Technology Office. NR 32 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2211-9264 J9 ALGAL RES JI Algal Res. PD JAN PY 2017 VL 21 BP 178 EP 190 DI 10.1016/j.algal.2016.11.016 PG 13 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA EO0CI UT WOS:000396365500021 ER PT J AU Rhodes, M Guang, Z Trebino, R AF Rhodes, Michelle Guang, Zhe Trebino, Rick TI Unstable and Multiple Pulsing Can Be Invisible to Ultrashort Pulse Measurement Techniques SO APPLIED SCIENCES-BASEL LA English DT Article DE ultrafast optics; ultrashort pulse measurement ID TI-SAPPHIRE LASER; COHERENT ARTIFACT; INTERFEROMETRY; MICROSCOPY; OPERATION AB Multiple pulsing occurs in most ultrashort-pulse laser systems when pumped at excessively high powers, and small fluctuations in pump power in certain regimes can cause unusual variations in the temporal separations of sub-pulses. Unfortunately, the ability of modern intensity-and-phase pulse measurement techniques to measure such unstable multi-pulsing has not been studied. Here we report calculations and simulations finding that allowing variations in just the relative phase of a satellite pulse causes the second pulse to completely disappear from a spectral interferometry for direct electric field reconstruction (SPIDER) measurement. We find that, although neither frequency-resolved optical gating (FROG) nor autocorrelation can determine the precise properties of satellite pulses due to the presence of instability, they always succeed in, at least, seeing the satellite pulses. Also, additional post-processing of the measured FROG trace can determine the correct approximate relative height of the satellite pulse and definitively indicate the presence of unstable multiple-pulsing. C1 [Rhodes, Michelle; Guang, Zhe; Trebino, Rick] Georgia Inst Technol, Sch Phys, 837 State St, Atlanta, GA 30332 USA. [Rhodes, Michelle] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. RP Rhodes, M (reprint author), Georgia Inst Technol, Sch Phys, 837 State St, Atlanta, GA 30332 USA.; Rhodes, M (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM mrhodes3@gatech.edu; zguang3@gatech.edu; rick.trebino@physics.gatech.edu OI Rhodes, Michelle/0000-0003-3810-3737 FU US National Science Foundation [ECCS-1307817, ECCS-1609808]; Georgia Research Alliance; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX Some of the results in this manuscript have been published in the SPIE Proceedings 9732, and text and figures from that article have been reproduced herein. Financial support is from the US National Science Foundation Grants #ECCS-1307817 and #ECCS-1609808 and the Georgia Research Alliance. This work was performed in part under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 19 TC 0 Z9 0 U1 1 U2 1 PU MDPI AG PI BASEL PA ST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLAND SN 2076-3417 J9 APPL SCI-BASEL JI Appl. Sci.-Basel PD JAN PY 2017 VL 7 IS 1 AR 40 DI 10.3390/app7010040 PG 14 WC Chemistry, Multidisciplinary; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Materials Science; Physics GA EM7IY UT WOS:000395485900040 ER PT J AU He, YC Li, XL Xue, XY Swita, MS Schmidt, AJ Yang, B AF He, Yucai Li, Xiaolu Xue, Xiaoyun Swita, Marie S. Schmidt, Andrew J. Yang, Bin TI Biological conversion of the aqueous wastes from hydrothermal liquefaction of algae and pine wood by Rhodococci SO BIORESOURCE TECHNOLOGY LA English DT Article DE Hydrothermal liquefaction aqueous waste; Lipid; Bioconversion; Coculture; Oleaginous Rhodococci ID WATER BIPHASIC SYSTEM; LIPID PRODUCTION; SP CCZU10-1; DEGRADATION; OPACUS; LIGNIN; BIODEGRADATION; BACTERIA; BIOMASS; REACTOR AB In this study, R. opacus PD630, R. jostii RHA1, R. jostii RHA1 VanA , and their co-culture were employed to convert hydrothermal liquefaction aqueous waste (HTLAW) into lipids. After 11 days, the COD reduction of algal-HTLAW reached 93.4% and 92.7% by R. jostii RHA1 and its mutant VanA , respectively. Woody-HTLAW promoted lipid accumulation of 0.43 g lipid/g cell dry weight in R. opacus PD630 cells. Additionally, the total number of chemicals in HTLAW decreased by over 1/3 after 7 days of coculture, and 0.10 g/L and 0.46 g/L lipids were incrementally accumulated in the cellular mass during the fermentation of wood-and algal-HTLAW, respectively. The GC-MS data supported that different metabolism pathways were followed when these Rhodococci strains degraded algae-and woody-HTLAW. These results indicated promising potential of bioconversion of under-utilized carbon and toxic compounds in HTLAW into useful products by selected Rhodococci. (C) 2016 Elsevier Ltd. All rights reserved. C1 [He, Yucai; Li, Xiaolu; Xue, Xiaoyun; Yang, Bin] Washington State Univ, Bioprod Sci & Engn Lab, Richland, WA 99354 USA. [He, Yucai; Li, Xiaolu; Xue, Xiaoyun; Yang, Bin] Washington State Univ, Dept Biol Syst Engn, Richland, WA 99354 USA. [Swita, Marie S.; Schmidt, Andrew J.] Pacific Northwest Natl Lab, Energy & Efficiency Div, Richland, WA 99354 USA. [Swita, Marie S.; Schmidt, Andrew J.] Pacific Northwest Natl Lab, Bioprod Sci & Engn Lab, Richland, WA 99354 USA. RP Yang, B (reprint author), Washington State Univ, Bioprod Sci & Engn Lab, Richland, WA 99354 USA.; Yang, B (reprint author), Washington State Univ, Dept Biol Syst Engn, Richland, WA 99354 USA. EM binyang@tricity.wsu.edu OI yang, bin/0000-0003-1686-8800 FU U.S. Department of Energy (DOE) [DE-EE0006112]; China Jiangsu Government Scholarship for Overseas Studies; Department of Energy's Office of Biological and Environmental Research (BER) FX This work was supported by the U.S. Department of Energy (DOE) Award #DE-EE0006112. Dr. YC He was partially supported by the China Jiangsu Government Scholarship for Overseas Studies. This work was performed in part at the Pacific Northwest National Laboratory and the Bioproducts, Science & Engineering Laboratory and Department of Biological Systems Engineering at Washington State University. 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 thank Mrs. Christopher Smith, Peiyu Leu, and Dr. Hasan Bugra Coban for technical support and insightful discussions. NR 34 TC 1 Z9 1 U1 3 U2 3 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0960-8524 EI 1873-2976 J9 BIORESOURCE TECHNOL JI Bioresour. Technol. PD JAN PY 2017 VL 224 BP 457 EP 464 DI 10.1016/j.biortech.2016.10.059 PG 8 WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA EN0HW UT WOS:000395691900055 PM 27806887 ER PT J AU Hashmi, M Sun, QN Tao, JM Wells, T Shah, AA Labbe, N Ragauskas, AJ AF Hashmi, Muzna Sun, Qining Tao, Jingming Wells, Tyrone, Jr. Shah, Aamer Ali Labbe, Nicole Ragauskas, Arthur J. TI Comparison of autohydrolysis and ionic liquid 1-butyl-3methylimidazolium acetate pretreatment to enhance enzymatic hydrolysis of sugarcane bagasse SO BIORESOURCE TECHNOLOGY LA English DT Article DE Sugarcane bagasse; Autohydrolysis; Ionic liquid; Hydrolysability ID HOT-WATER PRETREATMENT; ENERGY CANE BAGASSE; CELLULOSE ULTRASTRUCTURE; FERMENTABLE SUGARS; ETHANOL-PRODUCTION; ACID PRETREATMENT; STEAM EXPLOSION; DILUTE-ACID; SACCHARIFICATION; DELIGNIFICATION AB The aim of this work was to evaluate the efficiency of an ionic liquid (IL) 1-butyl-3-methylimidazolium acetate ([C(4)mim][OAc]) pretreatment (110 degrees C for 30 min) in comparison to high severity autohydrolysis pretreatment in terms of delignification, cellulose crystallinity and enzymatic digestibility. The increase in severity of autohydrolysis pretreatment had positive effect on glucan digestibility, but was limited by the crystallinity of cellulose. [C(4)mim][OAc] pretreated sugarcane bagasse exhibited a substantial decrease in lignin content, reduced cellulose crystallinity, and enhanced glucan and xylan digestibility. Glucan and xylan digestibility was determined as 97.4% and 98.6% from [C(4)mim][OAc] pretreated bagasse, and 62.1% and 57.5% from the bagasse autohydrolyzed at 205 degrees C for 6 min, respectively. The results indicated the improved digestibility and hydrolysis rates after [C(4)mim][OAc] pretreatment when compared against a comparable autohydrolyzed biomass. (C) 2016 Elsevier Ltd. All rights reserved. C1 [Hashmi, Muzna; Sun, Qining; Wells, Tyrone, Jr.; Ragauskas, Arthur J.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [Hashmi, Muzna; Sun, Qining; Wells, Tyrone, Jr.; Labbe, Nicole; Ragauskas, Arthur J.] Univ Tennessee, Dept Forestry, Dept Wildlife & Fisheries, Knoxville, TN 37996 USA. [Tao, Jingming; Labbe, Nicole; Ragauskas, Arthur J.] Univ Tennessee, Ctr Renewable Carbon, Knoxville, TN USA. [Hashmi, Muzna; Shah, Aamer Ali] Quaid I Azam Univ, Fac Biol Sci, Dept Microbiol, Islamabad, Pakistan. [Ragauskas, Arthur J.] Oak Ridge Natl Lab, Joint Inst Biol Sci, Biosci Div, Oak Ridge, TN 37831 USA. [Ragauskas, Arthur J.] Univ Tennessee, 323-B Dougherty Engn Bldg,1512 Middle Dr, Knoxville, TN 37996 USA. RP Ragauskas, AJ (reprint author), Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA.; Ragauskas, AJ (reprint author), Univ Tennessee, 323-B Dougherty Engn Bldg,1512 Middle Dr, Knoxville, TN 37996 USA. EM aragausk@utk.edu FU Higher Education Commission of Pakistan FX The researchers wish to thank Higher Education Commission of Pakistan for research support for MH. NR 45 TC 0 Z9 0 U1 5 U2 5 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0960-8524 EI 1873-2976 J9 BIORESOURCE TECHNOL JI Bioresour. Technol. PD JAN PY 2017 VL 224 BP 714 EP 720 DI 10.1016/j.biortech.2016.10.089 PG 7 WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA EN0HW UT WOS:000395691900086 PM 27864135 ER PT J AU Lee, S Lee, S Kumbhalkar, MD Wiaderek, KM Dumesic, J Winans, RE AF Lee, Sungwon Lee, Sungsik Kumbhalkar, Mrunmayi D. Wiaderek, Kamila M. Dumesic, James Winans, Randall E. TI Effect of Particle Size upon Pt/SiO2 Catalytic Cracking of n-Dodecane under Supercritical Conditions: In situ SAXS and XANES Studies SO CHEMCATCHEM LA English DT Article ID HYDROCARBON FUELS; PT/KL CATALYSTS; HZSM-5; NANOPARTICLES; DEPOSITION; MORPHOLOGY; ALUMINA; HEXANE; GEL AB The endothermic cracking and dehydrogenation of n-dodecane is investigated over well-defined nanometer size platinum catalysts supported on SiO2 to study the particle size effects in the catalytic cracking reaction, with simultaneous in situ monitoring of the particle size and oxidation state of the working catalysts by in situ SAXS (small angle X-ray scattering) and XAS (X-ray absorption spectroscopy). The selectivity toward olefins products was found dominant in the 1 nm size platinum catalysts, whereas paraffins are dominant in the 2 nm catalysts. This reveals a strong correlation between catalytic performance and catalyst size as well as the stability of the nanoparticles in supercritical condition of n-dodecane. The presented results suggest that controlling the size and geometric structure of platinum nanocatalysts could lead to a fundamentally new level of understanding of nanoscale materials by monitoring the catalysts in realistic reaction conditions. C1 [Lee, Sungwon; Lee, Sungsik; Wiaderek, Kamila M.; Winans, Randall E.] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. [Kumbhalkar, Mrunmayi D.; Dumesic, James] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA. RP Winans, RE (reprint author), Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM rewinans@anl.gov FU Air Force Office of Scientific Research through Basic Research Initiative [AFOSR FA9550-12-1-0400]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX This work was supported by Air Force Office of Scientific Research through Basic Research Initiative grant AFOSR FA9550-12-1-0400. This research used resources of the Advanced Photon Source (APS) and the Center for Nanoscale Materials (CNM), U. S. Department of Energy (DOE) Office of Science User Facilities operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. NR 22 TC 0 Z9 0 U1 2 U2 2 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1867-3880 EI 1867-3899 J9 CHEMCATCHEM JI ChemCatChem PD JAN PY 2017 VL 9 IS 1 BP 99 EP 102 DI 10.1002/cctc.201600829 PG 4 WC Chemistry, Physical SC Chemistry GA EN1UZ UT WOS:000395797000015 ER PT J AU Foraita, S Liu, Y Haller, GL Barath, E Zhao, C Lercher, JA AF Foraita, Sebastian Liu, Yue Haller, Gary L. Barath, Eszter Zhao, Chen Lercher, Johannes A. TI Controlling Hydrodeoxygenation of Stearic Acid to n-Heptadecane and n-Octadecane by Adjusting the Chemical Properties of Ni/SiO2-ZrO2 Catalyst SO CHEMCATCHEM LA English DT Article DE acidity; fatty acids; hydrogenation; nickel; zeolite analogues ID SURFACE-ACIDITY; METAL-OXIDES; ZIRCONIA MORPHOLOGY; METHANOL SYNTHESIS; TITANIA-SILICA; MICROALGAE OIL; BINARY OXIDES; MIXED OXIDES; DEOXYGENATION; SITES AB A series of SiO2-ZrO2 mixed oxides with varying SiO2 concentrations were hydrothermally synthesized and used as support for Ni in the hydrodeoxygenation of stearic acid. ZrO2 provides a relatively low surface area and only Lewis acid sites, and Ni supported on ZrO2 produces n-heptadecane from stearic acid through hydrogenation and decarbonylation. The SiO2-ZrO2 mixed oxides have a higher specific surface area than ZrO2 as well as an unprecedented spherical and nanolayered morphology. Bronsted acid sites were created by the incorporation of SiO2 into ZrO2, promoting the hydrodeoxygenation activity of Ni and specifically opening a new reaction route to n-octadecane through the dehydration of 1-octadecanol intermediate into 1-octadecene with subsequent hydrogenation. C1 [Foraita, Sebastian; Liu, Yue; Haller, Gary L.; Barath, Eszter; Zhao, Chen; Lercher, Johannes A.] Tech Univ Munich, Dept Chem, Lichtenbergstr 4, D-85747 Garching, Germany. [Foraita, Sebastian; Liu, Yue; Haller, Gary L.; Barath, Eszter; Zhao, Chen; Lercher, Johannes A.] Tech Univ Munich, Catalysis Res Ctr, Lichtenbergstr 4, D-85747 Garching, Germany. [Lercher, Johannes A.] Pacific Northwest Natl Lab, Inst Integrated Catalysis, 902 Battelle Blvd, Richland, WA 99352 USA. [Zhao, Chen] East China Normal Univ, Dept Chem, Shanghai Key Lab Green Chem & Chem Proc, North Zhongshan Rd 3663, Shanghai 200062, Peoples R China. RP Barath, E; Lercher, JA (reprint author), Tech Univ Munich, Dept Chem, Lichtenbergstr 4, D-85747 Garching, Germany.; Barath, E; Lercher, JA (reprint author), Tech Univ Munich, Catalysis Res Ctr, Lichtenbergstr 4, D-85747 Garching, Germany.; Lercher, JA (reprint author), Pacific Northwest Natl Lab, Inst Integrated Catalysis, 902 Battelle Blvd, Richland, WA 99352 USA. EM eszter.barath@tum.de; johannes.lercher@ch.tum.de FU AlgenFlugKraft (FKZ LaBay74) project by Bavarian Ministry of Economic Affairs and Media, Energy and Technology ("Bayerisches Staatsministerium fur Wirtschaft und Medien, Energie und Technologie"); Bavarian State Ministry of Education, Science and the Arts ("Bayerisches Staatsministerium fur Bildung und Kultus, Wissenschaft und Kunst") FX Financial support in the framework of AlgenFlugKraft (FKZ LaBay74) project, supported by Bavarian Ministry of Economic Affairs and Media, Energy and Technology ("Bayerisches Staatsministerium fur Wirtschaft und Medien, Energie und Technologie") and Bavarian State Ministry of Education, Science and the Arts ("Bayerisches Staatsministerium fur Bildung und Kultus, Wissenschaft und Kunst") is highly appreciated. We thank Franz-Xaver Hecht for N2 sorption and H2 chemisorption, Martin Neukamm for AAS measurements, Tommy Hofmann, Thomas Gronauer, and Julia Tseglakova for the catalyst synthesis. The fruitful discussions with Dipl.-Min. Katia Rodewald, Dr. Gabriele Raudaschl-Sieber and Dr.-Ing. Christian A. Gartner are highly appreciated. J.A.L. acknowledges support for his contribution by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences&Biosciences for exploring alternative oxidic supports for deoxygenation reactions. NR 60 TC 0 Z9 0 U1 7 U2 7 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1867-3880 EI 1867-3899 J9 CHEMCATCHEM JI ChemCatChem PD JAN PY 2017 VL 9 IS 1 BP 195 EP 203 DI 10.1002/cctc.201601162 PG 9 WC Chemistry, Physical SC Chemistry GA EN1UZ UT WOS:000395797000029 ER PT J AU Kuttiyiel, KA Sasaki, K Park, GG Vukmirovic, MB Wu, LJ Zhu, YM Chen, JGG Adzic, RR AF Kuttiyiel, Kurian A. Sasaki, Kotaro Park, Gu-Gon Vukmirovic, Miomir B. Wu, Lijun Zhu, Yimei Chen, Jingguang G. Adzic, Radoslav R. TI Janus structured Pt-FeNC nanoparticles as a catalyst for the oxygen reduction reaction SO CHEMICAL COMMUNICATIONS LA English DT Article ID PEM FUEL-CELLS; ELECTROCATALYTIC PROPERTIES; IRON; IDENTIFICATION; NANOCRYSTALS; PERFORMANCE; PARAMETERS; STABILITY; SURFACES; DENSITY AB We present a new Janus structured catalyst consisting of Pt nano-particles on Fe-N-C nanoparticles encapsulated by graphene layers for the ORR. The ORR activity of the catalyst increases under potential cycling as the unique Janus nanostructure is further bonded due to a synergetic effect. The present study describes an important advanced approach for the future design of efficient, stable, and low-cost Pt-based electrocatalytic systems. C1 [Kuttiyiel, Kurian A.; Sasaki, Kotaro; Park, Gu-Gon; Vukmirovic, Miomir B.; Chen, Jingguang G.; Adzic, Radoslav R.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. [Kuttiyiel, Kurian A.; Chen, Jingguang G.] Columbia Univ, Dept Chem Engn, New York, NY 10027 USA. [Park, Gu-Gon] Korea Inst Energy Res, Fuel Cell Lab, Daejeon 305343, South Korea. [Wu, Lijun; Zhu, Yimei] Brookhaven Natl Lab, Dept Condensed Matter Phys & Mat Sci, Upton, NY 11973 USA. RP Adzic, RR (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. EM adzic@bnl.gov FU U.S. Department of Energy [DE-SC0012704, DE-FG02-13ER16381]; International Collaborative Energy Technology R& D Program of the Korea Institute of Energy Technology Evaluation and Planning (KETEP); Ministry of Trade, Industry & Energy, Republic of Korea [20158520030830] FX This manuscript has been authored by employees/guest of Brookhaven Science Associates, LLC under Contract No. DE-SC0012704 with the U. S. Department of Energy. The publisher by accepting the manuscript 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. This work was supported by the International Collaborative Energy Technology R& D 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. 20158520030830). Authors from Columbia University acknowledge the U.S. Department of Energy (DE-FG02-13ER16381) for the support. NR 26 TC 0 Z9 0 U1 15 U2 15 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2017 VL 53 IS 10 BP 1660 EP 1663 DI 10.1039/c6cc08709d PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EM6SC UT WOS:000395441400022 PM 28098274 ER PT J AU Yang, MX Hood, ZD Yang, X Chi, MF Xia, YN AF Yang, Miaoxin Hood, Zachary D. Yang, Xuan Chi, Miaofang Xia, Younan TI Facile synthesis of Ag@Au core-sheath nanowires with greatly improved stability against oxidation SO CHEMICAL COMMUNICATIONS LA English DT Article ID SILVER NANOPARTICLES; TRANSPARENT ELECTRODES; GALVANIC REPLACEMENT; FILMS; CONDUCTORS AB We report a facile synthesis of Ag@Au core-sheath nanowires through the conformal deposition of Au atoms onto the surface of pre-synthesized Ag nanowires. The resulting Ag@Au nanowires showed morphology and optical properties almost identical to the pristine Ag nanowires, but with greatly improved stability under different corrosive environments. C1 [Yang, Miaoxin; Hood, Zachary D.; Xia, Younan] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA. [Hood, Zachary D.; Chi, Miaofang] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Yang, Xuan; Xia, Younan] Georgia Inst Technol, Wallace H Coulter Dept Biomed Engn, Atlanta, GA 30332 USA. [Yang, Xuan; Xia, Younan] Emory Univ, Atlanta, GA 30332 USA. RP Xia, YN (reprint author), Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA.; Xia, YN (reprint author), Georgia Inst Technol, Wallace H Coulter Dept Biomed Engn, Atlanta, GA 30332 USA.; Xia, YN (reprint author), Emory Univ, Atlanta, GA 30332 USA. EM younan.xia@bme.gatech.edu FU Georgia Tech; National Science Foundation [DGE-1148903] FX This work was supported by startup funds from Georgia Tech. The EM analysis was completed at the Centre for Nano-phase Materials Sciences, which is a DOE Office of Science User Facility. ZDH gratefully acknowledges a Graduate Research Fellowship award from the National Science Foundation (DGE-1148903). NR 24 TC 0 Z9 0 U1 5 U2 5 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2017 VL 53 IS 12 BP 1965 EP 1968 DI 10.1039/c6cc09878a PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EM9IF UT WOS:000395624400008 PM 28119979 ER PT J AU El Idrissi, M Teat, SJ Corvini, PFX Paterson, MJ Dalgarno, SJ Shahgaldian, P AF El Idrissi, Mohamed Teat, Simon J. Corvini, Philippe F. -X. Paterson, Martin J. Dalgarno, Scott J. Shahgaldian, Patrick TI Template-free hierarchical self-assembly of a pyrene derivative into supramolecular nanorods SO CHEMICAL COMMUNICATIONS LA English DT Article ID TRANSFORMATION; NANOSTRUCTURES; NANOTUBES; OLIGOMERS AB The accurate molecular design of organic building blocks is of great importance for the creation of large supramolecular entities with precise dimensional organisation. Herein we report on the design of a new pyrene derivative that yields, through a hierarchical self-assembly process and in the absence of template, stable and well defined nanorods. X-ray diffraction studies allowed elucidation of the three dimensional packing of this pyrene derivative within the self-assembled nanorods. C1 [El Idrissi, Mohamed; Corvini, Philippe F. -X.; Shahgaldian, Patrick] Univ Appl Sci & Arts Northwestern Switzerland, Sch Life Sci, Grundenstr 40, CH-4132 Muttenz, Switzerland. [Teat, Simon J.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Paterson, Martin J.; Dalgarno, Scott J.] Heriot Watt Univ, Inst Chem Sci, Edinburgh EH14 4AS, Midlothian, Scotland. RP Shahgaldian, P (reprint author), Univ Appl Sci & Arts Northwestern Switzerland, Sch Life Sci, Grundenstr 40, CH-4132 Muttenz, Switzerland.; Dalgarno, SJ (reprint author), Heriot Watt Univ, Inst Chem Sci, Edinburgh EH14 4AS, Midlothian, Scotland. EM S.J.Dalgarno@hw.ac.uk; patrick.shahgaldian@fhnw.ch FU Office of Science, Office of Basic Energy Sciences, of the US Department of Energy [DE-AC02-05CH11231] FX The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under contract No. DE-AC02-05CH11231. NR 27 TC 0 Z9 0 U1 2 U2 2 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2017 VL 53 IS 12 BP 1973 EP 1976 DI 10.1039/c6cc09731f PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EM9IF UT WOS:000395624400010 PM 28119975 ER PT J AU Moonshiram, D Picon, A Vazquez-Mayagoitia, A Zhang, XY Tu, MF Garrido-Barros, P Mahy, JP Avenier, F Aukauloo, A AF Moonshiram, Dooshaye Picon, Antonio Vazquez-Mayagoitia, Alvaro Zhang, Xiaoyi Tu, Ming-Feng Garrido-Barros, Pablo Mahy, Jean-Pierre Avenier, Frederic Aukauloo, Ally TI Elucidating light-induced charge accumulation in an artificial analogue of methane monooxygenase enzymes using time-resolved X-ray absorption spectroscopy SO CHEMICAL COMMUNICATIONS LA English DT Article ID METHYLOCOCCUS-CAPSULATUS BATH; PROTON REDUCTION CATALYST; DIIRON OXO PROTEINS; HYDROXYLASE COMPONENT; DIOXYGEN ACTIVATION; IRON ENZYMES; SUBSTRATE; BINDING; MODELS; SITE AB We report the use of time-resolved X-ray absorption spectroscopy in the ns-mu s time scale to track the light induced two electron transfer processes in a multi-component photocatalytic system, consisting of [Ru(bpy)(3)](2+)/a diiron(III, III) model/triethylamine. EXAFS analysis with DFT calculations confirms the structural configurations of the diiron(III, III) and reduced diiron(II, II) states. C1 [Moonshiram, Dooshaye; Picon, Antonio; Tu, Ming-Feng] Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. [Vazquez-Mayagoitia, Alvaro] Argonne Leadership Comp Facil, 9700 S Cass Ave, Lemont, IL 60439 USA. [Zhang, Xiaoyi] Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Lemont, IL 60439 USA. [Garrido-Barros, Pablo] Inst Chem Res Catalonia ICIQ, Avgda Paisos Catalans 16, Tarragona 43007, Spain. [Mahy, Jean-Pierre; Avenier, Frederic; Aukauloo, Ally] Univ Paris 11, Inst Chim Mol & Mat Orsay, CNRS, UMR 8182, Bat 420,Rue Doyen G Poitou, F-91405 Orsay, France. [Aukauloo, Ally] CEA, Serv Bioenerget Biol Struct & Mecanismes SB2SM, IBiTec S Biochim Biophys & Biol Struct B3S, I2BC,UMR 9198, F-91191 Gif Sur Yvette, France. RP Moonshiram, D (reprint author), Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. EM dmoonshi@gmail.com FU Department of Energy, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division [DE-AC02-06CH11357]; LABEX CHARMMAT FX This work was supported by the Department of Energy, Office of Basic Energy Sciences, Chemical Sciences, Geosciences and Biosciences Division (contract no. DE-AC02-06CH11357), and by LABEX CHARMMAT. This research used the resources of the Advanced Photon Source, a U. S. DOE Office of Science User Facility, at Argonne National Laboratory (ANL). We thank Dr Bostedt (ANL) for fruitful discussions. P. G. B thanks "La Caixa'' foundation for a PhD grant. NR 28 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 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2017 VL 53 IS 18 BP 2725 EP 2728 DI 10.1039/c6cc08748e PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EN3BI UT WOS:000395883600018 PM 28198893 ER PT J AU Williams, NJ Dehaudt, J Bryantsev, VS Luo, HM Abney, CW Dai, S AF Williams, Neil J. Dehaudt, Jeremy Bryantsev, Vyacheslav S. Luo, Huimin Abney, Carter W. Dai, Sheng TI Selective separation of americium from europium using 2,9-bis(triazine)-1,10-phenanthrolines in ionic liquids: a new twist on an old story SO CHEMICAL COMMUNICATIONS LA English DT Article ID RARE-EARTH IONS; SOLVENT-EXTRACTION; COMPLEXATION; LIGANDS; AM(III); SPECTROSCOPY; LANTHANIDES; DERIVATIVES; ELECTRICITY; MECHANISM AB Bis-triazine phenanthrolines have shown great promise for f-block metal separations, attributable to their highly preorganized structure, nitrogen donors, and more enhanced covalent bonding with actinides over lanthanides. However, their limited solubility in traditional solvents remains a technological bottleneck. Herein we report our recent work using a simple 2,9-bis(triazine)-1,10-phenanthroline (Me-BTPhen) dissolved in an ionic liquid (IL), demonstrating the efficacy of IL extraction systems for the selective separation of americium from europium, achieving separation factors in excess of 7500 and selectively removing up to 99% of the americium. Characterization of the coordination environment was performed using a combination of X-ray absorption fine structure spectroscopy (XAFS) and density functional theory (DFT) calculations. C1 [Williams, Neil J.; Dehaudt, Jeremy; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37916 USA. [Williams, Neil J.; Bryantsev, Vyacheslav S.; Abney, Carter W.; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Luo, Huimin] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA. RP Dai, S (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37916 USA.; Abney, CW; Dai, S (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.; Luo, HM (reprint author), Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA. EM luoh@ornl.gov; abneycw@ornl.gov; dais@ornl.gov OI Abney, Carter/0000-0002-1809-9577; , Sheng/0000-0002-8046-3931 FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515]; U.S. Department of Energy [DE-AC05-00OR22725]; Department of Energy FX The authors would like to thank three anonymous reviewers for their insightful review of this manuscript. This research was supported financially by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. 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. Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). NR 35 TC 0 Z9 0 U1 0 U2 0 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1359-7345 EI 1364-548X J9 CHEM COMMUN JI Chem. Commun. PY 2017 VL 53 IS 18 BP 2744 EP 2747 DI 10.1039/c6cc09823a PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA EN3BI UT WOS:000395883600023 PM 28203676 ER PT J AU Sykes, VR Allen, FL DeSantis, AC Saxton, AM Bhandari, HS West, DR Hughes, EW Bobbitt, ME Benelli, VG AF Sykes, Virginia R. Allen, Fred L. DeSantis, Alexandria C. Saxton, Arnold M. Bhandari, Hem S. West, Dennis R. Hughes, Eifion W. Bobbitt, Matthew E. Benelli, Victoria G. TI Efficiency of Spaced-Plant Selection in Improving Sward Biomass and Ethanol Yield in Switchgrass SO CROP SCIENCE LA English DT Article ID COMPETITION LEVEL INTERACTIONS; PANICUM-VIRGATUM L.; HALF-SIB FAMILIES; LOLIUM-PERENNE; LOWLAND SWITCHGRASS; FORAGE YIELD; SEED; PERFORMANCE; CONVERSION; CULTIVARS AB Switchgrass (Panicum virgatum L.) is an important emerging biofuel crop. In breeding nurseries, plants are typically widely spaced; however, production is in densely planted swards. This disconnect may hinder cultivar improvement. This study measured the efficiency of lowdensity, spaced-plant selection on improving biomass and ethanol yield in a high-density, simulated sward. Fifty-six full-sib families were clonally replicated in two adjacent nurseries in Knoxville, TN. The spaced-plant nursery consisted of single plants on 1-m centers. The simulated-sward nursery was created by planting four by seven plants on 0.33-m centers with 1-m alleys. In 2013 and 2014, biomass yield, ethanol yield, and morphological traits were evaluated. Trait means, correlations, and efficiency of indirect selection (E) were calculated. Significant interaction (p < 0.05) between year and nursery was observed for all traits except ethanol yield. The identified high-yielding ideotype differed between biomass and ethanol yield and between spaced-plant and simulated-sward nurseries. Selection under spaced-plant conditions for simulated-sward performance was efficient for ethanol yield (E = 0.96) but highly inefficient for biomass yield (E = -0.31). Several morphological traits evaluated under spaced-plant conditions were identified as efficient indirect selectors for simulated-sward biomass or ethanol yield. Results suggest selections for sward biomass yield may be more appropriate under sward-like conditions, but that spaced-plant nurseries are efficient for selection of ethanol yield performance under sward-like conditions and for indirect selection of sward yield traits using morphological traits. C1 [Sykes, Virginia R.; Allen, Fred L.; DeSantis, Alexandria C.; Bhandari, Hem S.; West, Dennis R.; Hughes, Eifion W.; Bobbitt, Matthew E.; Benelli, Victoria G.] Univ Tennessee, Dept Plant Sci, 252 Ellington Plant Sci,2431 Joe Johnson Dr, Knoxville, TN 37996 USA. [DeSantis, Alexandria C.] Seminis Vegetable Seeds Inc, Oxnard, CA USA. [Saxton, Arnold M.] Univ Tennessee, Dept Anim Sci, 2506 River Dr, Knoxville, TN 37996 USA. [Hughes, Eifion W.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Bobbitt, Matthew E.] Northern Seed LLC, Vernon, TX USA. RP Sykes, VR (reprint author), Univ Tennessee, Dept Plant Sci, 252 Ellington Plant Sci,2431 Joe Johnson Dr, Knoxville, TN 37996 USA. EM vsykes@utk.edu NR 55 TC 0 Z9 0 U1 0 U2 0 PU CROP SCIENCE SOC AMER PI MADISON PA 677 S SEGOE ROAD, MADISON, WI 53711 USA SN 0011-183X EI 1435-0653 J9 CROP SCI JI Crop Sci. PD JAN-FEB PY 2017 VL 57 IS 1 BP 253 EP 263 DI 10.2135/cropsci2016.07.0596 PG 11 WC Agronomy SC Agriculture GA EO0HL UT WOS:000396378800024 ER PT J AU Pilgrim, CD Callahan, JR Colla, CA Ohlin, CA Mason, HE Casey, WH AF Pilgrim, C. D. Callahan, J. R. Colla, C. A. Ohlin, C. A. Mason, H. E. Casey, W. H. TI Al-27 MQMAS of the delta-Al-13-Keggin SO DALTON TRANSACTIONS LA English DT Article ID ELECTRIC-FIELD-GRADIENT; SOLID-STATE NMR; CRYSTAL-STRUCTURE; EXACT EXCHANGE; MAS NMR; ALUMINUM; KEGGIN; ZUNYITE; ISOMERIZATION; SPECTROSCOPY AB One-dimensional Al-27, Na-23 Magic-Angle-Spinning (MAS) NMR and Al-27 Multiple-Quantum Magic-Angle-Spinning NMR (MQMAS) measurements are reported for the delta-isomer of the Al-13 Keggin structure at high spinning speed and 14.1 T field. Values for the C-Q and eta parameters are on the same scale as those seen in other isomers of the Al-13 structure. Density functional theory (DFT) calculations are performed for comparison to the experimental fits using the B3PW91/6-31+G* and PBE0/6-31+G* levels of theory, with the Polarizable Continuum Model (PCM). C1 [Pilgrim, C. D.; Callahan, J. R.; Casey, W. H.] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA. [Colla, C. A.; Casey, W. H.] Univ Calif Davis, Dept Earth & Planetary Sci, Davis, CA 95616 USA. [Ohlin, C. A.] Umea Univ, Dept Chem, Umea, Sweden. [Mason, H. E.] Lawrence Livermore Natl Lab, Livermore, CA USA. RP Casey, WH (reprint author), Univ Calif Davis, Dept Chem, Davis, CA 95616 USA.; Casey, WH (reprint author), Univ Calif Davis, Dept Earth & Planetary Sci, Davis, CA 95616 USA. EM whcasey@ucdavis.edu FU NSF CCI, Center for Sustainable Materials Chemistry [NSF CHE-1606982]; LLNL [DE-AC52-07NA27344] FX The authors would like to thank Prof. Tori Forbes (University of Iowa) for help with the synthesis of the delta-Al13 and Prof. Brian Phillips (Stony Brook University) for suggesting this project. Experimental and computational work was supported by NSF CCI, Center for Sustainable Materials Chemistry (NSF CHE-1606982). This work was prepared by LLNL under contract DE-AC52-07NA27344. Images of the clusters were created using the VESTA software package. 45 Finally, the authors thank two perceptive referees for useful suggestions. NR 45 TC 0 Z9 0 U1 0 U2 0 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1477-9226 EI 1477-9234 J9 DALTON T JI Dalton Trans. PY 2017 VL 46 IS 7 BP 2249 EP 2254 DI 10.1039/c6dt04263e PG 6 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EN2TX UT WOS:000395864200023 PM 28128830 ER PT J AU Liu, JB Chen, GP Huang, W Clark, DL Schwarz, WHE Li, J AF Liu, Jian-Biao Chen, Guo P. Huang, Wei Clark, David L. Schwarz, W. H. Eugen Li, Jun TI Bonding trends across the series of tricarbonato-actinyl anions [(AnO(2))(CO3)(3)](4-) (An = U-Cm): the plutonium turn SO DALTON TRANSACTIONS LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; AQUEOUS-SOLUTION; ELECTRONIC-STRUCTURE; OXIDATION-STATES; BASIS-SETS; STRUCTURAL-CHARACTERIZATION; CARBONATE ADSORPTION; ALKALINE CONDITIONS; CONTAMINATED SOILS; QUANTUM-CHEMISTRY AB Actinyl-tricarbonato anions [(AnO(2))(CO3)(3)](4-) (An = U-Cm) in various environments were investigated using theoretical approaches of quantum-mechanics, molecular-mechanics and cluster-models. Cations and solvent molecules in the 2nd coordination sphere affect the equatorial An <- O-eq bonds more than the axial An = O-ax bonds. Common actinide contraction is found for calculated and experimental axial bond lengths of U-92 to Pu-94, though no longer for Pu-94 to Cm-96. The tendency of U to Pu forming actinyl(VI) species dwindles away toward Cm, which already features the preferred An(III)/Ln(III) oxidation state of the later actinides and all lanthanides. The well known change from d-type to typical U-Pu-Cm type and then to f-type behavior is labeled as the plutonium turn, a phenomenon that is caused by f-orbital energy-decrease and f-orbital localization with increase of both nuclear charge and oxidation state, and a non-linear variation of effective f-electron population across the actinide series. Both orbital and configuration mixing and occupation of antibonding 5f type orbitals increase, weakening the AnO(ax) bonds and reducing the highest possible oxidation states of the later actinides. C1 [Liu, Jian-Biao] Shandong Normal Univ, Collaborat Innovat Ctr Functionalized Probes Chem, Coll Chem Chem Engn & Mat Sci, Jinan 250014, Peoples R China. [Liu, Jian-Biao; Chen, Guo P.; Huang, Wei; Schwarz, W. H. Eugen; Li, Jun] Tsinghua Univ, Dept Chem, Minist Educ, Beijing 100084, Peoples R China. [Liu, Jian-Biao; Chen, Guo P.; Huang, Wei; Schwarz, W. H. Eugen; Li, Jun] Tsinghua Univ, Key Lab Organ Optoelect & Mol Engn, Minist Educ, Beijing 100084, Peoples R China. [Clark, David L.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Schwarz, W. H. Eugen] Univ Siegen, Phys & Theoret Chem, D-57068 Siegen, Germany. [Li, Jun] Pacific Northwest Natl Lab, Environml Mol Sci Lab, Richland, WA 99352 USA. RP Li, J (reprint author), Tsinghua Univ, Dept Chem, Minist Educ, Beijing 100084, Peoples R China.; Li, J (reprint author), Tsinghua Univ, Key Lab Organ Optoelect & Mol Engn, Minist Educ, Beijing 100084, Peoples R China.; Li, J (reprint author), Pacific Northwest Natl Lab, Environml Mol Sci Lab, Richland, WA 99352 USA. EM junli@tsinghua.edu.cn OI Liu, Jian-Biao /0000-0002-2550-3355 FU Science Challenge Project [JCKY2016212A504]; National Natural Science Foundation of China (NSFC) [21601110, 91426302, 21433005]; U.S. Department of Energy's Office of Biological and Environmental Research; Division of Chemical Sciences Geosciences, and Biosciences, Office of Basic Energy Science, U.S. Department of Energy FX We thank T. E. Albrecht-Schmitt and two unknown referees for many constructive notes. This work was financially supported by the Science Challenge Project (No. JCKY2016212A504) and by the National Natural Science Foundation of China (NSFC No. 21601110, 91426302, 21433005). The calculations were performed at the Supercomputer Center of the Computer Network Information Center, Chinese Academy of Sciences, and Tsinghua National Laboratory for Information Science and Technology, China. A portion of the calculations was performed using EMSL, a national scientific user facility sponsored by the U.S. Department of Energy's Office of Biological and Environmental Research and located at the Pacific Northwest National Laboratory, USA. DLC acknowledges financial support from the Division of Chemical Sciences Geosciences, and Biosciences, Office of Basic Energy Science, U.S. Department of Energy. NR 128 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 1477-9226 EI 1477-9234 J9 DALTON T JI Dalton Trans. PY 2017 VL 46 IS 8 BP 2542 EP 2550 DI 10.1039/c6dt03953g PG 9 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EN2UE UT WOS:000395864900018 PM 28154870 ER PT J AU Phillips, KA Wambaugh, JF Grulke, CM Dionisio, KL Isaacs, KK AF Phillips, Katherine A. Wambaugh, John F. Grulke, Christopher M. Dionisio, Kathie L. Isaacs, Kristin K. TI High-throughput screening of chemicals as functional substitutes using structure-based classification models SO GREEN CHEMISTRY LA English DT Article ID ENVIRONMENTAL CHEMICALS; QSAR MODELS; EXPOSURE; SELECTION; PRIORITIZATION; ALTERNATIVES; PARAMETERS; SOLVENTS; PROJECT AB Identifying chemicals that provide a specific function within a product, yet have minimal impact on the human body or environment, is the goal of most formulation chemists and engineers practicing green chemistry. We present a methodology to identify potential chemical functional substitutes from large libraries of chemicals using machine learning based models. We collect and analyze publicly available information on the function of chemicals in consumer products or industrial processes to identify a suite of harmonized function categories suitable for modeling. We use structural and physicochemical descriptors for these chemicals to build 41 quantitative structure-use relationship (QSUR) models for harmonized function categories using random forest classification. We apply these models to screen a library of nearly 6400 chemicals with available structure information for potential functional substitutes. Using our Functional Use database (FUse), we could identify uses for 3121 chemicals; 4412 predicted functional uses had a probability of 80% or greater. We demonstrate the potential application of the models to high-throughput (HT) screening for "candidate alternatives" by merging the valid functional substitute classifications with hazard metrics developed from HT screening assays for bioactivity. A descriptor set could be obtained for 6356 Tox21 chemicals that have undergone a battery of HT in vitro bioactivity screening assays. By applying QSURs, we were able to identify over 1600 candidate chemical alternatives. These QSURs can be rapidly applied to thousands of additional chemicals to generate HT functional use information for combination with complementary HT toxicity information for screening for greener chemical alternatives. C1 [Phillips, Katherine A.] ORISE, Oak Ridge, TN 37830 USA. [Wambaugh, John F.; Grulke, Christopher M.] US EPA, Natl Ctr Computat Toxicol, Off Res & Dev, Res Triangle Pk, NC 27711 USA. [Phillips, Katherine A.; Dionisio, Kathie L.; Isaacs, Kristin K.] US EPA, Natl Exposure Res Lab, Off Res & Dev, Res Triangle Pk, NC 27711 USA. RP Phillips, KA (reprint author), ORISE, Oak Ridge, TN 37830 USA.; Phillips, KA (reprint author), US EPA, Natl Exposure Res Lab, Off Res & Dev, Res Triangle Pk, NC 27711 USA. EM phillips.katherine@epa.gov OI Phillips, Katherine/0000-0001-5703-0698 FU United States Environmental Protection Agency, through its Office of Research and Development's Chemical Safety for Sustainability research program FX The United States Environmental Protection Agency, through its Office of Research and Development's Chemical Safety for Sustainability research program, provided funding and managed the research described here. This research was supported in part by an appointment to the Postdoctoral Research Program at the National Exposure Research Laboratory, administered by the Oak Ridge Institute for Science and Education through Interagency Agreement No. DW-89-92298301-0 between the U.S. Department of Energy and the U.S. Environmental Protection Agency. The views expressed in this article are those of the authors and do not necessarily represent the views or policies of the U.S. Environmental Protection Agency. Reference to commercial products or services does not constitute endorsement. The authors would like to thank Drs Brandall Ingle and Antony Williams for their helpful review of the manuscript. NR 40 TC 0 Z9 0 U1 3 U2 3 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9262 EI 1463-9270 J9 GREEN CHEM JI Green Chem. PY 2017 VL 19 IS 4 BP 1063 EP 1074 DI 10.1039/c6gc02744j PG 12 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA EN2UU UT WOS:000395866600023 ER PT J AU Tao, L Markham, JN Haq, Z Biddy, MJ AF Tao, Ling Markham, Jennifer N. Haq, Zia Biddy, Mary J. TI Techno-economic analysis for upgrading the biomass-derived ethanol-to-jet blendstocks SO GREEN CHEMISTRY LA English DT Article ID TRANSPORTATION FUELS; HIGHLY EFFICIENT; BIO-ETHANOL; ETHYLENE; HYDROISOMERIZATION; OLIGOMERIZATION; CONVERSION; CATALYSTS; ALKANES; GASIFICATION AB This study summarizes the detailed techno-economic analysis of the ethanol-to-jet (ETJ) process based on two different feedstocks (corn grain and corn stover) at the plant scale of 2000 dry metric tons per day. Ethanol biologically derived from biomass is upgraded catalytically to jet blendstocks via alcohol dehydration, olefin oligomerization, and hydrotreating. In both pathways, corn-grain-derived ethanol to jet (corn mill ETJ) and corn-stover-derived ethanol to jet (corn stover ETJ), there are portions of gasoline and diesel produced as coproducts. Two cost bases are used in this study: the minimum jet fuel selling prices (MJSP) for jet-range blendstocks and the minimum fuel selling prices (MFSP) for all the hydrocarbons (gasoline, jet, and diesel) produced using a gallon gasoline equivalent (GGE) basis. The nth-plant MJSPs for the two pathways are estimated to be $4.20 per gal for corn mill and $6.14 per gal for corn stover, while MFSPs are $3.91 per GGE for corn mill and $5.37 per GGE for corn stover. If all of the hydrocarbon products (gasoline, jet, and diesel ranges) can be considered as fuel blendstocks using a GGE basis, the total hydrocarbon yield for fuel blendstock is 49.6 GGE per dry ton biomass for corn stover and 71.0 GGE per dry ton biomass for corn grain. The outcome of this study shows that the renewable jet fuel could be cost competitive with fossil derived jet fuel if further improvements could be made to increase process yields (particularly yields of sugars, sugar to ethanol, and ethanol to hydrocarbons), research and development of sustainable feedstocks, and more effective catalytic reaction kinetics. Pioneer plant analysis, which considers the increased capital investment and the decreased plant performance over the nth-plant analysis, is also performed, showing a potential 31%-178% increase in cost compared to the nth-plant assumptions for the dry mill pathway, but with a much wider range of 69%-471% cost increase over the nth-plant assumptions for the corn stover pathway. While there are large differences between the estimated first of a kind plant cost and the targeted nth-plant case, reduction of costs is possible through improvement of the overall process efficiency, yields, reduction in overall capital, co-product revenues and strategically improve performance by process learnings. C1 [Tao, Ling; Markham, Jennifer N.; Biddy, Mary J.] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. [Haq, Zia] US DOE, Off Energy Efficiency & Renewable Energy, 1000 Independence Ave, Washington, DC 20585 USA. RP Tao, L (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM Ling.Tao@nrel.gov FU U.S. Department of Energy Bioenergy Technologies Office [DE-AC36-08GO28308]; National Renewable Energy Laboratory FX The work was supported by the U.S. Department of Energy Bioenergy Technologies Office under Contract No. DE-AC36-08GO28308 with the National Renewable Energy Laboratory. We appreciate all the editing help from our technical editors, Kathy L. Cisar and Sara M. Havig. NR 124 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 1463-9262 EI 1463-9270 J9 GREEN CHEM JI Green Chem. PY 2017 VL 19 IS 4 BP 1082 EP 1101 DI 10.1039/c6gc02800d PG 20 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA EN2UU UT WOS:000395866600025 ER PT J AU Papa, G Kirby, J Konda, NVSNM Tran, K Singh, S Keasling, JD Peter, GF Simmons, BA AF Papa, Gabriella Kirby, James Konda, N. V. S. N. Murthy Kim Tran Singh, Seema Keasling, Jay D. Peter, Gary F. Simmons, Blake A. TI Development of an integrated approach for alpha-pinene recovery and sugar production from loblolly pine using ionic liquids SO GREEN CHEMISTRY LA English DT Article ID ENZYMATIC DIGESTIBILITY; CELLULOSIC ETHANOL; SCOTS PINE; ESCHERICHIA-COLI; COMPRESSION WOOD; PRETREATMENT; SACCHARIFICATION; EUCALYPTUS; CONVERSION; CHEMISTRY AB In the southeastern US, loblolly pine (Pinus taeda L.) is widely used as a feedstock in the wood, pulp and paper industry. In loblolly pine, the oleoresin is composed of terpenes and has long been a valuable source for a variety of chemicals, and has recently attracted interest from a biofuel perspective for the production of advanced cellulosic biofuels. To date, there have been very few examples where a single conversion process has enabled recovery of both terpenes and fermentable sugars in an integrated fashion. We have used the ionic liquid (IL), 1-ethyl-3-methylimidazolium acetate [C(2)C(1)Im][OAc] at 120 degrees C and 160 degrees C in conjunction with analytical protocols using GC-MS, to extract alpha-pinene and simultaneously pretreat the pine to generate high yields of fermentable sugars after saccharification. Compared to solvent extraction, the IL process enabled higher recovery rates for alpha-pinene, from three tissues type of loblolly pine, i.e. pine chips from forest residues (FC), stems from young pine (YW) and lighter wood (LW), while also generating high yields of fermentable sugars following saccharification. We propose that this combined terpene extraction/lignocellulose pretreatment approach may provide a compelling model for a biorefinery, reducing costs and increasing commercial viability. Our preliminary techno-economic analysis (TEA) revealed that the alpha-pinene recovery based on hexane extraction after IL pretreatment could reduce the minimum ethanol selling price (MESP) of ethanol generated from fermentation of sugars recovered from pine by $0.6-1.0 per gal. C1 [Papa, Gabriella; Kirby, James; Keasling, Jay D.] Univ Calif Berkeley, Calif Inst Quantitat Biosci QB3, Berkeley, CA 94720 USA. [Papa, Gabriella; Konda, N. V. S. N. Murthy; Kim Tran; Singh, Seema; Keasling, Jay D.; Simmons, Blake A.] Joint BioEnergy Inst, 5885 Hollis St, Emeryville, CA 94608 USA. [Konda, N. V. S. N. Murthy; Keasling, Jay D.; Simmons, Blake A.] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Kim Tran; Singh, Seema] Sandia Natl Labs, Biol & Engn Sci Ctr, 7011 East Ave, Livermore, CA USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Keasling, Jay D.] Tech Univ Denmark, Novo Nordisk Fdn Ctr Biosustainabil, Kogle Alle, DK-2970 Horsholm, Denmark. [Peter, Gary F.] Univ Florida, Sch Forest Resources & Conservat, Gainesville, FL USA. RP Simmons, BA (reprint author), Joint BioEnergy Inst, 5885 Hollis St, Emeryville, CA 94608 USA.; Simmons, BA (reprint author), Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM basimmons@lbl.gov FU Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy [DE-AC02-05CH11231]; U.S. Department of Energy [DE-AR0000209] FX The work conducted through the Joint BioEnergy Institute 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. The work conducted through the University of California, Berkeley, was funded through the U.S. Department of Energy ARPA-E PETRO program, under grant no. DE-AR0000209. Authors are grateful to Novozymes, Franklinton, NC, USA for providing CTec2 and HTec2. NR 53 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 1463-9262 EI 1463-9270 J9 GREEN CHEM JI Green Chem. PY 2017 VL 19 IS 4 BP 1117 EP 1127 DI 10.1039/c6gc02637k PG 11 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA EN2UU UT WOS:000395866600028 ER PT J AU Li, YL Leow, S Fedders, AC Sharma, BK Guest, JS Strathmann, TJ AF Li, Yalin Leow, Shijie Fedders, Anna C. Sharma, Brajendra K. Guest, Jeremy S. Strathmann, Timothy J. TI Quantitative multiphase model for hydrothermal liquefaction of algal biomass SO GREEN CHEMISTRY LA English DT Article ID WASTE-WATER TREATMENT; PROTEIN CONVERSION FACTORS; BIO-CRUDE OIL; SUBCRITICAL WATER; NANNOCHLOROPSIS SP; BIOFUEL PRODUCTION; BIOCRUDE OIL; CHLORELLA-PYRENOIDOSA; SUPERCRITICAL WATER; PRODUCT FRACTIONS AB Optimized incorporation of hydrothermal liquefaction (HTL, reaction in water at elevated temperature and pressure) within an integrated biorefinery requires accurate models to predict the quantity and quality of all HTL products. Existing models primarily focus on biocrude product yields with limited consideration for biocrude quality and aqueous, gas, and biochar co-products, and have not been validated with an extensive collection of feedstocks. In this study, HTL experiments (300 degrees C, 30 min) were conducted using 24 different batches of microalgae feedstocks with distinctive feedstock properties, which resulted in a wide range of biocrude (21.3-54.3 dry weight basis, dw%), aqueous (4.6-31.2 dw%), gas (7.1-35.6 dw%), and biochar (1.3-35.0 dw%) yields. Based on these results, a multiphase component additivity (MCA) model was introduced to predict yields and characteristics of the HTL biocrude product and aqueous, gas, and biochar co-products, with only feedstock biochemical (lipid, protein, carbohydrate, and ash) and elemental (C/H/N) composition as model inputs. Biochemical components were determined to distribute across biocrude product/HTL co-products as follows: lipids to biocrude; proteins to biocrude > aqueous > gas; carbohydrates to gas approximate to biochar > biocrude; and ash to aqueous > biochar. Modeled quality indicators included biocrude C/H/N contents, higher heating value (HHV), and energy recovery (ER); aqueous total organic carbon (TOC) and total nitrogen (TN) contents; and biochar carbon content. The model was validated with HTL data from the literature, the potential to expand the application of this modeling framework to include waste biosolids (e. g., wastewater sludge, manure) was explored, and future research needs for industrial application were identified. Ultimately, the MCA model represents a critical step towards the integration of cultivation models with downstream HTL and biorefinery operations to enable system-level optimization, valorization of co-product streams (e. g., through catalytic hydrothermal gasification and nutrient recovery), and the navigation of tradeoffs across the value chain. C1 [Li, Yalin; Leow, Shijie; Strathmann, Timothy J.] Colorado Sch Mines, Dept Civil & Environm Engn, Golden, CO 80401 USA. [Leow, Shijie; Fedders, Anna C.; Guest, Jeremy S.] Univ Illinois, Dept Civil & Environm Engn, Urbana, IL 61801 USA. [Sharma, Brajendra K.] Univ Illinois, Illinois Sustainable Technol Ctr, Champaign, IL 61820 USA. [Strathmann, Timothy J.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Strathmann, TJ (reprint author), Colorado Sch Mines, Dept Civil & Environm Engn, Golden, CO 80401 USA.; Strathmann, TJ (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM strthmnn@mines.edu FU National Science Foundation (NSF) through the NSF Engineering Research Center for Re-inventing the Nation's Urban Water Infrastructure (ReNUWIt) [EEC-1028968]; NSF [CBET-1555549, CBET-1438667]; National Research Foundation (NRF) Singapore under its NRF Environmental and Water Technologies (EWT) PhD Scholarship Programme FX Financial support was provided by National Science Foundation (NSF) through the NSF Engineering Research Center for Re-inventing the Nation's Urban Water Infrastructure (ReNUWIt; EEC-1028968) and NSF awards CBET-1555549 and CBET-1438667. S. Leow is supported by the National Research Foundation (NRF) Singapore under its NRF Environmental and Water Technologies (EWT) PhD Scholarship Programme and administered by the Environment and Water Industry Programme Office (EWI). Tao Dong, Lieve Laurens, Nicholas Nagle, and Philip Pienkos (National Renewable Energy Laboratory) are acknowledged for supply of selected feedstocks and helpful discussion and feedback. Patrick Biller (Aarhus University) is acknowledged for supply of selected feedstocks. John Scott and Susan Barta (UIUC, ISTC) are acknowledged for providing analytical support. NR 86 TC 0 Z9 0 U1 4 U2 4 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9262 EI 1463-9270 J9 GREEN CHEM JI Green Chem. PY 2017 VL 19 IS 4 BP 1163 EP 1174 DI 10.1039/c6gc03294j PG 12 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA EN2UU UT WOS:000395866600033 ER PT J AU Lou, J Smith, AM Vorobeychik, Y AF Lou, Jian Smith, Andrew M. Vorobeychik, Yevgeniy TI Multidefender Security Games SO IEEE INTELLIGENT SYSTEMS LA English DT Article C1 [Lou, Jian] Vanderbilt Univ, Comp Sci, 221 Kirkland Hall, Nashville, TN 37235 USA. [Smith, Andrew M.] Sandia Natl Labs, Davis, CA USA. [Smith, Andrew M.] Univ Calif Davis, Comp Sci, Davis, CA 95616 USA. [Vorobeychik, Yevgeniy] Vanderbilt Univ, Comp Sci & Comp Engn, 221 Kirkland Hall, Nashville, TN 37235 USA. RP Lou, J (reprint author), Vanderbilt Univ, Comp Sci, 221 Kirkland Hall, Nashville, TN 37235 USA. EM jian.lou@vanderbilt.edu; amsmit@sandia.gov; yevgeniy.vorobeychik@vanderbilt.edu NR 15 TC 0 Z9 0 U1 0 U2 0 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1541-1672 EI 1941-1294 J9 IEEE INTELL SYST JI IEEE Intell. Syst. PD JAN-FEB PY 2017 VL 32 IS 1 BP 50 EP 60 PG 11 WC Computer Science, Artificial Intelligence; Engineering, Electrical & Electronic SC Computer Science; Engineering GA EN2YA UT WOS:000395875000008 ER PT J AU Sopori, B Basnyat, P Devayajanam, S Tan, T Upadhyaya, A Tate, K Rohatgi, A Xu, H AF Sopori, Bhushan Basnyat, Prakash Devayajanam, Srinivas Tan, Teh Upadhyaya, Ajay Tate, Keith Rohatgi, Ajeet Xu, Han TI Dissolution of Oxygen Precipitate Nuclei in n-Type CZ-Si Wafers to Improve Their Material Quality: Experimental Results SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Charge carrier lifetime; chemical etching; optical furnace; silicon solar cells; spatial diversity ID CZOCHRALSKI-GROWN SILICON; NUCLEATION; DEFECTS; DIFFUSION; INTERFACE; CRYSTALS; OXIDE AB We present experimental results which show that oxygen-related precipitate nuclei (OPN) present in p-doped, n-type, Czochralski wafers can be dissolved using a flash-annealing process, yielding very high quality wafers for high-efficiency solar cells. Flash annealing consists of heating a wafer in an optical furnace to temperature between 1150 and 1250 degrees C for a short time. This process produces a large increase in the minority carrier lifetime (MCLT) and homogenizes each wafer. We have tested wafers from different axial locations of two ingots. All wafers reach nearly the same high value of MCLT. The OPN dissolution is confirmed by oxygen analysis using Fourier transform infrared spectra and injection-level dependence of MCLT. C1 [Sopori, Bhushan; Basnyat, Prakash; Devayajanam, Srinivas] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Tan, Teh] Duke Univ, Durham, NC 27708 USA. [Upadhyaya, Ajay; Tate, Keith; Rohatgi, Ajeet] Georgia Inst Technol, Atlanta, GA 30332 USA. [Xu, Han] GT Adv Technol, Merrimack, NH 03054 USA. RP Sopori, B (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM Bhushan.Sopori@nrel.gov; Prakash.basnyat@nrel.gov; Srinivas.Devayajanam@nrel.gov; ttan@duke.edu; ajay.upadhyaya@ece.gatech.edu; keith.tate@ece.gatech.edu; ajeet.rohatgi@ece.gatech.edu; han.xu@gtat.com FU Bay Area PV Consortium; Photovoltaic Manufacturing Consortium FX This work was supported by in part by Bay Area PV Consortium and Photovoltaic Manufacturing Consortium. NR 36 TC 0 Z9 0 U1 3 U2 3 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2017 VL 7 IS 1 BP 97 EP 103 DI 10.1109/JPHOTOV.2016.2621345 PG 7 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EN2JW UT WOS:000395836800015 ER PT J AU Luo, W Hacke, P Singh, JP Chai, J Wang, Y Ramakrishna, S Aberle, AG Khoo, YS AF Luo, Wei Hacke, Peter Singh, Jai Prakash Chai, Jing Wang, Yan Ramakrishna, Seeram Aberle, Armin G. Khoo, Yong Sheng TI In-Situ Characterization of Potential-Induced Degradation in Crystalline Silicon Photovoltaic Modules Through Dark I-V Measurements SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE In-situ dark I-V (DIV) characterization; module power temperature coefficient; photovoltaic (PV) modules; potential-induced degradation (PID); temperature correction ID STACKING-FAULTS; SOLAR-CELLS; PERFORMANCE; EXPLANATION; STRESS AB A temperature correction methodology for in-situ dark I-V (DIV) characterization of conventional p-type crystalline silicon photovoltaic (PV) modules undergoing potential-induced degradation (PID) is proposed. We observe that the DIV-derived module power temperature coefficient (gamma(dark)) varies as a function of the extent of PID. To investigate the relationship between gamma(dark) and DIV-derived module power (P-dark (T-s), measured in situ and at the stress temperature) two parameters are defined: change in the DIV-derived module temperature coefficient (Delta gamma(dark)) and DIV-derived module power degradation at the PID stress temperature (Delta P-dark (T-s)). It is determined that there is a linear relationship between Delta gamma(dark) and Delta P-dark (T-s). Based on this finding, we can easily determine the module gamma(dark) at various stages of PID by monitoring P-dark (T-s) in situ. We then further develop a mathematical model to translate P-dark (Ts) to that at 25 degrees C (P-dark (25 degrees C)), which is correlated with the module power measured at the standard testing conditions (P-STC). Our experiments demonstrate that, for various degrees of PID, the temperature correction methodology offers a relative accuracy of +/- 3% for predicting P-STC. Furthermore, it reduces the root-mean-square error (RMSE) by around 70%, compared with the P-STC estimation without the temperature correction. C1 [Luo, Wei; Singh, Jai Prakash; Chai, Jing; Wang, Yan; Ramakrishna, Seeram; Aberle, Armin G.; Khoo, Yong Sheng] Solar Energy Res Inst Singapore, Singapore 117574, Singapore. [Luo, Wei; Ramakrishna, Seeram] Natl Univ Singapore, Dept Mech Engn, Singapore 117575, Singapore. [Hacke, Peter] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Aberle, Armin G.] Natl Univ Singapore, Dept Elect & Comp Engn, Singapore 117583, Singapore. RP Luo, W (reprint author), Solar Energy Res Inst Singapore, Singapore 117574, Singapore. EM serlw@nus.edu.sg; Peter.Hacke@nrel.gov; jaiprakash.singh@nus.edu.sg; chai.jing@nus.edu.sg; yan.wang@nus.edu.sg; seeram@nus.edu.sg; armin.aberle@nus.edu.sg; yong-shengkhoo@nus.edu.sg FU National University of Singapore (NUS); National Research Foundation of Singapore through the Singapore Economic Development Board; U.S. Department of Energy [DE-AC36-08GO28308]; SuNLaMP program of the Office of Energy Efficiency & Renewable Energy FX The work at the Solar Energy Research Institute of Singapore was supported by the National University of Singapore (NUS) and the National Research Foundation of Singapore through the Singapore Economic Development Board. The work at the National Renewable Energy Laboratory (P. Hacke) was supported by the U.S. Department of Energy under Contract No. DE-AC36-08GO28308. Funding was provided by the SuNLaMP program of the Office of Energy Efficiency & Renewable Energy. NR 16 TC 0 Z9 0 U1 3 U2 3 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2017 VL 7 IS 1 BP 104 EP 109 DI 10.1109/JPHOTOV.2016.2621352 PG 6 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EN2JW UT WOS:000395836800016 ER PT J AU Simon, J Schulte, KL Jain, N Johnston, S Young, M Young, MR Young, DL Ptak, AJ AF Simon, John Schulte, Kevin L. Jain, Nikhil Johnston, Steve Young, Michelle Young, Matthew R. Young, David L. Ptak, Aaron J. TI Upright and Inverted Single-Junction GaAs Solar Cells Grown by Hydride Vapor Phase Epitaxy SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Gallium arsenide; hydride vapor phase epitaxy (HVPE); photovoltaics (PVs) ID FREESTANDING GAN AB Hydride vapor phase epitaxy (HVPE) is a low-cost alternative to conventional metal-organic vapor phase epitaxy (MOVPE) growth of III-V solar cells. In this work, we show continued improvement of the performance of HVPE-grown single-junction GaAs solar cells. We show over an order of magnitude improvement in the interface recombination velocity between GaAs and GaInP layers through the elimination of growth interrupts, leading to increased short-circuit current density and open-circuit voltage compared with cells with interrupts. One-sun conversion efficiencies as high as 20.6% were achieved with this improved growth process. Solar cells grown in an inverted configuration that were removed from the substrate showed nearly identical performance to on-wafer cells, demonstrating the viability of HVPE to be used together with conventional wafer reuse techniques for further cost reduction. These devices utilized multiple heterointerfaces, showing the potential of HVPE for the growth of complex and high-quality III-V devices. C1 [Simon, John; Schulte, Kevin L.; Jain, Nikhil; Johnston, Steve; Young, Michelle; Young, Matthew R.; Young, David L.; Ptak, Aaron J.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Simon, J (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM john.simon@nrel.gov; kevin.schulte@nrel.gov; nikhil.jain@nrel.gov; steve.johnston@nrel.gov; michelle.young@nrel.gov; matthew.young@nrel.gov; David.Young@nrel.gov; aaron.ptak@nrel.gov FU U.S.Department of Energy, National Renewable Energy Laboratory [DE-AC36-08-GO28308] FX This work was supported by the U.S.Department of Energy under Contract DE-AC36-08-GO28308 with the National Renewable Energy Laboratory.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 21 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2017 VL 7 IS 1 BP 157 EP 161 DI 10.1109/JPHOTOV.2016.2614122 PG 5 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EN2JW UT WOS:000395836800023 ER PT J AU Bernardini, S Johnston, S West, B Naerland, TU Stuckelberger, M Lai, B Bertoni, MI AF Bernardini, Simone Johnston, Steve West, Bradley Naerland, Tine U. Stuckelberger, Michael Lai, Barry Bertoni, Mariana I. TI Nano-XRF Analysis of Metal Impurities Distribution at PL Active Grain Boundaries During mc-Silicon Solar Cell Processing SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Multicrystalline silicon (mc-Si); photoluminescence (PL); PL band reversal sub-band PL; X-ray fluorescence ID DEFECTS AB Metal impurities are known to hinder the performance of commercial Si-based solar cells by inducing bulk recombination, increasing leakage current, and causing direct shunting. Recently, a set of photoluminescence (PL) images of neighboring multicrystalline silicon wafers taken from a cell production line at different processing stages has been acquired. Both band-to-band PL and sub-bandgap PL (subPL) images showed various regions with different PL signal intensity. Interestingly, in several of these regions a reversal of the subPL intensity was observed right after the deposition of the antireflective coating. In this paper, we present the results of the synchrotron-based nano-X-ray fluorescence imaging performed in areas characterized by the subPL reversal to evaluate the possible role of metal decoration in this uncommon behavior. Furthermore, the acquisition of a statistically meaningful set of data for samples taken at different stages of the solar cell manufacturing allows us to shine a light on the precipitation and rediffusion mechanisms of metal impurities at these grain boundaries. C1 [Bernardini, Simone; West, Bradley; Naerland, Tine U.; Stuckelberger, Michael; Bertoni, Mariana I.] Arizona State Univ, Tempe, AZ 85287 USA. [Johnston, Steve] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Lai, Barry] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. RP Bernardini, S (reprint author), Arizona State Univ, Tempe, AZ 85287 USA. EM simone.bernardini@asu.edu; steve.johnston@nrel.gov; Bradley.West.1@asu.edu; Tine.Naerland@asu.edu; michael.stuckelberger@asu.edu; blai@aps.anl.gov; bertoni@asu.edu RI Stuckelberger, Michael/L-7207-2016 OI Stuckelberger, Michael/0000-0002-8244-5235 FU Engineering Research Center Program of the National Science Foundation (NSF); Office of Energy Efficiency and Renewable Energy of the Department of Energy under NSF [EEC-1041895]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX This work was supported in part by the Engineering Research Center Program of the National Science Foundation (NSF) and in part by the Office of Energy Efficiency and Renewable Energy of the Department of Energy under NSF Cooperative Agreement No. EEC-1041895. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect those of the National Science Foundation or Department of Energy. 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 19 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2017 VL 7 IS 1 BP 244 EP 249 DI 10.1109/JPHOTOV.2016.2621340 PG 6 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EN2JW UT WOS:000395836800035 ER PT J AU Flicker, J Tamizhmani, G Moorthy, MK Thiagarajan, R Ayyanar, R AF Flicker, Jack Tamizhmani, Govindasamy Moorthy, Mathan Kumar Thiagarajan, Ramanathan Ayyanar, Raja TI Accelerated Testing of Module-Level Power Electronics for Long-Term Reliability SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Accelerated life test; microinverter (MI); module-level power electronics (MLPE); optimizer; photovoltaics (PV); reliability AB This work has applied a suite of long-term-reliability accelerated tests to a variety of module-level power electronics (MLPE) devices (such as microinverters and optimizers) from five different manufacturers. This dataset is one of the first (only the paper by Parker et al. entitled "Dominant factors affecting reliability of alternating current photovoltaic modules," in Proc. 42nd IEEE Photovoltaic Spec. Conf., 2015, is reported for reliability testing in the literature), as well as the largest, experimental sets in public literature, both in the sample size (five manufacturers including both dc/dc and dc/ac units and 20 units for each test) and the number of experiments (six different experimental test conditions) for MLPE devices. The accelerated stress tests (thermal cycling test per IEC 61215 profile, damp heat test per IEC 61215 profile, and static temperature tests at 100 and 125 degrees C) were performed under powered and unpowered conditions. The first independent long-term experimental data regarding damp heat and grid transient testing, as well as the longest term (>9 month) testing of MLPE units reported in the literature for thermal cycling and high-temperature operating life, are included in these experiments. Additionally, this work is the first to show in situ power measurements, as well as periodic efficiency measurements over a series of experimental tests, demonstrating whether certain tests result in long-term degradation or immediate catastrophic failures. The result of this testing highlights the performance of MLPE units under the application of several accelerated environmental stressors. C1 [Flicker, Jack] Sandia Natl Labs, Albuquerque, NM 87123 USA. [Tamizhmani, Govindasamy] TUV Rheinland PTL, Tempe, AZ 85282 USA. [Tamizhmani, Govindasamy; Moorthy, Mathan Kumar; Thiagarajan, Ramanathan; Ayyanar, Raja] Arizona State Univ, Mesa, AZ 85212 USA. RP Flicker, J (reprint author), Sandia Natl Labs, Albuquerque, NM 87123 USA. EM jdflick@sandia.gov; manit@asu.edu; mkmoorth@asu.edu; rthiagar@asu.edu; rayyanar@asu.edu FU U.S. Department of Energy (DOE) [DE-FC36-07GO17034]; DOE Office of Energy Efficiency and Renewable Energy; U.S. DOE's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by the U.S. Department of Energy (DOE) under Award DE-FC36-07GO17034. This work was also supported by the DOE Office of Energy Efficiency and Renewable Energy. 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. DOE's National Nuclear Security Administration under Contract DE-AC04-94AL85000. NR 13 TC 0 Z9 0 U1 1 U2 1 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2017 VL 7 IS 1 BP 259 EP 267 DI 10.1109/JPHOTOV.2016.2621339 PG 9 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EN2JW UT WOS:000395836800037 ER PT J AU Garris, RL Mansfield, LM Egaas, B Ramanathan, K AF Garris, Rebekah L. Mansfield, Lorelle M. Egaas, Brian Ramanathan, Kannan TI Low-Cd CIGS Solar Cells Made With a Hybrid CdS/Zn(O, S) Buffer Layer SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Alternative buffer layer; Cd-free; CdS; Cu(In,Ga)Se-2 (CIGS); low-Cd; thin-film photovoltaic (PV); Zn(O,S) ID EFFICIENCY; DIODE AB In Cu(In, Ga)Se-2 (CIGS) solar cells, CdS and Zn(O,S) buffer layers were compared with a hybrid buffer layer consisting of thin CdS followed Zn(O, S). We explore the physics of this hybrid layer that combines the standard (Cd) approach with the alternative (Zn) approach in the pursuit to unlock further potential for CIGS technology. CdS buffer development has shown optimal interface properties, whereas Zn(O, S) buffer development has shown increased photocurrent. Although a totally Cd-free solar module is more marketable, the retention of a small amount of Cd can be beneficial to achieve optimum junction properties. As long as the amount of Cd is reduced to less than 0.01% by weight, the presence of Cd does not violate the hazardous substance restrictions of the European Union (EU). We estimate the amount of Cd allowed in the EU for CIGS on both glass and stainless steel substrates, and we show that reducing Cd becomes increasingly important as substrate weights decrease. This hybrid buffer layer had reduced Cd content and a wider space charge region, while achieving equal or better solar cell performance than buffer layers of either CdS or Zn(O, S) alone. C1 [Garris, Rebekah L.; Mansfield, Lorelle M.; Egaas, Brian; Ramanathan, Kannan] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Ramanathan, Kannan] Stion Corp, San Jose, CA USA. RP Garris, RL (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM rebekahlgarris@gmail.com; lorelle.mansfield@nrel.gov; bkegaas@gmail.com; kramanathan@stion.com FU U.S. Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory FX This work was supported by the U.S. Department of Energy under Contract DE-AC36-08GO28308 with the National Renewable Energy Laboratory. 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 for of this work, or allow others to do so, for U.S. Government purposes. NR 18 TC 0 Z9 0 U1 3 U2 3 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2017 VL 7 IS 1 BP 281 EP 285 DI 10.1109/JPHOTOV.2016.2617041 PG 5 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EN2JW UT WOS:000395836800040 ER PT J AU Mansfield, LM Garris, RL Counts, KD Sites, JR Thompson, CP Shafarman, WN Ramanathan, K AF Mansfield, Lorelle M. Garris, Rebekah L. Counts, Kahl D. Sites, James R. Thompson, Christopher P. Shafarman, William N. Ramanathan, Kannan TI Comparison of CIGS Solar Cells Made With Different Structures and Fabrication Techniques SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Auger electron spectroscopy (AES); capacitance; characterization; correlation; Cu(In, Ga)Se-2 (CIGS); internal quantum efficiency (IQE); thin-film photovoltaics ID DEVICE PERFORMANCE; THIN-FILMS; EFFICIENCY; VOLTAGE AB Cu(In, Ga)Se-2 (CIGS)-based solar cells from six fabricators were characterized and compared. The devices had differing substrates, absorber deposition processes, buffer materials, and contact materials. The effective bandgaps of devices varied from 1.05 to 1.22 eV, with the lowest optical bandgaps occurring in those with metal-precursor absorber processes. Devices with Zn(O, S) or thin CdS buffers had quantum efficiencies above 90% down to 400 nm. Most voltages were 250-300 mV below the Shockley-Queisser limit for their bandgap. Electroluminescence intensity tracked well with the respective voltage deficits. Fill factor (FF) was as high as 95% of the maximum for each device's respective current and voltage, with higher FF corresponding to lower diode quality factors (similar to 1.3). An in-depth analysis of FF losses determined that diode quality reflected in the quality factor, voltage-dependent photocurrent, and, to a lesser extent, the parasitic resistances are the limiting factors. Different absorber processes and device structures led to a range of electrical and physical characteristics, yet this investigation showed that multiple fabrication pathways could lead to high-quality and high-efficiency solar cells. C1 [Mansfield, Lorelle M.; Garris, Rebekah L.; Ramanathan, Kannan] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Counts, Kahl D.; Sites, James R.] Colorado State Univ, Dept Phys, Ft Collins, CO 80523 USA. [Thompson, Christopher P.; Shafarman, William N.] Univ Delaware, Inst Energy Convers, Newark, DE 19716 USA. [Ramanathan, Kannan] Stion Corp, San Jose, CA 95110 USA. RP Mansfield, LM (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM Lorelle.Mansfield@nrel.gov; Rebekah.Garris@nrel.gov; countskahl@gmail.com; james.sites@colostate.edu; cpt@udel.edu; wns@udel.edu; kramanathan@stion.com FU U.S. Department of Energy with the National Renewable Energy Laboratory [DE-AC36-08GO28308] FX This work was supported by the U.S. Department of Energy under Contract DE-AC36-08GO28308 with the National Renewable Energy Laboratory. 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 16 TC 0 Z9 0 U1 2 U2 2 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2017 VL 7 IS 1 BP 286 EP 293 DI 10.1109/JPHOTOV.2016.2616188 PG 8 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EN2JW UT WOS:000395836800041 ER PT J AU Raguse, JM Muzzillo, CP Sites, JR Mansfield, L AF Raguse, John M. Muzzillo, Christopher P. Sites, James R. Mansfield, Lorelle TI Effects of Sodium and Potassium on the Photovoltaic Performance of CIGS Solar Cells SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE CIGS; passivation; photovoltaic (PV) cells; thin films ID POSTDEPOSITION TREATMENT; EFFICIENCY; 21.7-PERCENT; 20.8-PERCENT; FLUORIDE AB The deliberate introduction of K and Na into Cu(In, Ga)Se-2 (CIGS) absorbers was investigated by varying a combination of an SiO2 diffusion barrier, coevaporation of KF with the CIGS absorber, and a KF postdeposition treatment (PDT). Devices made with no diffusion barrier and KF coevaporation treatment exhibited the highest photovoltaic conversion efficiency with the smallest overall distribution in key current density-voltage (J-V) performance metrics. Out-diffusion of Na and K from the substrate, KF coevaporation, and KF PDT all increased carrier concentration, open-circuit voltage, fill factor, and power conversion efficiency. Quantum-efficiency analysis of devices highlighted the greatest loss in the short-circuit current density due to incomplete absorption and collection. Secondary ion mass spectrometry illustrated the efficacy of the SiO2 film as a sodium and potassium diffusion barrier, as well as their relative concentration in the absorber. Introduction of KF appeared to enhance diffusion of Na from the substrate, in agreement with previous studies. C1 [Raguse, John M.; Sites, James R.] Colorado State Univ, Dept Phys, Ft Collins, CO 80523 USA. [Muzzillo, Christopher P.] Univ Florida, Dept Chem Engn, Gainesville, FL 32611 USA. [Mansfield, Lorelle] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Raguse, JM (reprint author), Colorado State Univ, Dept Phys, Ft Collins, CO 80523 USA. EM jraguse@gmail.com; Muzzillo@nrel.gov; james.sites@colostate.edu; lorelle.mansfield@nrel.gov FU U. S. Department of Energy SunShot program [DE-AC36-08GO28308]; National Renewable Energy Laboratory FX This work was supported by the U. S. Department of Energy SunShot program under Contract DE-AC36-08GO28308 with the National Renewable Energy Laboratory. NR 19 TC 0 Z9 0 U1 5 U2 5 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2017 VL 7 IS 1 BP 303 EP 306 DI 10.1109/JPHOTOV.2016.2621343 PG 4 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EN2JW UT WOS:000395836800043 ER PT J AU Schulte, KL France, RM Geisz, JF AF Schulte, Kevin L. France, Ryan M. Geisz, John F. TI Highly Transparent Compositionally Graded Buffers for New Metamorphic Multijunction Solar Cell Designs SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Photovoltaic cells; III-V semiconductor materials; semiconductor epitaxial layers; semiconductor device doping ID EFFICIENCY; SELENIUM; INP AB The development of compositionally graded buffer layers (CGBs) with enhanced transparency would enable novel five and six junction solar cells, with efficiencies approaching 50% under high concentration. We demonstrate highly transparent grades between the GaAs and InP lattice constants on both A-and B-miscut GaAs substrates, employing Al-x Ga-y In1-x-y As and highly Se-doped Burstein-Moss (BM) shifted Ga-x In1-x P. Transparency to >810 and >890 nm wavelengths is demon-strated with BM-shifted Ga-x In1-x P on B-miscut substrates and Al-x Ga-y In1-x-y As/Ga-x In1-x P(Se) combined grades on A-miscut substrates, respectively. 0.74 eV GaInAs solar cells grown on these transparent CGBs exhibit W-OC = 0.41 V at mA/ cm(2), performance comparable with the state-of-the-art Ga-x In1-x P grade employed in the four-junction-inverted metamorphic multijunction (IMM) cell. A GaAs/0.74cV GaInAs tandem cell was grown with a transparent BM-shifted Ga-x In1-x P CGB to verify the CGB performance in a multijunction device structure. Quantum efficiency measurements indicate that the CGB is completely transparent to photons below the GaAs bandedge, validating its use in 4-6 junction IMM devices with a single-graded buffer. This tandem represents a highly efficient two-junction band gap combination, achieving 29.6% +/- 1.2% efficiency under the AM1.5 global spectrum, demonstrating how the additional transparency enables new device structures. C1 [Schulte, Kevin L.; France, Ryan M.; Geisz, John F.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Schulte, KL (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM kevin.schulte@nrel.gov; ryan.france@nrel.gov; john.geisz@nrel.gov FU U.S. Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory FX This work was supported by the U.S. Department of Energy under Contract No. DE-AC36-08GO28308 with the National Renewable Energy Laboratory provided by U.S.Department of Energy Office of Energy Efficiency and Renewable Energy Solar Energy Technologies Program.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 25 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2017 VL 7 IS 1 BP 347 EP 353 DI 10.1109/JPHOTOV.2016.2619183 PG 7 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EN2JW UT WOS:000395836800050 ER PT J AU Haegel, NM Ke, CW Taha, H Guthrey, H Fetzer, CM King, RR AF Haegel, Nancy M. Ke, Chi-Wen Taha, Hesham Guthrey, Harvey Fetzer, Christopher M. King, Richard R. TI Cross-Sectional Transport Imaging in a Multijunction Solar Cell SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Cathodoluminescence (CL); diffusion; luminescent coupling; multijunction solar cell; transport imaging ID EFFICIENCY AB We combine a highly localized electron-beam point source excitation to generate excess free carriers with the spatial resolution of optical near-field imaging to map recombination in a cross-sectioned multijunction (Ga0.5In0.5P/GaIn0.01 As/Ge) solar cell. By mapping the spatial variations in emission of light for fixed generation (as opposed to traditional cathodoluminescence (CL), which maps integrated emission as a function of position of generation), it is possible to directly monitor the motion of carriers and photons. We observe carrier diffusion throughout the full width of the middle (GaInAs) cell, as well as luminescent coupling from point source excitation in the top cell GaInP to the middle cell. Supporting CL and near-field photoluminescence (PL) measurements demonstrate the excitation-dependent Fermi level splitting effects that influence cross-sectioned spectroscopy results, as well as transport limitations on the spatial resolution of conventional cross-sectional far-field measurements. C1 [Haegel, Nancy M.; Guthrey, Harvey] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Ke, Chi-Wen] Naval Postgrad Sch, Monterey, CA 93943 USA. [Taha, Hesham] Nanon Imaging Ltd, IL-9777518 Jerusalem, Israel. [Fetzer, Christopher M.; King, Richard R.] Boeing Spectrolab, Sylmar, CA 91342 USA. RP Haegel, NM (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM nancy.haegel@nrel.gov; chiwenke@hotmail.com; hesham@nanonics.co.il; harvey.guthrey@nrel.gov; christopher.m.fetzer@boeing.com; richard.r.king@asu.edu FU Fulbright Senior Scholar Award FX N. M. Haegel would like to acknowledge the Fulbright Senior Scholar Award that provided the opportunity to collaborate with H. Taha at Nanonics Imaging Ltd. NR 16 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD JAN PY 2017 VL 7 IS 1 BP 354 EP 358 DI 10.1109/JPHOTOV.2016.2623088 PG 5 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA EN2JW UT WOS:000395836800051 ER PT J AU Han, F Hu, L Liu, ZN Li, Q Wang, T Ren, Y Deng, JX Chen, J Xing, XR AF Han, Fei Hu, Lei Liu, Zhanning Li, Qiang Wang, Tao Ren, Yang Deng, Jinxia Chen, Jun Xing, Xianran TI Local structure and controllable thermal expansion in the solid solution (Mn1-xNix)ZrF6 SO INORGANIC CHEMISTRY FRONTIERS LA English DT Article ID CUBIC SCF3; ZERO; ZN; FE; CO; FERROMAGNETISM; DEPENDENCE; FLUORIDES; MN; NI AB It is an interesting but challenge issue to prepare isotropic controllable thermal expansion materials with a wide coefficient of thermal expansion (CTE) range. Herein we report controllable thermal expansion in the double ReO3-type (Mn1-xNix)ZrF6 solid solutions, whose CTE varies from -4.4 to +15.5 x 10(-6) K-1 (300-700 K). In particular, zero thermal expansion has been obtained in the composition of (Mn0.6Ni0.4)ZrF6. (Mn1-xNix)ZrF6 exhibits full solid solution character. The thermal expansion of (Mn1-xNix) ZrF6 is adjusted by the flexibility of the atomic linkages, which is confirmed by the technique of temperature-dependent high-energy synchrotron X-ray pair distribution function. C1 [Han, Fei; Hu, Lei; Liu, Zhanning; Li, Qiang; Wang, Tao; Deng, Jinxia; Chen, Jun; Xing, Xianran] Univ Sci & Technol Beijing, Dept Phys Chem, Beijing 100083, Peoples R China. [Ren, Yang] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA. RP Chen, J (reprint author), Univ Sci & Technol Beijing, Dept Phys Chem, Beijing 100083, Peoples R China. EM Junchen@ustb.edu.cn FU National Natural Science Foundation of China [21322102, 91422301, 21231001, 21590793]; National Program for Support of Top-notch Young Professionals; Changjiang Young Scholars Award; Fundamental Research Funds for the Central Universities, China [FRF-TP-14-012C1]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX This work was supported by the National Natural Science Foundation of China (Grant No. 21322102, 91422301, 21231001, and 21590793), National Program for Support of Top-notch Young Professionals, the Changjiang Young Scholars Award, the Fundamental Research Funds for the Central Universities, China (FRF-TP-14-012C1). The 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 (DE-AC02-06CH11357). NR 26 TC 0 Z9 0 U1 0 U2 0 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2052-1553 J9 INORG CHEM FRONT JI Inorg. Chem. Front. PY 2017 VL 4 IS 2 BP 343 EP 347 DI 10.1039/c6qi00483k PG 5 WC Chemistry, Inorganic & Nuclear SC Chemistry GA EN1WY UT WOS:000395802300014 ER PT J AU Ertsas, HC Nolan, GP LaBarge, MA Lorens, JB AF Ertsas, Henriette Christie Nolan, Garry P. LaBarge, Mark A. Lorens, James B. TI Microsphere cytometry to interrogate microenvironment-dependent cell signaling SO INTEGRATIVE BIOLOGY LA English DT Article ID FLOW-CYTOMETRY; GROWTH; PHOSPHORYLATION AB Microenvironmental cues comprising surface-mediated and soluble factors control cellular signaling mechanisms underlying normal cellular responses that define homeostatic and diseased cell states. In order to measure cell signaling in single adherent cells, we developed a novel microsphere-based flow cytometry approach. Single normal or neoplastic cells were adhered to uniform microspheres that display mimetic-microenvironments comprising surface combinations of extracellular matrix (ECM) in the presence of soluble agonists/antagonists. Temporal signaling responses were measured with fluorophore-conjugated antibodies that recognize response-dependent epitopes by multiparametric flow cytometry. Using this approach we demonstrate that microenvironment-mimetic combinations of growth factors and extracellular matrix proteins generate distinct cellular signal networks that reveal unique cell signatures in normal and patient biopsy-derived neoplastic cells. C1 [Ertsas, Henriette Christie; Lorens, James B.] Univ Bergen, Ctr Canc Biomarkers, Dept Biomed, Bergen, Norway. [Nolan, Garry P.] Stanford Univ, Dept Microbiol & Immunol, Baxter Lab Stem Cell Biol, Stanford, CA 94305 USA. [LaBarge, Mark A.] Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. RP Lorens, JB (reprint author), Univ Bergen, Ctr Canc Biomarkers, Dept Biomed, Bergen, Norway. EM Jim.Lorens@uib.no FU Norwegian Cancer Society predoctoral fellowship; Norwegian Research Council; Norwegian Cancer Society; Helse Vest Health Authority FX We kindly thank Dr Iren Abrahamsen for important recommendations on the experimental protocols; Dr Martha Stampfer for contributing breast tissue from collected tissue samples and instructions in how to care for these cells; Marianne Enger and Sissel Vik Berge for technical assistance; Dr Line Bjorge at Kvinneklinikken for providing ovarian cancer patient ascites samples; and the peer-reviewers for helpful comments on the manuscript. H. E. was supported by a Norwegian Cancer Society predoctoral fellowship and travel grant. J. B. L. is supported by grants from the Norwegian Research Council, Norwegian Cancer Society and Helse Vest Health Authority. NR 33 TC 0 Z9 0 U1 2 U2 2 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1757-9694 EI 1757-9708 J9 INTEGR BIOL-UK JI Integr. Biol. PY 2017 VL 9 IS 2 BP 123 EP 134 DI 10.1039/c6ib00207b PG 12 WC Cell Biology SC Cell Biology GA EN2UF UT WOS:000395865000003 PM 28102399 ER PT J AU Que, EL Duncan, FE Bayer, AR Philips, SJ Roth, EW Bleher, R Gleber, SC Vogt, S Woodruff, TK O'Halloran, TV AF Que, Emily L. Duncan, Francesca E. Bayer, Amanda R. Philips, Steven J. Roth, Eric W. Bleher, Reiner Gleber, Sophie C. Vogt, Stefan Woodruff, Teresa K. O'Halloran, Thomas V. TI Zinc sparks induce physiochemical changes in the egg zona pellucida that prevent polyspermy SO INTEGRATIVE BIOLOGY LA English DT Article ID IN-VITRO MATURATION; MAMMALIAN OOCYTES; EMBRYONIC-DEVELOPMENT; CORTICAL REACTION; FOLLICULAR-FLUID; IMAGE-ANALYSIS; SPERM BINDING; MOUSE OOCYTES; HAMSTER EGG; ZP-N AB During fertilization or chemically-induced egg activation, the mouse egg releases billions of zinc atoms in brief bursts known as 'zinc sparks.' The zona pellucida (ZP), a glycoprotein matrix surrounding the egg, is the first structure zinc ions encounter as they diffuse away from the plasma membrane. Following fertilization, the ZP undergoes changes described as 'hardening', which prevent multiple sperm from fertilizing the egg and thereby establish a block to polyspermy. A major event in zona hardening is cleavage of ZP2 proteins by ovastacin; however, the overall physiochemical changes contributing to zona hardening are not well understood. Using X-ray fluorescence microscopy, transmission and scanning electron microscopy, and biological function assays, we tested the hypothesis that zinc release contributes to ZP hardening. We found that the zinc content in the ZP increases by 300% following activation and that zinc exposure modulates the architecture of the ZP matrix. Importantly, zinc-induced structural changes of the ZP have a direct biological consequence; namely, they reduce the ability of sperm to bind to the ZP. These results provide a paradigm-shifting model in which fertilization-induced zinc sparks contribute to the polyspermy block by altering conformations of the ZP matrix. This adds a previously unrecognized factor, namely zinc, to the process of ZP hardening. C1 [Que, Emily L.; Bayer, Amanda R.; Philips, Steven J.; Roth, Eric W.; Bleher, Reiner; Woodruff, Teresa K.; O'Halloran, Thomas V.] Northwestern Univ, Chem Life Proc Inst, 2170 North Campus Dr,Silverman 4611, Evanston, IL 60208 USA. [Duncan, Francesca E.; Woodruff, Teresa K.] Northwestern Univ, Dept Obstet & Gynecol, Feinberg Sch Med, 303 East Super St,Lurie 10-121, Chicago, IL 60611 USA. [Bayer, Amanda R.; O'Halloran, Thomas V.] Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. [Philips, Steven J.; Woodruff, Teresa K.; O'Halloran, Thomas V.] Northwestern Univ, Dept Mol Biosci, Evanston, IL 60208 USA. [Roth, Eric W.; Bleher, Reiner] Northwestern Univ, Atom & Nanoscale Characterizat Expt Ctr, Evanston, IL 60208 USA. [Gleber, Sophie C.; Vogt, Stefan] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA. RP Woodruff, TK; O'Halloran, TV (reprint author), Northwestern Univ, Chem Life Proc Inst, 2170 North Campus Dr,Silverman 4611, Evanston, IL 60208 USA.; Woodruff, TK (reprint author), Northwestern Univ, Dept Obstet & Gynecol, Feinberg Sch Med, 303 East Super St,Lurie 10-121, Chicago, IL 60611 USA.; O'Halloran, TV (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA.; Woodruff, TK; O'Halloran, TV (reprint author), Northwestern Univ, Dept Mol Biosci, Evanston, IL 60208 USA. EM tkw@northwestern.edu; t-ohalloran@northwestern.edu FU MRSEC program at the Materials Research Center [NSF DMR-1121262]; International Institute for Nanotechnology (IIN); State of Illinois, through the IIN; W. M. Keck Foundation; Chemistry of Life Processes Cornew Innovation Fund a SPARK from the Chicago Biomedical Consortium; National Institutes of Health [P01 HD021921, GM38784, GM115848, GM038784, U54P50HD076188, T32GM105538]; U.S. Department of Energy (DOE) Office of Science [DE-AC02-06CH11357] FX We thank the Oncofertility Academy programs (https://oncofertility.northwestern.edu/oncofertility-saturday-academies ) and science teacher Carole Namowicz and her students from Lindblom Math and Science Academy (Chicago, IL) for help with XFM experiments, Jurrien Dean for providing us with ZP2 antibody, and Luca Jovine for discussions of ZP3 structural data. Electron microscopy was performed in the EPIC facility (NUANCE CenterNorthwestern University), which has received support from the MRSEC program (NSF DMR-1121262) at the Materials Research Center; the International Institute for Nanotechnology (IIN); and the State of Illinois, through the IIN. This work was supported by a Medical Research Award from the W. M. Keck Foundation, the Chemistry of Life Processes Cornew Innovation Fund a SPARK Award from the Chicago Biomedical Consortium, and the National Institutes of Health (P01 HD021921, GM38784, GM115848, GM038784, U54P50HD076188, and T32GM105538). 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 88 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 1757-9694 EI 1757-9708 J9 INTEGR BIOL-UK JI Integr. Biol. PY 2017 VL 9 IS 2 BP 135 EP 144 DI 10.1039/c6ib00212a PG 10 WC Cell Biology SC Cell Biology GA EN2UF UT WOS:000395865000004 PM 28102396 ER PT J AU Graus, MS Neumann, AK Timlin, JA AF Graus, Matthew S. Neumann, Aaron K. Timlin, Jerilyn A. TI Hyperspectral fluorescence microscopy detects autofluorescent factors that can be exploited as a diagnostic method for Candida species differentiation SO JOURNAL OF BIOMEDICAL OPTICS LA English DT Article DE Candida albicans; Candida glabrata; Candida parapsilosis; autofluorescence; spectral analysis ID INVASIVE CANDIDIASIS; BLOOD CULTURES; MORTALITY; CELLS; INFECTIONS; RESISTANCE; GLABRATA; CANCER; IMAGES; TIME AB Fungi in the Candida genus are the most common fungal pathogens. They not only cause high morbidity and mortality but can also cost billions of dollars in healthcare. To alleviate this burden, early and accurate identification of Candida species is necessary. However, standard identification procedures can take days and have a large false negative error. The method described in this study takes advantage of hyperspectral confocal fluorescence microscopy, which enables the capability to quickly and accurately identify and characterize the unique autofluorescence spectra from different Candida species with up to 84% accuracy when grown in conditions that closely mimic physiological conditions. (C) The Authors. C1 [Graus, Matthew S.; Neumann, Aaron K.] Univ New Mexico, Dept Pathol, 1 Univ New Mexico,MSC08 4640, Albuquerque, NM 87131 USA. [Timlin, Jerilyn A.] Sandia Natl Labs, Dept Bioenergy & Def Technol, POB 5800,MS 0895, Albuquerque, NM 87185 USA. RP Neumann, AK (reprint author), Univ New Mexico, Dept Pathol, 1 Univ New Mexico,MSC08 4640, Albuquerque, NM 87131 USA. EM akneumann@salud.unm.edu OI Timlin, Jerilyn/0000-0003-2953-1721 FU National Institutes of Health (NIH) [AI007538]; NIH [P50GM085273, R01AI116894, 1-DP2-OD006673-01]; US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We appreciate the contributions of Michael Wester and the members of the Neumann lab. We also thank Michael Sinclair for use and maintenance of the hyperspectral confocal microscope and Howland D.T. Jones for the MCR software package. This work was supported by National Institutes of Health (NIH) Grant AI007538 (M.S.G), NIH Grant P50GM085273 supporting the Center for Spatiotemporal Modeling of Cell Signaling, NIH Grant R01AI116894 (A.K.N.), and NIH Director's New Innovator Award Program 1-DP2-OD006673-01 (J.A.T.). Sandia National Laboratories is a multiprogram laboratory that is managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration (contract No. DE-AC04-94AL85000). NR 30 TC 0 Z9 0 U1 0 U2 0 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 1083-3668 EI 1560-2281 J9 J BIOMED OPT JI J. Biomed. Opt. PD JAN PY 2017 VL 22 IS 1 AR 016002 DI 10.1117/1.JBO.22.1.016002 PG 6 WC Biochemical Research Methods; Optics; Radiology, Nuclear Medicine & Medical Imaging SC Biochemistry & Molecular Biology; Optics; Radiology, Nuclear Medicine & Medical Imaging GA EO0EH UT WOS:000396370600012 ER PT J AU Kaveevivitchai, W Huq, A Manthiram, A AF Kaveevivitchai, Watchareeya Huq, Ashfia Manthiram, Arumugam TI Microwave-assisted chemical insertion: a rapid technique for screening cathodes for Mg-ion batteries SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID RECHARGEABLE MAGNESIUM BATTERIES; ELECTROCHEMICAL ZINC INSERTION; STRUCTURAL-CHARACTERIZATION; POLYOL SYNTHESIS; CRYSTAL-STRUCTURE; CHEVREL PHASES; SECONDARY BATTERIES; ENERGY-STORAGE; VANADIUM-OXIDE; MGXMO6T8 T AB We report an ultrafast microwave-assisted solvothermal method for chemical insertion of Mg2+ ions into host materials using magnesium acetate [Mg(CH3COO)(2)] as a metal-ion source and diethylene glycol (DEG) as a reducing agent. For instance, up to 3 Mg ions per formula unit of a microporous host framework Mo2.5+yVO9+z could be inserted in as little as 30 min at 170-195 degrees C in air. This process is superior to the traditional method which involves the use of organometallic reagents, such as di-n-butylmagnesium [(C4H9)(2)Mg] and magnesium bis(2,6-di-tert-butylphenoxide) [Mg-(O-2,6-(Bu2C6H3)-C-t)(2)], and requires an inert atmosphere with extremely long reaction times. Considering the lack of robust electrolytes for Mg-ion batteries, this facile approach can be readily used as a rapid screening technique to identify potential Mg-ion electrode hosts without the necessity of fabricating electrodes and assembling electrochemical cells. Due to the mild reaction conditions, the overall structure and morphology of the Mg-ion inserted products are maintained and the compounds can be used successfully as a cathode in Mg-ion batteries. The combined synchrotron X-ray and neutron diffraction Rietveld analysis reveals the structure of the Mg-inserted compounds and gives an insight into the interactions between the Mg ions and the open-tunnel host framework. C1 [Kaveevivitchai, Watchareeya; Manthiram, Arumugam] Univ Texas Austin, Mat Sci & Engn Program, Austin, TX 78712 USA. [Kaveevivitchai, Watchareeya; Manthiram, Arumugam] Univ Texas Austin, Texas Mat Inst, Austin, TX 78712 USA. [Huq, Ashfia] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37831 USA. RP Manthiram, A (reprint author), Univ Texas Austin, Mat Sci & Engn Program, Austin, TX 78712 USA.; Manthiram, A (reprint author), Univ Texas Austin, Texas Mat Inst, Austin, TX 78712 USA. EM manth@austin.utexas.edu FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-SC0005397]; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC0206CH11357] FX This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under award number DE-SC0005397. The neutron diffraction measurement at the POWGEN beamline, Spallation Neutron Source (SNS), Oak Ridge National Laboratory (ORNL) was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. The authors appreciate the technical assistance from Dr Melanie Kirkham and Pamela Whitfield at the POWGEN, ORNL. Use of the Advanced Photon Source at the Argonne Nation Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC0206CH11357. We thank Dr Karalee Jarvis and Yubao Zhao for assistance with TEM data acquisition, Dr Shaofei Wang and Wang Hay Kan for the guidance on BVS calculation, and Michael Klein for assistance with Karl-Fischer analysis. NR 89 TC 0 Z9 0 U1 2 U2 2 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 5 BP 2309 EP 2318 DI 10.1039/c6ta09497j PG 10 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EM1JQ UT WOS:000395074300057 ER PT J AU Nelson, NC Wang, ZR Naik, P Manzano, JS Pruski, M Slowing, II AF Nelson, Nicholas C. Wang, Zhuoran Naik, Pranjali Manzano, J. Sebastian Pruski, Marek Slowing, Igor I. TI Phosphate modified ceria as a Bronsted acidic/redox multifunctional catalyst SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID NUCLEAR-MAGNETIC-RESONANCE; SELF-ASSEMBLED MONOLAYERS; OXYGEN STORAGE CAPACITY; MULTIPLE-QUANTUM NMR; SURFACE-CHEMISTRY; TRIMETHYL PHOSPHATE; SELECTIVE HYDROGENATION; PHOTOCATALYTIC ACTIVITY; GOETHITE NANOPARTICLES; ELECTRONIC-STRUCTURE AB Deposition of trimethylphosphate onto ceria followed by thermal treatment resulted in the formation of surface phosphates with retention of the ceria fluorite structure. The structural and chemical properties of the phosphate-functionalized ceria were studied using P-31 solid-state NMR, XPS, zeta titration, ammonia thermal desorption, pyridine adsorption, and model reactions. The introduction of phosphates generated Bronsted acid sites and decreased the number of Lewis acid sites on the surface. The relative amount of Lewis and Bronsted acids can be controlled by the amount of trimethylphosphate used in the synthesis. Upon deposition of Pd, the multifunctional material showed enhanced activity for the hydrogenolysis of eugenol and guaiacol compared to Pd on the unmodified ceria support. This was attributed to the cooperativity between the Lewis acid sites, which activate the substrate for dearomatization, and the redox/ Bronsted acid properties, which catalyze hydrogenolysis. C1 [Nelson, Nicholas C.; Wang, Zhuoran; Naik, Pranjali; Manzano, J. Sebastian; Pruski, Marek; Slowing, Igor I.] US DOE, Ames Lab, Ames, IA 50011 USA. [Nelson, Nicholas C.; Wang, Zhuoran; Naik, Pranjali; Manzano, J. Sebastian; Pruski, Marek; Slowing, Igor I.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. RP Slowing, II (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA.; Slowing, II (reprint author), Iowa State Univ, Dept Chem, Ames, IA 50011 USA. EM islowing@iastate.edu FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, through the Ames Laboratory Catalysis Science program; U.S. Department of Energy [DE-AC02-07CH11358] FX This research is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, through the Ames Laboratory Catalysis Science program. Application of the findings to lignin models was performed within the Laboratory Directed Research and Development Program (LDRD) of the Ames Laboratory. The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. NR 113 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 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 9 BP 4455 EP 4466 DI 10.1039/c6ta08703e PG 12 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EN3RR UT WOS:000395926100023 ER PT J AU Zhu, X Zhu, YH Tian, CC Jin, T Yang, XJ Jin, XB Li, CZ Wang, HL Liu, HL Dai, S AF Zhu, Xiang Zhu, Yihua Tian, Chengcheng Jin, Tian Yang, Xuejing Jin, Xianbo Li, Chunzhong Wang, Hualin Liu, Honglai Dai, Sheng TI Pyrolysis of conjugated nanoporous polycarbazoles to mesoporous N-doped carbon nanotubes as efficient electrocatalysts for the oxygen reduction reaction SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID HIGHLY-ACTIVE ELECTROCATALYSTS; METAL-FREE ELECTROCATALYSTS; CO2 CAPTURE; POROUS CARBON; GAS-STORAGE; NITROGEN; PERFORMANCE; NANOPARTICLES; CATALYSTS; FRAMEWORKS AB Developing new techniques for the synthesis of N-doped carbon nanotubes (N-CNTs) with high porosities and abundant N-doped active sites is significant for energy conversion and utilization. We report herein a novel non-CVD methodology that exploits a conjugated-nanoporous-polymer-driven, self-templated route toward a new family of highly N-doped carbon nanotubes. The utilization of a task-specific tubular nanoporous polycarbazole as a template maintains both high porosity and density of N-doped active sites, while simultaneously affording a hollow nanotube-like morphology of the final N-doped carbons. Attributed to these unique functionalities, the resultant N-CNT-based electrocatalyst exhibits a superior oxygen reduction reaction (ORR) activity with a half-wave potential of 0.88 V (vs. the reversible hydrogen electrode), higher long-term stability, and better methanol tolerance than commercial 20% Pt/C in alkaline media. More importantly, the ORR performance in an acidic medium exceeds that of the most previously reported non-precious carbonaceous catalysts. These findings could provide an alternative approach towards highly efficient non-precious N-CNT-based electrocatalysts for the ORR. C1 [Zhu, Xiang; Jin, Tian; Liu, Honglai] East China Univ Sci & Technol, Sch Chem & Mol Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China. [Zhu, Xiang; Tian, Chengcheng; Jin, Xianbo; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Zhu, Yihua; Li, Chunzhong] East China Univ Sci & Technol, Sch Mat Sci & Engn, Key Lab Ultrafine Mat, Minist Educ, Shanghai 200237, Peoples R China. [Yang, Xuejing; Wang, Hualin] East China Univ Sci & Technol, State Environm Protect Key Lab Environm Risk Asse, Shanghai 200237, Peoples R China. [Dai, Sheng] Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA. RP Zhu, X; Liu, HL (reprint author), East China Univ Sci & Technol, Sch Chem & Mol Engn, State Key Lab Chem Engn, Shanghai 200237, Peoples R China.; Zhu, X; Dai, S (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.; Dai, S (reprint author), Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA. EM zhuxiang.ecust@gmail.com; hlliu@ecust.edu.cn; dais@ornl.gov OI , Sheng/0000-0002-8046-3931 FU National Natural Science Foundation of China [91334203, 21376074, 21507030]; Ministry of Education of China [B08021]; Fundamental Research Funds for the Central Universities; Fund of Chinese Post-doctoral Community [200-5R-1507]; Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, US Department of Energy FX This work is supported by the National Natural Science Foundation of China (No. 91334203, 21376074 and 21507030), the 111 Project of Ministry of Education of China (No. B08021), the Fundamental Research Funds for the Central Universities and the Fund of Chinese Post-doctoral Community (200-5R-1507). C. T. and S. D. were supported financially by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, US Department of Energy. NR 49 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 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 9 BP 4507 EP 4512 DI 10.1039/c6ta09604b PG 6 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EN3RR UT WOS:000395926100028 ER PT J AU Vassilaras, P Kwon, DH Dacek, ST Shi, T Seo, DH Ceder, G Kim, JC AF Vassilaras, Plousia Kwon, Deok-Hwang Dacek, Stephen T. Shi, Tan Seo, Dong-Hwa Ceder, Gerbrand Kim, Jae Chul TI Electrochemical properties and structural evolution of O3-type layered sodium mixed transition metal oxides with trivalent nickel SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID NA-ION BATTERIES; CATHODE MATERIALS; LITHIUM BATTERIES; HIGH-POWER; 1ST-PRINCIPLES CALCULATIONS; RECHARGEABLE BATTERIES; ELECTRODE MATERIALS; POSITIVE ELECTRODE; HIGH-ENERGY; INTERCALATION AB The electrochemical properties of NaNi0.5Co0.5O2 and NaNi0.5Fe0.5O2 and their structural transitions as a function of Na extraction associated with redox reactions are investigated in this work. Synthesized in the O3-type layered structure, both materials show reasonable electrochemical activities at room temperature, delivering approximately 0.5 Na per formula unit at C/10 discharge. More Na can be reversibly cycled in NaNi0.5Co0.5O2 at elevated temperature and/or in an extended voltage window, while NaNi0.5Fe0.5O2 shows significant capacity fading at a high voltage cutoff which is likely due to Fe4+ migration. In situ X-ray diffraction shows that the structural changes in the two materials upon desodiation are very different. NaNi0.5Co0.5O2 goes through many different two-phase reactions including three different O3-type and three different P3-type structures during cycling, producing a voltage profile with multiple plateau-like features. In contrast, NaNi0.5Fe0.5O2 has a smooth voltage profile and shows the typical O3-P3 phase transition without lattice distortion seen in other materials. This different structural evolution upon desodiation and re-sodiation can be explained by the electronic structure of the mixed transition metals and how it perturbs the ordering between Na ions differently. C1 [Vassilaras, Plousia; Dacek, Stephen T.; Ceder, Gerbrand] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Kwon, Deok-Hwang; Shi, Tan; Seo, Dong-Hwa; Ceder, Gerbrand] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Ceder, Gerbrand; Kim, Jae Chul] Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA. RP Kim, JC (reprint author), Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA. EM jckim@lbl.gov FU Samsung Advanced Institute of Technology; National Science Foundation [ACI-1053575]; Office of Science of the US Department of Energy [DE-C02-05CH11231] FX This work was funded by the Samsung Advanced Institute of Technology. We used computational assets of the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant no. ACI-1053575. We also utilized resources of the National Energy Research Scientific Computing Center (NERSC) and Molecular Foundry at Lawrence Berkeley National Laboratory, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under contract no. DE-C02-05CH11231. NR 89 TC 0 Z9 0 U1 2 U2 2 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 9 BP 4596 EP 4606 DI 10.1039/c6ta09220a PG 11 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EN3RR UT WOS:000395926100038 ER PT J AU Kurnia, F Liu, CL Liu, GQ Vasudevan, RK Yang, SM Kalinin, SV Valanoor, N Hart, JN AF Kurnia, Fran Liu, Chunli Liu, Guangqing Vasudevan, Rama K. Yang, Sang Mo Kalinin, Sergei V. Valanoor, Nagarajan Hart, Judy N. TI Localised nanoscale resistive switching in GaP thin films with low power consumption SO JOURNAL OF MATERIALS CHEMISTRY C LA English DT Article ID HETERO-EPITAXIAL GROWTH; CORE-SHELL NANOWIRES; MEMORY; RESISTANCE; TRANSITION; BIPOLAR AB Nanoscale localisation of the electroforming-free resistive switching (RS) behaviour in polycrystalline GaP thin films has been observed for the first time. A combination of conductive atomic force microscopy and first-order reversal curve current-voltage measurements indicated that the grain boundaries are the preferred sites for the formation of the conductive switching filaments. It is proposed, based on TEM and XPS results, that local electrochemical migration of Ga ions along the grain boundaries plays a critical role in the switching mechanism. In the low-resistance (ON) state, the conduction mechanism was found to be the space-charge-limited current mechanism, while the high-resistance (OFF) state was governed by the Frenkel-Poole mechanism. A high OFF/ON resistance ratio (similar to 10(4)) and lower power consumption than current RS devices, in addition to the easy integration of GaP with silicon substrates, make these GaP films promising for future applications in future non-volatile resistive random access memory (RRAM). C1 [Kurnia, Fran; Liu, Guangqing; Valanoor, Nagarajan; Hart, Judy N.] UNSW Sydney, Sch Mat Sci & Engn, Sydney, NSW 2052, Australia. [Liu, Chunli] Hankuk Univ Foreign Studies, Dept Phys, Yongin 449791, South Korea. [Liu, Chunli] Hankuk Univ Foreign Studies, Oxide Res Ctr, Yongin 449791, South Korea. [Vasudevan, Rama K.; Yang, Sang Mo; Kalinin, Sergei V.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Yang, Sang Mo] Sookmyung Womens Univ, Dept Phys, Seoul 04310, South Korea. RP Hart, JN (reprint author), UNSW Sydney, Sch Mat Sci & Engn, Sydney, NSW 2052, Australia. EM j.hart@unsw.edu.au FU Australian Nanotechnology Network (ANN) FX We thank the Australian Microscopy and Microanalysis Research Facility (AMMRF, UNSW), and Electron Microscope Unit (EMU, UNSW) for technical assistance. We acknowledge funding through an Overseas Travel Fellowship from the Australian Nanotechnology Network (ANN). The scanning probe microscopy experiments were supported by and conducted at the Center for Nanophase Materials Sciences (RKV, SMY, SVK), which is a US DoE Office of Science User Facility (CNMS proposal number: CNMS2016-153). NR 45 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 2050-7526 EI 2050-7534 J9 J MATER CHEM C JI J. Mater. Chem. C PY 2017 VL 5 IS 8 BP 2153 EP 2159 DI 10.1039/c6tc04895a PG 7 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA EN5MC UT WOS:000396048600034 ER PT J AU Tung, DC Lippold, JC AF Tung, David C. Lippold, John C. TI Residual stress driven cracking in superalloy weldments SO MATERIALS AT HIGH TEMPERATURES LA English DT Article DE Nickel based superalloys; residual stress; fracture; grain boundaries; precipitation AB Superalloy weldments are normally given post weld heat treatments to homogenize the weld metal microstructure, relieve residual stress, and precipitate strengthening phases. The relationship between microstructure and post weld heat treatment is easily studied; it is less straightforward to study the effects of post weld heat treatment on residual stress relaxation. Using a self-restrained testing procedure, a relatively simple approach was used to investigate the effects of microstructure and post-weld heat treatment on cracking during residual stress relaxation. Candidate superalloys for Advanced Ultra Supercritical steam plants were studied. It was found that cracking due to residual stress relaxation is primarily dependent on grain size, and in cases of intermediate grain size, intragranular precipitation is a controlling factor. These results are in agreement with traditional stress relaxation cracking theories. C1 [Tung, David C.] Ohio State Univ, Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Lippold, John C.] Ohio State Univ, Dept Welding Engn, Columbus, OH 43210 USA. RP Tung, DC (reprint author), Ohio State Univ, Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM dctung@lanl.gov FU Babcock Wilcox Company FX This work was supported by the Babcock & Wilcox Company. NR 17 TC 0 Z9 0 U1 3 U2 3 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 0960-3409 EI 1878-6413 J9 MATER HIGH TEMP JI Mater. High Temp. PY 2017 VL 34 IS 3 BP 186 EP 193 DI 10.1080/09603409.2016.1271763 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA EN5JI UT WOS:000396041100006 ER PT J AU Meng, XB Wang, XW Geng, DS Ozgit-Akgun, C Schneider, N Elam, JW AF Meng, Xiangbo Wang, Xinwei Geng, Dongsheng Ozgit-Akgun, Cagla Schneider, Nathanaelle Elam, Jeffrey W. TI Atomic layer deposition for nanomaterial synthesis and functionalization in energy technology SO MATERIALS HORIZONS LA English DT Review ID LIGHT-EMITTING-DIODES; SENSITIZED SOLAR-CELLS; LITHIUM-ION BATTERIES; THIN-FILM ENCAPSULATION; TEMPERATURE FUEL-CELLS; CORE-SHELL NANOWIRES; OF-THE-ART; BUFFER LAYER; ZINC-OXIDE; ULTRAVIOLET ELECTROLUMINESCENCE AB Atomic layer deposition (ALD) has been receiving more and more research attention in the past few decades, ascribed to its unrivaled capabilities in controlling material growth with atomic precision, manipulating novel nanostructures, tuning material composition, offering multiple choices in terms of crystallinity, and producing conformal and uniform film coverage, as well as its suitability for thermally sensitive substrates. These unique characteristics have made ALD an irreplaceable tool and research approach for numerous applications. In this review, we summarize the recent advances of ALD in several important areas including rechargeable secondary batteries, fuel cells, solar cells, and optoelectronics. With this review, we expect to exhibit ALD's versatile potential in providing unique solutions to various technical challenges and also hope to further expand ALD's applications in emerging areas. C1 [Meng, Xiangbo] Univ Arkansas, Dept Mech Engn, Fayetteville, AR 72701 USA. [Wang, Xinwei] Peking Univ, Shenzhen Grad Sch, Sch Adv Mat, Shenzhen 518055, Peoples R China. [Geng, Dongsheng] Univ Sci & Technol Beijing, Sch Math & Phys, Ctr Green Innovat, Beijing 100083, Peoples R China. [Ozgit-Akgun, Cagla] ASELSAN Inc, Microelect Guidance & Electroopt Business Sect, TR-06750 Ankara, Turkey. [Schneider, Nathanaelle] EDF CNRS Chim ParisTech, UMR 7174, IRDEP, F-78401 Chatou, France. [Schneider, Nathanaelle] Inst Photovolta Ile France IPVF, F-92160 Antony, France. [Elam, Jeffrey W.] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA. RP Meng, XB (reprint author), Univ Arkansas, Dept Mech Engn, Fayetteville, AR 72701 USA. EM xbmeng@uark.edu; wangxw@pkusz.edu.cn; dgeng@ustb.edu.cn; cakgun@aselsan.com.tr; n.schneider@chimie-paristech.fr; jelam@anl.gov OI Geng, Dongsheng/0000-0003-0910-8985; Meng, Xiangbo/0000-0002-4631-7260 FU Center for Electrochemical Energy Science; Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences; U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Center for Advanced Surface Engineering, under the National Science Foundation [IIA-1457888]; Arkansas EPSCoR Program, ASSET III; University of Arkansas, Fayetteville, AR, USA; NSFC [51672011]; Guangdong Natural Science Funds [2015A030306036]; Shenzhen Science and Technology Innovation Committee [KQCX20150327093155293] FX The work by X.M. and J.W.E. was supported as part of the Center for Electrochemical Energy Science, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. Use of the Center for Nanoscale Materials, an Office of Science user facility, was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. X.M. acknowledges partial support from the Center for Advanced Surface Engineering, under the National Science Foundation Grant No. IIA-1457888 and the Arkansas EPSCoR Program, ASSET III. X.M. also appreciates the financial research support from the University of Arkansas, Fayetteville, AR, USA. X.W. would like to thank the financial support from NSFC (Grant No. 51672011), Guangdong Natural Science Funds for Distinguished Young Scholar (Grant No. 2015A030306036), and Shenzhen Science and Technology Innovation Committee (Grant No. KQCX20150327093155293). NR 296 TC 0 Z9 0 U1 12 U2 12 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2051-6347 EI 2051-6355 J9 MATER HORIZ JI Mater. Horizons PY 2017 VL 4 IS 2 BP 133 EP 154 DI 10.1039/c6mh00521g PG 22 WC Chemistry, Multidisciplinary; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EN6EV UT WOS:000396098200003 ER PT J AU Prodius, D Smetana, V Steinberg, S Wilk-Kozubek, M Mudryk, Y Pecharsky, VK Mudring, AV AF Prodius, D. Smetana, V. Steinberg, S. Wilk-Kozubek, M. Mudryk, Y. Pecharsky, V. K. Mudring, A. -V. TI Breaking the paradigm: record quindecim charged magnetic ionic liquids SO MATERIALS HORIZONS LA English DT Article ID HOMOLEPTIC BIS(TRIFLUOROMETHANESULFONYL)AMIDE COMPLEX; NEAR-INFRARED LUMINESCENCE; SOFT MATERIALS; ANION; HETEROCYCLES; CATALYSIS; CRYSTALS AB A family of bis(trifluoromethanesulfonyl) amide-based ionic liquids of composition [RE5(C2H5-C3H3N2-CH2COO)(16)(H2O)(8)](Tf2N)(15)(RE = Er, Ho, Tm; C3H3N2 imidazolium moiety) featuring the cationic, record quindecim {15+} charged pentanuclear rare earth (RE)-containing ion [RE5(C2H5-C3H3N2-CH2COO)(16)(H2O)(8)](15+) has been synthesized and characterized. In addition, due to the presence of rare earth ions, these ionic liquids show a response tomagnetic fields with the highest effective magnetic moment observed so far for an ionic liquid and are rare examples of ionic liquids showing luminescence in the near-infrared. These ionic liquids also were successfully employed in a three-component synthesis of 2-pyrrolo-3'-yloxindole with an extremely low (<0.035 mol%) catalyst loading rate. C1 [Prodius, D.; Smetana, V.; Steinberg, S.; Wilk-Kozubek, M.; Mudryk, Y.; Pecharsky, V. K.; Mudring, A. -V.] US DOE, Ames Lab, Ames, IA 50011 USA. [Prodius, D.; Smetana, V.; Steinberg, S.; Wilk-Kozubek, M.; Mudryk, Y.; Pecharsky, V. K.; Mudring, A. -V.] Crit Mat Inst, Ames, IA 50011 USA. [Wilk-Kozubek, M.; Pecharsky, V. K.; Mudring, A. -V.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. [Steinberg, S.] Rhein Westfal TH Aachen, Inst Inorgan Chem, Aachen, Germany. [Wilk-Kozubek, M.] Wroclaw Res Ctr EIT, Dept Nanotechnol, 147 Stablowicka St, PL-54066 Wroclaw, Poland. RP Mudring, AV (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA.; Mudring, AV (reprint author), Crit Mat Inst, Ames, IA 50011 USA.; Mudring, AV (reprint author), Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. EM mudring@iastate.edu OI Mudring, Anja/0000-0002-2800-1684; Smetana, Volodymyr/0000-0003-0763-1457 FU NSF [CHE-1465071]; Critical Materials Institute; Energy Innovation Hub - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office; Division of Materials Science and Engineering, Basic Energy Sciences Programs, Office of Science of the US Department of Energy [DE-AC02-07CH11358]; Iowa State University FX Financial support from the NSF (CHE-1465071) for the development and synthesis of materials is gratefully acknowledged. Crystallographic studies were supported by the Critical Materials Institute, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office. Magnetic property measurements and crystallographic studies were supported by the Division of Materials Science and Engineering, Basic Energy Sciences Programs, Office of Science of the US Department of Energy under contract No. DE-AC02-07CH11358 with Iowa State University. The authors gratefully acknowledge Dr Oleksandr Dolotko and Dr Tarek Alammar (AmesLab) for their assistance with the powder X-ray diffraction analysis and photoluminescence experiments, and Dr Valeriu Mereacre (KIT, Karlsruhe/Germany) for helpful discussions on the magnetic part of this work. NR 60 TC 1 Z9 1 U1 0 U2 0 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2051-6347 EI 2051-6355 J9 MATER HORIZ JI Mater. Horizons PY 2017 VL 4 IS 2 BP 217 EP 221 DI 10.1039/c6mh00468g PG 5 WC Chemistry, Multidisciplinary; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA EN6EV UT WOS:000396098200006 ER PT J AU Mehta-Kolte, MG Loutey, D Wang, OW Youngblut, MD Hubbard, CG Wetmore, KM Conrad, ME Coates, JD AF Mehta-Kolte, Misha G. Loutey, Dana Wang, Ouwei Youngblut, Matthew D. Hubbard, Christopher G. Wetmore, Kelly M. Conrad, Mark E. Coates, John D. TI Mechanism of H2S Oxidation by the Dissimilatory Perchlorate-Reducing Microorganism Azospira suillum PS SO MBIO LA English DT Article ID NADH-QUINONE OXIDOREDUCTASES; HYDROGEN-SULFIDE; SULFUR OXIDATION; REDUCTASE SQR; RNA-SEQ; BACTERIA; (PER)CHLORATE; IRON; STRESS; FRACTIONATION AB The genetic and biochemical basis of perchlorate-dependent H2S oxidation (PSOX) was investigated in the dissimilatory perchlorate-reducing microorganism (DPRM) Azospira suillum PS (PS). Previously, it was shown that all known DPRMs innately oxidize H2S, producing elemental sulfur (S-o). Although the process involving PSOX is thermodynamically favorable (Delta G(circle r) = -206 kJ . mol (-1) H2S), the underlying biochemical and genetic mechanisms are currently unknown. Interestingly, H2S is preferentially utilized over physiological electron donors such as lactate or acetate although no growth benefit is obtained from the metabolism. Here, we determined that PSOX is due to a combination of enzymatic and abiotic interactions involving reactive intermediates of perchlorate respiration. Using various approaches, including barcode analysis by sequencing (Bar-seq), transcriptome sequencing (RNA-seq), and proteomics, along with targeted mutagenesis and biochemical characterization, we identified all facets of PSOX in PS. In support of our proposed model, deletion of identified upregulated PS genes traditionally known to be involved in sulfur redox cycling (e.g., Sox, sulfide:quinone reductase [SQR]) showed no defect in PSOX activity. Proteomic analysis revealed differential abundances of a variety of stress response metal efflux pumps and divalent heavy-metal transporter proteins, suggesting a general toxicity response. Furthermore, in vitro biochemical studies demonstrated direct PSOX mediated by purified perchlorate reductase (PcrAB) in the absence of other electron transfer proteins. The results of these studies support a model in which H2S oxidation is mediated by electron transport chain short-circuiting in the periplasmic space where the PcrAB directly oxidizes H2S to S-o. The biogenically formed reactive intermediates (ClO2 (-) and O-2) subsequently react with additional H2S, producing polysulfide and So as end products. IMPORTANCE Inorganic sulfur compounds are widespread in nature, and microorganisms are central to their transformation, thereby playing a key role in the global sulfur cycle. Sulfur oxidation is mediated by a broad phylogenetic diversity of microorganisms, including anoxygenic phototrophs and either aerobic or anaerobic chemotrophs coupled to oxygen or nitrate respiration, respectively. Recently, perchlorate-respiring microorganisms were demonstrated to be innately capable of sulfur oxidation regardless of their phylogenetic affiliation. As recognition of the prevalence of these organisms intensifies, their role in global geochemical cycles is being queried. This is further highlighted by the recently recognized environmental pervasiveness of perchlorate not only across Earth but also throughout our solar system. The inferred importance of this metabolism not only is that it is a novel and previously unrecognized component of the global sulfur redox cycle but also is because of the recently demonstrated applicability of perchlorate respiration in the control of biogenic sulfide production in engineered environments such as oil reser-voirs and wastewater treatment facilities, where excess H2S represents a significant environmental, process, and health risk, with associated costs approximating $90 billion annually. C1 [Mehta-Kolte, Misha G.; Loutey, Dana; Wang, Ouwei; Youngblut, Matthew D.; Wetmore, Kelly M.; Coates, John D.] Univ Calif Berkeley, Energy Biosci Inst, Berkeley, CA 94720 USA. [Wang, Ouwei; Coates, John D.] Univ Calif Berkeley, Plant & Microbial Biol Dept, Berkeley, CA 94720 USA. [Hubbard, Christopher G.; Conrad, Mark E.] Lawrence Berkeley Natl Lab, Earth & Environm Sci Area, Berkeley, CA USA. RP Coates, JD (reprint author), Univ Calif Berkeley, Energy Biosci Inst, Berkeley, CA 94720 USA. EM jdcoates@berkeley.edu FU Energy Biosciences Institute, Berkeley, CA FX Funding supporting the research on sulfur oxidation coupled to perchlorate reduction in the laboratory of J. D. Coates was provided by the Energy Biosciences Institute, Berkeley, CA. NR 49 TC 0 Z9 0 U1 4 U2 4 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 2150-7511 J9 MBIO JI mBio PD JAN-FEB PY 2017 VL 8 IS 1 AR e02023- 16 DI 10.1128/mBio.02023-16 PG 16 WC Microbiology SC Microbiology GA EN2JE UT WOS:000395835000042 ER PT J AU Olm, MR Butterfield, CN Copeland, A Boles, TC Thomas, BC Banfield, JF AF Olm, Matthew R. Butterfield, Cristina N. Copeland, Alex Boles, T. Christian Thomas, Brian C. Banfield, Jillian F. TI The Source and Evolutionary History of a Microbial Contaminant Identified Through Soil Metagenomic Analysis SO MBIO LA English DT Article ID BACILLUS-ANTHRACIS; ESCHERICHIA-COLI; SEQUENCING DATA; UNITED-STATES; DIVERSITY; BACTERIA; OUTBREAK; GENOMES; SAMPLES; THOUSANDS AB In this study, strain-resolved metagenomics was used to solve a mystery. A 6.4-Mbp complete closed genome was recovered from a soil metagenome and found to be astonishingly similar to that of Delftia acidovorans SPH-1, which was isolated in Germany a decade ago. It was suspected that this organism was not native to the soil sample because it lacked the diversity that is characteristic of other soil organisms; this suspicion was confirmed when PCR testing failed to detect the bacterium in the original soil samples. D. acidovorans was also identified in 16 previously published metagenomes from multiple environments, but detailed-scale single nucleotide polymorphism analysis grouped these into five distinct clades. All of the strains indicated as contaminants fell into one clade. Fragment length anomalies were identified in paired reads mapping to the contaminant clade genotypes only. This finding was used to establish that the DNA was present in specific size selection reagents used during sequencing. Ultimately, the source of the contaminant was identified as bacterial biofilms growing in tubing. On the basis of direct measurement of the rate of fixation of mutations across the period of time in which contamination was occurring, we estimated the time of separation of the contaminant strain from the genomically sequenced ancestral population within a factor of 2. This research serves as a case study of high-resolution microbial forensics and strain tracking accomplished through metagenomics-based comparative genomics. The specific case reported here is unusual in that the study was conducted in the background of a soil metagenome and the conclusions were confirmed by independent methods. IMPORTANCE It is often important to determine the source of a microbial strain. Examples include tracking a bacterium linked to a disease epidemic, contaminating the food supply, or used in bioterrorism. Strain identification and tracking are generally approached by using cultivation-based or relatively nonspecific gene fingerprinting methods. Genomic methods have the ability to distinguish strains, but this approach typically has been restricted to isolates or relatively low-complexity communities. We demonstrate that strain-resolved metagenomics can be applied to extremely complex soil samples. We genotypically defined a soil-associated bacterium and identified it as a contaminant. By linking together snapshots of the bacterial genome over time, it was possible to estimate how long the contaminant had been diverging from a likely source population. The results are congruent with the derivation of the bacterium from a strain isolated in Germany and sequenced a decade ago and highlight the utility of metagenomics in strain tracking. C1 [Olm, Matthew R.; Butterfield, Cristina N.; Thomas, Brian C.; Banfield, Jillian F.] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Copeland, Alex] Joint Genome Inst, Walnut Creek, CA USA. [Boles, T. Christian] Sage Sci Inc, Beverly, MA USA. RP Banfield, JF (reprint author), Univ Calif Berkeley, Berkeley, CA 94720 USA. EM jbanfield@berkeley.edu FU Office of Science, Office of Biological and Environmental Research, U.S. Department of Energy [DOE-SC10010566]; U.S. Department of Energy Joint Genome Institute [DE-AC02-05CH11231]; National Science Foundation Graduate Research Fellowship [DGE 1106400] FX This work was supported by the Office of Science, Office of Biological and Environmental Research, U.S. Department of Energy (grant DOE-SC10010566). The sequencing was conducted by the U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility, and Lawrence Berkeley National Laboratory under contract DE-AC02-05CH11231. This material is based upon work supported by the National Science Foundation Graduate Research Fellowship under grant no. DGE 1106400. NR 60 TC 0 Z9 0 U1 1 U2 1 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 2150-7511 J9 MBIO JI mBio PD JAN-FEB PY 2017 VL 8 IS 1 AR e01969-16 DI 10.1128/mBio.01969-16 PG 12 WC Microbiology SC Microbiology GA EN2JE UT WOS:000395835000052 ER PT J AU Wu, VW Dana, CM Iavarone, AT Clark, DS Glass, NL AF Wu, Vincent W. Dana, Craig M. Iavarone, Anthony T. Clark, Douglas S. Glass, N. Louise TI Identification of Glutaminyl Cyclase Genes Involved in Pyroglutamate Modification of Fungal Lignocellulolytic Enzymes SO MBIO LA English DT Article ID N-TERMINAL PYROGLUTAMATE; DIPEPTIDYL PEPTIDASE IV; NEUROSPORA-CRASSA; TRICHODERMA-REESEI; CRYSTAL-STRUCTURE; 3-DIMENSIONAL STRUCTURE; FILAMENTOUS FUNGUS; CELLULASE ACTIVITY; SYSTEMS-ANALYSIS; CATALYTIC CORE AB The breakdown of plant biomass to simple sugars is essential for the production of second-generation biofuels and high-value bioproducts. Currently, enzymes produced from filamentous fungi are used for deconstructing plant cell wall polysaccharides into fermentable sugars for biorefinery applications. A post-translational N-terminal pyroglutamate modification observed in some of these enzymes occurs when N-terminal glutamine or glutamate is cyclized to form a five-membered ring. This modification has been shown to confer resistance to thermal denaturation for CBH-1 and EG-1 cellulases. In mammalian cells, the formation of pyroglutamate is catalyzed by glutaminyl cyclases. Using the model filamentous fungus Neurospora crassa, we identified two genes (qc-1 and qc-2) that encode proteins homologous to mammalian glutaminyl cyclases. We show that qc-1 and qc-2 are essential for catalyzing the formation of an N-terminal pyroglutamate on CBH-1 and GH5-1. CBH-1 and GH5-1 produced in a Delta qc-1 Delta qc-2 mutant, and thus lacking the N-terminal pyroglutamate modification, showed greater sensitivity to thermal denaturation, and for GH5-1, susceptibility to proteolytic cleavage. QC-1 and QC-2 are endoplasmic reticulum (ER)-localized proteins. The pyroglutamate modification is predicted to occur in a number of additional fungal proteins that have diverse functions. The identification of glutaminyl cyclases in fungi may have implications for production of lignocellulolytic enzymes, heterologous expression, and biotechnological applications revolving around protein stability. IMPORTANCE Pyroglutamate modification is the post-translational conversion of N-terminal glutamine or glutamate into a cyclized amino acid derivative. This modification is well studied in animal systems but poorly explored in fungal systems. In Neurospora crassa, we show that this modification takes place in the ER and is catalyzed by two well-conserved enzymes, ubiquitously conserved throughout the fungal kingdom. We demonstrate that the modification is important for the structural stability and aminopeptidase resistance of CBH-1 and GH5-1, two important cellulase enzymes utilized in industrial plant cell wall deconstruction. Many additional fungal proteins predicted in the genome of N. crassa and other filamentous fungi are predicted to carry an N-terminal pyroglutamate modification. Pyroglutamate addition may also be a useful way to stabilize secreted proteins and peptides, which can be easily produced in fungal production systems. C1 [Wu, Vincent W.; Glass, N. Louise] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. [Wu, Vincent W.; Dana, Craig M.; Clark, Douglas S.; Glass, N. Louise] Univ Calif Berkeley, Energy Biosci Inst, Berkeley, CA 94720 USA. [Dana, Craig M.; Clark, Douglas S.] Univ Calif Berkeley, Chem & Biomol Engn, Berkeley, CA 94720 USA. [Iavarone, Anthony T.] Univ Calif Berkeley, QB3 Chem Mass Spectrometry Facil, Berkeley, CA 94720 USA. [Glass, N. Louise] Lawrence Berkeley Natl Lab, Berkeley, CA USA. RP Glass, NL (reprint author), Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA.; Glass, NL (reprint author), Univ Calif Berkeley, Energy Biosci Inst, Berkeley, CA 94720 USA.; Glass, NL (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA USA. EM Lglass@berkeley.edu FU Energy Biosciences Institute; National Institutes of Health [1S10OD020062-01] FX This work was supported by a grant from the Energy Biosciences Institute to N.L.G. and D.S.C. The QB3/Chemistry Mass Spectrometry Facility at the University of California Berkeley receives support from the National Institutes of Health (grant 1S10OD020062-01). NR 59 TC 0 Z9 0 U1 3 U2 3 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 2150-7511 J9 MBIO JI mBio PD JAN-FEB PY 2017 VL 8 IS 1 AR e02231-16 DI 10.1128/mBio.02231-16 PG 13 WC Microbiology SC Microbiology GA EN2JE UT WOS:000395835000085 ER PT J AU Pathi, P Peer, A Biswas, R AF Pathi, Prathap Peer, Akshit Biswas, Rana TI Nano-Photonic Structures for Light Trapping in Ultra-Thin Crystalline Silicon Solar Cells SO NANOMATERIALS LA English DT Article DE nano-photonics; solar cell; light-trapping; scattering ID FUNDAMENTAL LIMIT; BROAD-BAND; EFFICIENCY; GRATINGS AB Thick wafer-silicon is the dominant solar cell technology. It is of great interest to develop ultra-thin solar cells that can reduce materials usage, but still achieve acceptable performance and high solar absorption. Accordingly, we developed a highly absorbing ultra-thin crystalline Si based solar cell architecture using periodically patterned front and rear dielectric nanocone arrays which provide enhanced light trapping. The rear nanocones are embedded in a silver back reflector. In contrast to previous approaches, we utilize dielectric photonic crystals with a completely flat silicon absorber layer, providing expected high electronic quality and low carrier recombination. This architecture creates a dense mesh of wave-guided modes at near-infrared wavelengths in the absorber layer, generating enhanced absorption. For thin silicon (<2 m) and 750 nm pitch arrays, scattering matrix simulations predict enhancements exceeding 90%. Absorption approaches the Lambertian limit at small thicknesses (<10 m) and is slightly lower (by similar to 5%) at wafer-scale thicknesses. Parasitic losses are similar to 25% for ultra-thin (2 m) silicon and just 1%-2% for thicker (>100 m) cells. There is potential for 20 m thick cells to provide 30 mA/cm(2) photo-current and >20% efficiency. This architecture has great promise for ultra-thin silicon solar panels with reduced material utilization and enhanced light-trapping. C1 [Pathi, Prathap] Iowa State Univ, Microelect Res Ctr, Ames Lab, Ames, IA 50011 USA. [Pathi, Prathap] CSIR Natl Phys Lab, Silicon Solar Cell Div, Dr KS Krishnan Rd, New Delhi 110012, India. [Peer, Akshit] Iowa State Univ, Ames Lab, Microelect Res Ctr, Dept Elect & Comp Engn, Ames, IA 50011 USA. [Biswas, Rana] Iowa State Univ, Ames Lab, Microelect Res Ctr, Dept Phys & Astron,Dept Elect & Comp Engn, Ames, IA 50011 USA. RP Biswas, R (reprint author), Iowa State Univ, Ames Lab, Microelect Res Ctr, Dept Phys & Astron,Dept Elect & Comp Engn, Ames, IA 50011 USA. EM prathap@nplindia.org; apeer@iastate.edu; biswasr@iastate.edu FU U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Science and Engineering Division; U.S. DOE by Iowa State University [DE-AC02-07CH11358]; IUSSTF (Indo-US Science and Technology Forum); DST (Department of Science & Technology), Govt. of India, under the BASE (Bhaskara Advanced Solar Energy) Fellowship program [2014/F-3/Prathap Pathi]; Office of Science of the U.S. DOE [DE-AC02-05CH11231] FX This work was supported (in part, Rana Biswas, Akshit Peer) by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Science and Engineering Division. The research was performed at Ames Laboratory, which is operated for the U.S. DOE by Iowa State University under contract # DE-AC02-07CH11358. This work was also supported (in part, Prathap Pathi) by the IUSSTF (Indo-US Science and Technology Forum) and DST (Department of Science & Technology), Govt. of India, under the BASE (Bhaskara Advanced Solar Energy) Fellowship program (Award No. 2014/F-3/Prathap Pathi). The research used resources at the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. DOE under Contract No. DE-AC02-05CH11231. NR 44 TC 0 Z9 0 U1 2 U2 2 PU MDPI AG PI BASEL PA ST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLAND SN 2079-4991 J9 NANOMATERIALS-BASEL JI Nanomaterials PD JAN PY 2017 VL 7 IS 1 DI 10.3390/nano7010017 PG 16 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EM6VT UT WOS:000395451300016 ER PT J AU Keenan, TF Niinemets, U AF Keenan, Trevor F. Niinemets, Uelo TI Global leaf trait estimates biased due to plasticity in the shade SO NATURE PLANTS LA English DT Article ID WITHIN-CANOPY VARIATION; ECONOMICS SPECTRUM; PHOTOSYNTHETIC CAPACITY; FUNCTIONAL TRAITS; AREA; MASS; METAANALYSIS; NITROGEN; DENSITY; TEMPERATE AB The study of leaf functional trait relationships, the so-called leaf economics spectrum(1,2), is based on the assumption of high-light conditions (as experienced by sunlit leaves). Owing to the exponential decrease of light availability through canopies, however, the vast majority of the world's vegetation exists in at least partial shade. Plant functional traits vary in direct dependence of light availability(3), with different traits varying to different degrees, sometimes in conflict with expectations from the economic spectrum(3). This means that the derived trait relationships of the global leaf economic spectrum are probably dependent on the extent to which observed data in existing large-scale plant databases represent high-light conditions. Here, using an extensive worldwide database of within-canopy gradients of key physiological, structural and chemical traits(3), along with three different global trait databases(4,5), we show that: (1) accounting for light-driven trait plasticity can reveal novel trait relationships, particularly for highly plastic traits (for example, the relationship between net assimilation rate per area (A(a)) and leaf mass per area (LMA)); and (2) a large proportion of leaf traits in current global plant databases reported as measured in full sun were probably measured in the shade. The results show that even though the majority of leaves exist in the shade, along with a large proportion of observations, our current understanding is too focused on conditions in the sun. C1 [Keenan, Trevor F.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Niinemets, Uelo] Estonian Univ Life Sci, Kreutzwaldi 1, EE-51014 Tartu, Estonia. [Niinemets, Uelo] Estonian Acad Sci, Kohtu 6, EE-10130 Tallinn, Estonia. RP Keenan, TF (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM trevorkeenan@lbl.gov FU Laboratory Directed Research and Development (LDRD) fund under Department of Energy, Biological and Environmental Research Office of Science at Lawrence Berkeley National Laboratory FX T.F.K. acknowledges the financial support from the Laboratory Directed Research and Development (LDRD) fund under the auspices of Department of Energy, Biological and Environmental Research Office of Science at Lawrence Berkeley National Laboratory. U.N. acknowledges the European Regional Development Fund (Centre of Excellence EcolChange) and the Estonian Ministry of Science and Education (institutional grant IUT-8-3). The authors acknowledge useful feedback from W. Han on an earlier version of the manuscript. NR 35 TC 0 Z9 0 U1 5 U2 5 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 2017 VL 3 IS 1 AR 16201 DI 10.1038/nplants.2016.201 PG 6 WC Plant Sciences SC Plant Sciences GA EN3HI UT WOS:000395899200003 ER PT J AU Garcia-Hernandez, E Flores-Moreno, R Vazquez-Mayagoitia, A Vargas, R Garza, J AF Garcia-Hernandez, Erwin Flores-Moreno, Roberto Vazquez-Mayagoitia, Alvaro Vargas, Rubicelia Garza, Jorge TI Initial stage of the degradation of three common neonicotinoids: theoretical prediction of charge transfer sites SO NEW JOURNAL OF CHEMISTRY LA English DT Article ID FUKUI FUNCTION INDEXES; NICOTINIC RECEPTOR; PROCESSING UNITS; MOLECULAR CHARGE; CRITICAL-POINTS; NON-NEGATIVITY; INSECTICIDES; REACTIVITY; DENSITY; ELECTRONEGATIVITY AB Three of the most important compounds in the insecticide industry, imidacloprid (IMI), thiacloprid (THIA) and acetamiprid (ACE), are theoretically analyzed. Wave-function and density functional theory (DFT) were used for the conformational analysis of the three compounds. In the context of conceptual DFT, by analyzing the local electrodonating power for the first stage of the degradation of these insecticides, we found that for THIA and ACE, solvated or free, there is more than one site where the electron is detached. Usually, just one nitrogen atom from the imidazolidine group is considered for the first step in the degradation process. However, in this work we propose at least one additional site for these two compounds, which involves another nitrogen atom. In addition, the theoretical approach presented in this article predicts one acetamiprid tautomer, which gives one additional site to detach one electron. Such a possibility has not been proposed before and to experimentally search new pathways for the degradation of these insecticides can give important information. C1 [Garcia-Hernandez, Erwin; Vargas, Rubicelia; Garza, Jorge] Univ Autonoma Metropolitana Iztapalapa, Dept Quim, Div Ciencias Basicas & Ingn, Mexico City 09340, DF, Mexico. [Garcia-Hernandez, Erwin] Inst Tecnol Super Zacapoaxtla, Div Mecatron, Dept Posgrad & Invest, Carretera Acuaco Zacapoaxtla Kilometro 8, Totoltepec 73680, Zacapoaxtla Pue, Mexico. [Flores-Moreno, Roberto] Dept Quim, Univ Guadalajara Blvd,Marcelino Garcia Barragan 1, Guadalajara 44430, Jalisco, Mexico. [Vazquez-Mayagoitia, Alvaro] Argonne Natl Lab, Argonne Leadership Comp Facil, 9700 S Cass Av, Argonne, IL 60439 USA. RP Garza, J (reprint author), Univ Autonoma Metropolitana Iztapalapa, Dept Quim, Div Ciencias Basicas & Ingn, Mexico City 09340, DF, Mexico. EM jgo@xanum.uam.mx FU CONACYT, Mexico [240842, 155070, 154784]; PRODEP through the project Fisicoquimica de Productos Naturales (Redes Tematicas); DOE Office of Science User Facility [DE-AC02-06CH11357] FX We thank the Laboratorio de Supercomputo y Visualizacion en Paralelo of the Universidad Autonoma Metropolitana-Iztapalapa for access to its computer facilities. E. G.-H., J. G. and R. V. thank CONACYT, Mexico, for financial support in the form of scholarship 240842 and projects 155070 and 154784 respectively. Partial support was provided by PRODEP through the project Fisicoquimica de Productos Naturales (Redes Tematicas). This research used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357. NR 68 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 1144-0546 EI 1369-9261 J9 NEW J CHEM JI New J. Chem. PY 2017 VL 41 IS 3 BP 965 EP 974 DI 10.1039/c6nj02655a PG 10 WC Chemistry, Multidisciplinary SC Chemistry GA EM1PJ UT WOS:000395089200008 ER PT J AU Mao, XY Lee, MJ Zhu, J Zhu, C Law, SM Snijders, AM AF Mao, Xuan Y. Lee, Matthew J. Zhu, Jeffrey Zhu, Carissa Law, Sindy M. Snijders, Antoine M. TI Genome-wide screen identifies a novel prognostic signature for breast cancer survival SO ONCOTARGET LA English DT Article DE breast cancer; prognostic score; relapse-free survival; gene biomarkers ID LEUCINE-ZIPPER KINASE; TUMOR-SUPPRESSOR PLZF; DOWN-REGULATION; SIGNALING PATHWAY; CELL-DEATH; EXPRESSION; PROLIFERATION; APOPTOSIS; TIMM17A; GROWTH AB Large genomic datasets in combination with clinical data can be used as an unbiased tool to identify genes important in patient survival and discover potential therapeutic targets. We used a genome-wide screen to identify 587 genes significantly and robustly deregulated across four independent breast cancer (BC) datasets compared to normal breast tissue. Gene expression of 381 genes was significantly associated with relapse-free survival (RFS) in BC patients. We used a gene co-expression network approach to visualize the genetic architecture in normal breast and BCs. In normal breast tissue, co-expression cliques were identified enriched for cell cycle, gene transcription, cell adhesion, cytoskeletal organization and metabolism. In contrast, in BC, only two major co-expression cliques were identified enriched for cell cycle-related processes or blood vessel development, cell adhesion and mammary gland development processes. Interestingly, gene expression levels of 7 genes were found to be negatively correlated with many cell cycle related genes, highlighting these genes as potential tumor suppressors and novel therapeutic targets. A forward-conditional Cox regression analysis was used to identify a 12-gene signature associated with RFS. A prognostic scoring system was created based on the 12-gene signature. This scoring system robustly predicted BC patient RFS in 60 sampling test sets and was further validated in TCGA and METABRIC BC data. Our integrated study identified a 12-gene prognostic signature that could guide adjuvant therapy for BC patients and includes novel potential molecular targets for therapy. C1 [Mao, Xuan Y.; Lee, Matthew J.; Zhu, Jeffrey; Zhu, Carissa; Snijders, Antoine M.] Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. [Law, Sindy M.] Univ Calif San Francisco, Dept Psychiat, Weill Inst Neurosci, San Francisco, CA USA. RP Snijders, AM (reprint author), Lawrence Berkeley Natl Lab, Biol Syst & Engn Div, Berkeley, CA 94720 USA. EM AMSnijders@lbl.gov FU Low Dose Scientific Focus Area, Office of Biological and Environmental Research, U.S. Department of Energy [DE AC02-05CH11231] FX A.M.S. was supported by the Low Dose Scientific Focus Area, Office of Biological and Environmental Research, U.S. Department of Energy under Contract No. DE AC02-05CH11231. NR 62 TC 0 Z9 0 U1 0 U2 0 PU IMPACT JOURNALS LLC PI ORCHARD PARK PA 6666 E QUAKER ST, STE 1, ORCHARD PARK, NY 14127 USA SN 1949-2553 J9 ONCOTARGET JI Oncotarget PY 2017 VL 8 IS 8 BP 14003 EP 14016 DI 10.18632/oncotarget.14776 PG 14 WC Oncology; Cell Biology SC Oncology; Cell Biology GA EN0HX UT WOS:000395692000134 ER PT J AU Bauer, W Fox, C Gosse, R Perram, G AF Bauer, William Fox, Charlie Gosse, Ryan Perram, Glen TI Visible emission from C-2 and CN during cw laser-irradiated graphite SO OPTICAL ENGINEERING LA English DT Article DE graphite; cw laser irradiation; optical emission spectroscopy; C-2; CN; surface temperatures ID OPTICAL-EMISSION; CARBON PLASMA; SWAN SYSTEM; SPECTROSCOPY; NITROGEN; ABLATION; SPECTRA; DENSITY; AMBIENT; BANDS AB Porous graphite samples were irradiated with up to 3.5 kW/cm(2) and 1 MJ deposited energy from a continuous wave ytterbium 1.07-mu m fiber laser. Visible emission spectroscopy reveals C-2 Swan (d(3)Pi(g)-a(3)Pi(u)) Delta v = +/- 2, +/- 1, and 0 sequences, CN red (A(2)Pi-X-2 Sigma(+)) Delta v = -4, -3 sequences, CN violet (B-2 Sigma(+)-X-2 Sigma(+)) Delta v = +1,0 sequences, and Li, Na, and (KP3/2,1/2)-P-2-S-2(1/2) doublets. Surface temperatures increased from similar to 2500 K at 0.7 kW/cm(2) to similar to 4000 K at 3.5 kW/cm(2). Spectral emissivity at 3.9 mu m ranging from 0.74 to 0.93 increases by similar to 8% after laser irradiation. Spectral simulations demonstrate that the ratio of C-2(d) and CN(A) column densities are independent of sample porosity. Column densities increase from 0.00093 to 1.6x10(12) molecules/cm(2) for CN(A) and 0.00014 to 1.4x10(9) molecules/cm(2) for C-2(d) as laser intensity increases from 1.4 to 3.5 kW/cm(2). Surface temperatures increase by 134 K and CN(A) and C-2(d) emissions increase by 100% and 4200%, respectively, in stagnation air flow of 5 m/s. (C) 2016 Society of Photo-Optical Instrumentation Engineers (SPIE) C1 [Bauer, William; Fox, Charlie; Perram, Glen] US Air Force, Inst Technol, Dept Engn Phys, 2950 Hobson Way, Wright Patterson AFB, OH 45433 USA. [Fox, Charlie] Oak Ridge Inst Sci & Educ, 1299 Bethel Valley Rd, Oak Ridge, TN 37831 USA. [Gosse, Ryan] US Air Force, Res Lab, Aerosp Syst Directorate, 2210 8th St,B20146, Wright Patterson AFB, OH 45433 USA. RP Perram, G (reprint author), US Air Force, Inst Technol, Dept Engn Phys, 2950 Hobson Way, Wright Patterson AFB, OH 45433 USA. EM glen.perram@afit.edu FU High Energy Laser Joint Technology Office; Air Force Research Laboratory; Laser Hardened Material Evaluation Laboratory at the Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, Ohio FX This work was funded in part by a grant from the High Energy Laser Joint Technology Office and by the Air Force Research Laboratory. The authors greatly appreciate the access to and support from the Laser Hardened Material Evaluation Laboratory at the Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, Ohio. NR 41 TC 0 Z9 0 U1 1 U2 1 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 0091-3286 EI 1560-2303 J9 OPT ENG JI Opt. Eng. PD JAN PY 2017 VL 56 IS 1 AR 011017 DI 10.1117/1.OE.56.1.011017 PG 10 WC Optics SC Optics GA EO0LN UT WOS:000396389400020 ER PT J AU Bellum, J Winstone, T Lamaignere, L Sozet, M Kimmel, M Rambo, P Field, E Kletecka, D AF Bellum, John Winstone, Trevor Lamaignere, Laurent Sozet, Martin Kimmel, Mark Rambo, Patrick Field, Ella Kletecka, Damon TI Analysis of laser damage tests on coatings designed for broad bandwidth high reflection of femtosecond pulses SO OPTICAL ENGINEERING LA English DT Article DE optical coatings; broad bandwidth high reflection; high laser-induced damage thresholds ID SUBPICOSECOND REGIME AB We designed an optical coating based on TiO2/SiO2 layer pairs for broad bandwidth high reflection (BBHR) at 45-deg angle of incidence (AOI), P polarization of femtosecond (fs) laser pulses of 900-nm center wavelength, and produced the coatings in Sandia's large optics coater by reactive, ion-assisted e-beam evaporation. This paper reports on laser-induced damage threshold (LIDT) tests of these coatings. The broad HR bands of BBHR coatings pose challenges to LIDT tests. An ideal test would be in a vacuum environment appropriate to a high energy, fs-pulse, petawatt-class laser, with pulses identical to its fs pulses. Short of this would be tests over portions of the HR band using nanosecond or sub-picosecond pulses produced by tunable lasers. Such tests could, e.g., sample 10-nm-wide wavelength intervals with center wavelengths tunable over the broad HR band. Alternatively, the coating's HR band could be adjusted by means of wavelength shifts due to changing the AOI of the LIDT tests or due to the coating absorbing moisture under ambient conditions. We had LIDT tests performed on the BBHR coatings at selected AOIs to gain insight into their laser damage properties and analyze how the results of the different LIDT tests compare. (C) The Authors. Published by SPIE under a Creative Commons Attribution 3.0 Unported License. Distribution or reproduction of this work in whole or in part requires full attribution of the original publication, including its DOI. C1 [Bellum, John; Kimmel, Mark; Rambo, Patrick; Field, Ella; Kletecka, Damon] Sandia Natl Labs, POB 5800,MS 1197, Albuquerque, NM 87185 USA. [Winstone, Trevor] STFC Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England. [Lamaignere, Laurent; Sozet, Martin] Ctr Etud Sci & Tech Aquitaine, Commissariat Energie Atom & Energies Alternat, 15 Ave Sablieres,CS 60001, F-33116 Le Barp, France. RP Bellum, J (reprint author), Sandia Natl Labs, POB 5800,MS 1197, Albuquerque, NM 87185 USA. EM jcbellu@sandia.gov OI Bellum, John/0000-0003-2230-5553 FU US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This paper is based in part on an invited talk presented by one of us (J. C. B.) at the Pacific Rim Laser Damage 2015; Optical Materials for High Power Lasers Conference in Shanghai, China. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 25 TC 2 Z9 2 U1 1 U2 1 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 0091-3286 EI 1560-2303 J9 OPT ENG JI Opt. Eng. PD JAN PY 2017 VL 56 IS 1 AR 011012 DI 10.1117/1.OE.56.1.011012 PG 13 WC Optics SC Optics GA EO0LN UT WOS:000396389400015 ER PT J AU Bellum, JC Field, ES Kletecka, DE Rambo, PK Smith, IC AF Bellum, John C. Field, Ella S. Kletecka, Damon E. Rambo, Patrick K. Smith, Ian C. TI Design and laser damage properties of a dichroic beam combiner coating for 22.5-deg incidence and S polarization with high transmission at 527 nm and high reflection at 1054 nm SO OPTICAL ENGINEERING LA English DT Article DE laser damage; dichroic optical coatings; laser beam combining coatings; coatings on large optics ID MULTILAYER DIELECTRIC FILMS; FILTER AB We designed a dichroic beam combiner coating with 11 HfO2/SiO2 layer pairs and deposited it on a large substrate. It provides high transmission (HT) at 527 nm and high reflection (HR) at 1054 nm for a 22.5-deg angle of incidence (AOI), S polarization (Spol), and uses near half-wave layer thicknesses for HT at 527 nm, modified for HR at 1054 nm. The two options for the beam combiner each require that a high intensity beam be incident on the coating from within the substrate (from glass). We analyze the laser-induced damage threshold (LIDT) differences between the two options in terms of the 527- and 1054-nm E-field behaviors for air -> coating and glass -> coating incidences. This indicates that LIDTs should be higher for air -> coating than for glass -> coating incidence -> LIDT tests at the use AOI, Spol with ns pulses at 532 and 1064 nm confirm this, with glass. coating LIDTs about half that of air -> coating LIDTs. These results clearly indicate that the best beam combiner option is for the high intensity 527 and 1054 nm beams to be incident on the coating from air and glass, respectively. (C) The Authors. Published by SPIE C1 [Bellum, John C.; Field, Ella S.; Kletecka, Damon E.; Rambo, Patrick K.; Smith, Ian C.] Sandia Natl Labs, POB 5800,MS 1197, Albuquerque, NM 87185 USA. RP Bellum, JC (reprint author), Sandia Natl Labs, POB 5800,MS 1197, Albuquerque, NM 87185 USA. EM jcbellu@sandia.gov FU US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Sandia National Laboratories is a multimission laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 22 TC 2 Z9 2 U1 1 U2 1 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 0091-3286 EI 1560-2303 J9 OPT ENG JI Opt. Eng. PD JAN PY 2017 VL 56 IS 1 AR 011020 DI 10.1117/1.OE.56.1.011020 PG 12 WC Optics SC Optics GA EO0LN UT WOS:000396389400023 ER PT J AU Demos, SG Negres, RA AF Demos, Stavros G. Negres, Raluca A. TI Morphology of ejected particles and impact sites on intercepting substrates following exit-surface laser damage with nanosecond pulses in silica SO OPTICAL ENGINEERING LA English DT Article DE fused silica; laser-induced damage; laser superheated material; impact damage ID FUSED-SILICA; PHASE EXPLOSION; ABLATION; DYNAMICS; VAPORIZATION; BREAKDOWN; GROWTH; OPTICS AB A volume of superheated material reaching localized temperatures of the order of 1 eV and pressures of the order of 10 GPa is generated following laser-induced damage (breakdown) on the surface of transparent dielectric materials using nanosecond pulses. This leads to material ejection and the formation of a crater. To elucidate the material behaviors involved, we examined the morphologies of the ejected particles and found distinctive features that support their classification into different types. The different morphologies arise from the difference in the structure and physical properties (such as the dynamic viscosity and presence of instabilities) of the superheated and surrounding affected material at the time of ejection of each individual particle. In addition, the temperature and kinetic energy of a subset of the ejected particles were found to be sufficient to initiate irreversible modification on the intercepting silica substrates. The modifications observed are associated with mechanical damage and fusion of melted particles on the collector substrate. (C) The Authors. Published by SPIE under a Creative Commons Attribution 3.0 Unported License. Distribution or reproduction of this work in whole or in part requires full attribution of the original publication, including its DOI. C1 [Demos, Stavros G.; Negres, Raluca A.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94551 USA. [Demos, Stavros G.] Univ Rochester, Laser Energet Lab, 250 East River Rd, Rochester, NY 14623 USA. RP Demos, SG (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94551 USA.; Demos, SG (reprint author), Univ Rochester, Laser Energet Lab, 250 East River Rd, Rochester, NY 14623 USA. EM sdemos@lle.rochester.edu FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344. NR 23 TC 0 Z9 0 U1 1 U2 1 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 0091-3286 EI 1560-2303 J9 OPT ENG JI Opt. Eng. PD JAN PY 2017 VL 56 IS 1 AR 011016 DI 10.1117/1.OE.56.1.011016 PG 8 WC Optics SC Optics GA EO0LN UT WOS:000396389400019 ER PT J AU Field, ES Bellum, JC Kletecka, DE AF Field, Ella S. Bellum, John C. Kletecka, Damon E. TI Laser damage comparisons of broad-bandwidth, high-reflection optical coatings containing TiO2, Nb2O5, or Ta2O5 high-index layers SO OPTICAL ENGINEERING LA English DT Article DE laser-induced damage threshold; high reflection; broad bandwidth; optical coatings; E-beam evaporation; TiO2; Nb2O5; Ta2O5 ID ELECTRON-BEAM EVAPORATION; REFRACTIVE-INDEX; TITANIUM AB Broad bandwidth coatings allow angle of incidence flexibility and accommodate spectral shifts due to aging and water absorption. Higher refractive index materials in optical coatings, such as TiO2, Nb2O5, and Ta2O5, can be used to achieve broader bandwidths compared to coatings that contain HfO2 high index layers. We have identified the deposition settings that lead to the highest index, lowest absorption layers of TiO2, Nb2O5, and Ta2O5, via e-beam evaporation using ion-assisted deposition. We paired these high index materials with SiO2 as the low index material to create broad bandwidth high reflection coatings centered at 1054 nm for 45 deg angle of incidence and P polarization. High reflection bandwidths as large as 231 nm were realized. Laser damage tests of these coatings using the ISO 11254 and NIF-MEL protocols are presented, which revealed that the Ta2O5/SiO2 coating exhibits the highest resistance to laser damage, at the expense of lower bandwidth compared to the TiO2/SiO2 and Nb2O5/SiO2 coatings. (C) The Authors. Published by SPIE C1 [Field, Ella S.; Bellum, John C.; Kletecka, Damon E.] Sandia Natl Labs, POB 5800,MS 1191, Albuquerque, NM 87185 USA. RP Field, ES (reprint author), Sandia Natl Labs, POB 5800,MS 1191, Albuquerque, NM 87185 USA. EM efield@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [AC04-94AL85000] FX 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 AC04-94AL85000. NR 21 TC 2 Z9 2 U1 2 U2 2 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 0091-3286 EI 1560-2303 J9 OPT ENG JI Opt. Eng. PD JAN PY 2017 VL 56 IS 1 AR 011018 DI 10.1117/1.OE.56.1.011018 PG 6 WC Optics SC Optics GA EO0LN UT WOS:000396389400021 ER PT J AU Field, ES Bellum, JC Kletecka, DE AF Field, Ella S. Bellum, John C. Kletecka, Damon E. TI How reduced vacuum pumping capability in a coating chamber affects the laser damage resistance of HfO2/SiO2 antireflection and high-reflection coatings SO OPTICAL ENGINEERING LA English DT Article DE laser damage; optical coatings; HfO2; SiO2; vacuum; antireflection; high reflection ID DEPOSITION AB Optical coatings with the highest laser damage thresholds rely on clean conditions in the vacuum chamber during the coating deposition process. A low-base pressure in the coating chamber, as well as the ability of the vacuum system to maintain the required pressure during deposition, are important aspects of limiting the amount of defects in an optical coating that could induce laser damage. Our large optics coating chamber at Sandia National Laboratories normally relies on three cryo pumps to maintain low pressures for e-beam coating processes. However, on occasion, one or more of the cryo pumps have been out of commission. In light of this circumstance, we explored how deposition under compromised vacuum conditions resulting from the use of only one or two cryo pumps affects the laser-induced damage thresholds of optical coatings. The coatings of this study consist of HfO2 and SiO2 layer materials and include antireflection coatings for 527 nm at normal incidence and high-reflection coatings for 527 nm at 45-deg angle of incidence in P-polarization. (C) The Authors. Published by SPIE C1 [Field, Ella S.; Bellum, John C.; Kletecka, Damon E.] Sandia Natl Labs, POB 5800,MS 1191, Albuquerque, NM 87185 USA. RP Field, ES (reprint author), Sandia Natl Labs, POB 5800,MS 1191, Albuquerque, NM 87185 USA. EM efield@sandia.gov FU U. S. Department of Energy's National Nuclear Security Administration [AC04-94AL85000] FX 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 AC04-94AL85000. NR 13 TC 0 Z9 0 U1 2 U2 2 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 0091-3286 EI 1560-2303 J9 OPT ENG JI Opt. Eng. PD JAN PY 2017 VL 56 IS 1 AR 011005 DI 10.1117/1.OE.56.1.011005 PG 5 WC Optics SC Optics GA EO0LN UT WOS:000396389400008 ER PT J AU Field, ES Bellum, JC Kletecka, DE AF Field, Ella S. Bellum, John C. Kletecka, Damon E. TI Repair of a mirror coating on a large optic for high laser damage applications using ion milling and over-coating methods SO OPTICAL ENGINEERING LA English DT Article DE laser damage; optical coatings; HfO2; SiO2; ion milling; ion etching ID MANUFACTURE AB When an optical coating is damaged, deposited incorrectly, or is otherwise unsuitable, the conventional method to restore the optic often entails repolishing the optic surface, which can incur a large cost and long lead time. We propose three alternative options to repolishing, including (i) burying the unsuitable coating under another optical coating, (ii) using ion milling to etch the unsuitable coating completely from the optic surface and then recoating the optic, and (iii) using ion milling to etch through a number of unsuitable layers, leaving the rest of the coating intact, and then recoating the layers that were etched. Repairs were made on test optics with dielectric mirror coatings according to the above three options. The mirror coatings to be repaired were quarter wave stacks of HfO2 and SiO2 layers for high reflection at 1054 nm at 45 deg incidence in P-polarization. One of the coating layers was purposely deposited incorrectly as Hf metal instead of HfO2 to evaluate the ability of each repair method to restore the coating's high laser-induced damage threshold (LIDT) of 64.0 J/cm(2). The repaired coating with the highest resistance to laser-induced damage was achieved using repair method (ii) with an LIDT of 49.0 to 61.0 J/cm(2). (C) The Authors. Published by SPIE C1 [Field, Ella S.; Bellum, John C.; Kletecka, Damon E.] Sandia Natl Labs, POB 5800,MS 1191, Albuquerque, NM 87185 USA. RP Field, ES (reprint author), Sandia Natl Labs, POB 5800,MS 1191, Albuquerque, NM 87185 USA. EM efield@sandia.gov OI Bellum, John/0000-0003-2230-5553 FU U. S. Department of Energy's National Nuclear Security Administration [AC04-94AL85000] FX 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 AC04-94AL85000. The authors wish to acknowledge Doug Smith of Plymouth Grating Laboratories in Carver, Massachusetts, for helpful discussions regarding ion milling. NR 11 TC 0 Z9 0 U1 0 U2 0 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 0091-3286 EI 1560-2303 J9 OPT ENG JI Opt. Eng. PD JAN PY 2017 VL 56 IS 1 AR 011002 DI 10.1117/1.OE.56.1.011002 PG 9 WC Optics SC Optics GA EO0LN UT WOS:000396389400005 ER PT J AU Gruzdev, VE Shinn, MD AF Gruzdev, Vitaly E. Shinn, Michelle D. TI Laser Damage III SO OPTICAL ENGINEERING LA English DT Editorial Material C1 [Gruzdev, Vitaly E.] Univ Missouri, Dept Mech & Aerosp Engn, Columbia, MO 65211 USA. [Shinn, Michelle D.] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. RP Gruzdev, VE (reprint author), Univ Missouri, Dept Mech & Aerosp Engn, Columbia, MO 65211 USA. EM gruzdevv@missouri.edu; michelle.shinn@science.doe.gov NR 0 TC 0 Z9 0 U1 0 U2 0 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 0091-3286 EI 1560-2303 J9 OPT ENG JI Opt. Eng. PD JAN PY 2017 VL 56 IS 1 AR 011000 DI 10.1117/1.OE.56.1.011000 PG 2 WC Optics SC Optics GA EO0LN UT WOS:000396389400003 ER PT J AU Negres, RA Carr, CW Laurence, TA Stanion, K Guss, G Cross, DA Wegner, PJ Stolz, CJ AF Negres, Raluca A. Carr, Christopher W. Laurence, Ted A. Stanion, Ken Guss, Gabe Cross, David A. Wegner, Paul J. Stolz, Christopher J. TI Laser-induced damage of intrinsic and extrinsic defects by picosecond pulses on multilayer dielectric coatings for petawatt-class lasers SO OPTICAL ENGINEERING LA English DT Article DE laser-induced damage; multilayer dielectric coatings; coating defects; picosecond pulses; petawatt lasers; pulsed laser-matter interactions ID NODULAR DEFECTS; ACCELERATORS; PERFORMANCE; BEHAVIOR AB We describe a damage testing system and its use in investigating laser-induced optical damage initiated by both intrinsic and extrinsic precursors on multilayer dielectric coatings suitable for use in high-energy, large-aperture petawatt-class lasers. We employ small-area damage test methodologies to evaluate the intrinsic damage resistance of various coatings as a function of deposition methods and coating materials under simulated use conditions. In addition, we demonstrate that damage initiation by raster scanning at lower fluences and growth threshold testing are required to probe the density of extrinsic defects, which will limit large-aperture optics performance. (C) The Authors. Published by SPIE under a Creative Commons Attribution 3.0 Unported License. Distribution or reproduction of this work in whole or in part requires full attribution of the original publication, including its DOI. C1 [Negres, Raluca A.; Carr, Christopher W.; Laurence, Ted A.; Stanion, Ken; Guss, Gabe; Cross, David A.; Wegner, Paul J.; Stolz, Christopher J.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. RP Negres, RA (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM negres2@llnl.gov FU U.S. Department of Energy (DOE) by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Laboratory Directed Research and Development [14-ERD-014] FX The authors would like to acknowledge the Laboratory for Laser Energetics (LLE) of the University of Rochester for manufacturing of the coating samples used in this study and to thank A. L. Rigatti and J. B. Oliver for helpful advice and expertise during the coating selection process. This work was performed under the auspices of the U.S. Department of Energy (DOE) by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. They would also like to acknowledge funding from Laboratory Directed Research and Development under Grant No. 14-ERD-014. NR 31 TC 1 Z9 1 U1 1 U2 1 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 0091-3286 EI 1560-2303 J9 OPT ENG JI Opt. Eng. PD JAN PY 2017 VL 56 IS 1 AR 011008 DI 10.1117/1.OE.56.1.011008 PG 9 WC Optics SC Optics GA EO0LN UT WOS:000396389400011 ER PT J AU Phillips, GT Bauer, WA Fox, CD Gonzales, AE Herr, NC Gosse, RC Perram, GP AF Phillips, Grady T. Bauer, William A. Fox, Charles D. Gonzales, Ashley E. Herr, Nicholas C. Gosse, Ryan C. Perram, Glen P. TI Mass removal by oxidation and sublimation of porous graphite during fiber laser irradiation SO OPTICAL ENGINEERING LA English DT Article DE porous graphite; fiber laser damage; mass changes; oxidation; sublimation ID FOURIER-TRANSFORM SPECTROSCOPY; ABLATION; EROSION; TEMPERATURES; RADIATION; PARTICLES; POLYMERS; KINETICS; BEAM; BED AB The various effects of laser heating of carbon materials are key to assessing laser weapon effectiveness. Porous graphite plates, cylinders, and cones with densities of 1.55 to 1.82 g/cm(3) were irradiated by a 10-kW fiber laser at 0.075 to 3.525 kW/cm(2) for 120 s to study mass removal and crater formation. Surface temperatures reached steady state values as high as 3767 K. The total decrease in sample mass ranged from 0.06 to 6.29 g, with crater volumes of 0.52 to 838 mm(3), and penetration times for 12.7-mm-thick plates as short as 38 s. Minor contaminants in the graphite samples produced calcium and iron oxide to be redeposited on the graphite surface. Dramatic graphite crystalline structures are also produced at higher laser irradiances. Significantly increased porosity of the sample is observed even outside the laser-irradiated region. Total mass removed increases with deposited laser energy at a rate of 4.83 g/MJ for medium extruded graphite with an apparent threshold of 0.15 MJ. At similar to 3.5 kW/cm(2), the fractions of the mass removed from the cylindrical samples in the crater, surrounding trench, and outer region of decreased porosity are 38%, 47%, and 15%, respectively. Graphite is particularly resistant to damage by high power lasers. The new understanding of graphite combustion and sublimation during laser irradiation is vital to the more complex behavior of carbon composites. (C) 2016 Society of Photo-Optical Instrumentation Engineers (SPIE) C1 [Phillips, Grady T.; Bauer, William A.; Fox, Charles D.; Gonzales, Ashley E.; Herr, Nicholas C.; Perram, Glen P.] US Air Force, Inst Technol, Dept Engn Phys, 2950 Hobson Way, Wright Patterson AFB, OH 45433 USA. [Phillips, Grady T.; Fox, Charles D.] Oak Ridge Inst Sci & Educ, 1299 Bethel Valley Rd, Oak Ridge, TN 37831 USA. [Gosse, Ryan C.] US Air Force, Res Lab, Aerosp Syst Directorate, 2210 8th St,B20146, Wright Patterson AFB, OH 45433 USA. RP Perram, GP (reprint author), US Air Force, Inst Technol, Dept Engn Phys, 2950 Hobson Way, Wright Patterson AFB, OH 45433 USA. EM glen.perram@afit.edu FU High Energy Laser Joint Technology Office; Air Force Research Laboratory; Laser Hardened Material Evaluation Laboratory at the Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, Ohio FX This work was funded in part by a grant from the High Energy Laser Joint Technology Office and by the Air Force Research Laboratory. The authors greatly appreciate the access to and support from the Laser Hardened Material Evaluation Laboratory at the Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, Ohio. NR 37 TC 1 Z9 1 U1 0 U2 0 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 0091-3286 EI 1560-2303 J9 OPT ENG JI Opt. Eng. PD JAN PY 2017 VL 56 IS 1 AR 011013 DI 10.1117/1.OE.56.1.011013 PG 13 WC Optics SC Optics GA EO0LN UT WOS:000396389400016 ER PT J AU Qiu, SR Norton, MA Honig, J Rubenchik, AM Boley, CD Rigatti, A Stolz, CJ Matthews, MJ AF Qiu, S. Roger Norton, Mary A. Honig, John Rubenchik, Alexander M. Boley, Charles D. Rigatti, Amy Stolz, Christopher J. Matthews, Manyalibo J. TI Shape dependence of laser-particle interaction-induced damage on the protective capping layer of 1 omega high reflector mirror coatings SO OPTICAL ENGINEERING LA English DT Article DE protective coating layer; contamination; high reflector; multilayer coatings; laser damage; plasmas; 1 omega; 1053 nm; high peak power laser ID OPTICAL COATINGS; PERFORMANCE; SYSTEM AB The response of a potential candidate protective capping layer (SiO2 or Al2O3) to laser exposure of 1 omega (1053 nm) to high-reflector silica-hafnia multilayer coatings in the presence of variously shaped Ti particles is investigated by combining laser damage testing and numerical modeling. Each sample is exposed to a single oblique angle (45 deg) laser shot (p-polarization, similar to 10 J/ cm(2), 14 ns) in the presence of spherically or irregularly shaped Ti particles on the surface. The two capping layers show markedly different responses. For the spherical particles, the Al2O3 cap layer exhibits severe damage, with the capping layer becoming completely delaminated at the particle locations. The SiO2 capping layer is only mildly modified by a shallow depression, likely due to plasma erosion. The different response of the capping layer is attributed to the large difference in the thermal expansion coefficient of the materials, with that of the Al2O3 about 15 times greater than that of the SiO2 layer. For the irregular particles, the Al2O3 capping layer displays minimal to no damage while the SiO2 capping layer is significantly damaged. The difference is due to the disparity in mechanical strength with Al2O3 possessing approximately 10 times higher fracture toughness. c The Authors. Published by SPIE under a Creative Commons Attribution 3.0 Unported License. Distribution or reproduction of this work in whole or in part requires full attribution of the original publication, including its DOI. C1 [Qiu, S. Roger; Norton, Mary A.; Honig, John; Rubenchik, Alexander M.; Boley, Charles D.; Stolz, Christopher J.; Matthews, Manyalibo J.] Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94551 USA. [Rigatti, Amy] Univ Rochester, Laser Energet Lab, 250 East River Rd, Rochester, NY 14623 USA. RP Qiu, SR (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94551 USA. EM qiu2@llnl.gov FU US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Laboratory Directed Research and Development [14-ERD-098] FX This work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and funded through Laboratory Directed Research and Development Grant 14-ERD-098. We would like to thank Gabe Guss, John Adams, and Raluca Negres for making fiducials, William G. Hollingsworth for performing the laser damage testing and optical microscope imaging, and Chantel Aracne-Ruddle for Ti filings separation. NR 27 TC 1 Z9 1 U1 2 U2 2 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 0091-3286 EI 1560-2303 J9 OPT ENG JI Opt. Eng. PD JAN PY 2017 VL 56 IS 1 AR 011108 DI 10.1117/1.OE.56.1.011108 PG 7 WC Optics SC Optics GA EO0LN UT WOS:000396389400038 ER PT J AU Smith, BE Zhou, XZ Davis, EJ Pauzauskie, PJ AF Smith, Bennett E. Zhou, Xuezhe Davis, E. James Pauzauskie, Peter J. TI Photothermal heating of nanoribbons SO OPTICAL ENGINEERING LA English DT Article DE near infrared; optical trap; cadmium sulfide; photothermal heating; rectangular nanostructure ID OPTICAL REFRIGERATION; LASER REFRIGERATION; NANOWIRES; NANOPARTICLES; SOLIDS; KELVIN; CDS AB Nanoscale optical materials are of great interest for building future optoelectronic devices for information processing and sensing applications. Although heat transfer ultimately limits the maximum power at which nanoscale devices may operate, gaining a quantitative experimental measurement of photothermal heating within single nanostructures remains a challenge. Here, we measure the nonlinear optical absorption coefficient of optically trapped cadmium-sulfide nanoribbons at the level of single nanostructures through observations of their Brownian dynamics during single-beam laser trapping experiments. A general solution to the heat transfer partial differential equation is derived for nanostructures having rectilinear morphology including nano-cubes and nanoribbons. Numerical electromagnetic calculations using the discrete-dipole approximation enable the simulation of the photothermal heating source function and the extraction of nonlinear optical absorption coefficients from experimental observations of single nanoribbon dynamics. (C) 2016 Society of Photo-Optical Instrumentation Engineers (SPIE) C1 [Smith, Bennett E.] Univ Washington, Dept Chem, Seattle, WA 98195 USA. [Zhou, Xuezhe; Pauzauskie, Peter J.] Univ Washington, Dept Mat Sci & Engn, 302 Roberts Hall,Box 352120, Seattle, WA 98195 USA. [Davis, E. James] Univ Washington, Dept Chem Engn, Seattle, WA 98195 USA. [Pauzauskie, Peter J.] Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99352 USA. RP Pauzauskie, PJ (reprint author), Univ Washington, Dept Mat Sci & Engn, 302 Roberts Hall,Box 352120, Seattle, WA 98195 USA.; Pauzauskie, PJ (reprint author), Pacific Northwest Natl Lab, Phys & Computat Sci Directorate, Richland, WA 99352 USA. EM peterpz@uw.edu FU Air Force Office of Scientific Research [FA95501210400, FA9550-16-1-0362]; NIH T32 training fellowship; National Science Foundation Division of Materials Research [1555007]; University of Washington FX This material is based upon work supported by the Air Force Office of Scientific Research under award numbers FA95501210400 and FA9550-16-1-0362. The authors also acknowledge support from an NIH T32 training fellowship, the National Science Foundation Division of Materials Research (No. 1555007), and start-up funding from the University of Washington. NR 36 TC 0 Z9 0 U1 2 U2 2 PU SPIE-SOC PHOTO-OPTICAL INSTRUMENTATION ENGINEERS PI BELLINGHAM PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98225 USA SN 0091-3286 EI 1560-2303 J9 OPT ENG JI Opt. Eng. PD JAN PY 2017 VL 56 IS 1 AR 011111 DI 10.1117/1.OE.56.1.011111 PG 7 WC Optics SC Optics GA EO0LN UT WOS:000396389400041 ER PT J AU Ruminski, AM Yang, F Cho, ES Silber, J Olivera, E Johnson, T Anderssen, EC Haber, CH Urban, JJ AF Ruminski, Anne M. Yang, Fan Cho, Eun Seon Silber, Joseph Olivera, Edgar Johnson, Thomas Anderssen, Eric C. Haber, Carl H. Urban, Jeffrey J. TI Geometric analysis of enhanced thermal conductivity in epoxy composites: A comparison of graphite and carbon nanofiber fillers SO PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE LA English DT Article DE carbon materials; heat transfer; thermal conductivity; thermal interface materials ID DIELECTRIC-PROPERTIES; NANOCOMPOSITES AB We analyze the geometric effects of two different carbon fillers on the enhancement of the thermal conductivity of carbon-epoxy composites. This study compares the thermal properties of composites containing graphite powder (2-dimensional) and carbon nanofibers (1-dimensional) incorporated in an industrial epoxy. Calculations using the generalized effective medium model were also used to examine the effect of the geometry and aspect ratio of the carbon filler. Experiments show that at a filler volume fraction loading of 0.10, the effective thermal conductivity of the composites was improved up to eightfold for carbon nanofiber and threefold for graphite in comparison to the neat epoxy. The superior performance of the carbon nanofiber composite is due to the larger aspect ratio of nanofiber which allows greater overlap between neighboring particles. However, this greater overlap also results in the composite becoming prohibitively viscous at low filler volume fractions. In graphite composite at the maximum filler volume fraction of 0.3, the resulting thermal conductivity improvement was 14-fold over the neat epoxy. Calculations indicated that the improved thermal conductivity was primarily due to the filler particle geometry. Additionally, calculations suggest the wider distribution of graphite particle aspect ratio could have a positive influence on enhancing composite thermal conductivity. C1 [Ruminski, Anne M.; Yang, Fan; Cho, Eun Seon; Olivera, Edgar; Urban, Jeffrey J.] Lawrence Berkeley Natl Lab, Mol Foundry, Div Mat Sci, Berkeley, CA 94720 USA. [Silber, Joseph; Johnson, Thomas; Anderssen, Eric C.] Lawrence Berkeley Natl Lab, Div Engn, Berkeley, CA 94720 USA. [Haber, Carl H.] Lawrence Berkeley Natl Lab, Div Phys, Berkeley, CA 94720 USA. RP Urban, JJ (reprint author), Lawrence Berkeley Natl Lab, Mol Foundry, Div Mat Sci, Berkeley, CA 94720 USA. EM jjurban@lbl.gov FU Laboratory-Directed Research and Development (LDRD) at Lawrence Berkeley National Lab; Office of Science, Office of Basic Energy Sciences, at the U.S. Department of Energy (DOE) [DE-AC02-05CH11231] FX This work was supported in part by the Laboratory-Directed Research and Development (LDRD) at Lawrence Berkeley National Lab. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, at the U.S. Department of Energy (DOE), contract no. DE-AC02-05CH11231. NR 18 TC 0 Z9 0 U1 1 U2 1 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1862-6300 EI 1862-6319 J9 PHYS STATUS SOLIDI A JI Phys. Status Solidi A-Appl. Mat. PD JAN PY 2017 VL 214 IS 1 AR 1600368 DI 10.1002/pssa.201600368 PG 5 WC Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Materials Science; Physics GA EL2AV UT WOS:000394423400009 ER PT J AU Cen, JJ Wu, QY Yan, DH Tao, J Kisslinger, K Liu, MZ Orlov, A AF Cen, Jiajie Wu, Qiyuan Yan, Danhua Tao, Jing Kisslinger, Kim Liu, Mingzhao Orlov, Alexander TI Photoelectrochemical water splitting with a SrTiO3:Nb/SrTiO3 n(+)-n homojunction structure SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID DOPED SRTIO3 ELECTRODES; VISIBLE-LIGHT IRRADIATION; THIN-FILMS; HYDROGEN EVOLUTION; STRONTIUM-TITANATE; OPTICAL-PROPERTIES; PHOTOCATALYST; CONVERSION; PHOTOANODE; TRANSPORT AB A very limited knowledge exists about the effect of non-uniform doping of epitaxially grown strontium titanate thin film electrodes on their photoelectrochemical performance in water splitting. In this work, water splitting photoanodes featuring an n(+)-n homojunction were fabricated by the pulsed laser deposition technique, where epitaxial SrTiO3 thin films were grown on Nb doped n(+)-SrTiO3 single crystalline substrates. Thermal diffusion of niobium from doped substrates into the deposited thin films formed an n(+)-n homojunction, which was profiled by angle-resolved XPS and cross-sectional STEM-EDX techniques. This homojunction was found to make a significant impact on the incident photon-to-current efficiency of photoanodes by affecting their depletion width, which was in agreement with the theoretical simulations. C1 [Cen, Jiajie; Wu, Qiyuan; Yan, Danhua; Orlov, Alexander] SUNY Stony Brook, Dept Mat & Sci Engn, Stony Brook, NY 11794 USA. [Yan, Danhua; Kisslinger, Kim; Liu, Mingzhao] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Tao, Jing] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. RP Orlov, A (reprint author), SUNY Stony Brook, Dept Mat & Sci Engn, Stony Brook, NY 11794 USA.; Liu, MZ (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. EM mzliu@bnl.gov; alexander.orlov@stonybrook.edu FU National Science Foundation [1254600]; Center for Functional Nanomaterials, a U.S. DOE Office of Science Facility at the Brookhaven National Laboratory [DE-SC0012704] FX We acknowledge funding support from the National Science Foundation (#1254600). This research used resources of the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at the Brookhaven National Laboratory under Contract No. DE-SC0012704. NR 70 TC 0 Z9 0 U1 5 U2 5 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2017 VL 19 IS 4 BP 2760 EP 2767 DI 10.1039/c6cp07111b PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL9KZ UT WOS:000394940400013 PM 28067360 ER PT J AU Dhabal, D Wikfeldt, KT Skinner, LB Chakravarty, C Kashyap, HK AF Dhabal, Debdas Wikfeldt, Kjartan Thor Skinner, Lawrie B. Chakravarty, Charusita Kashyap, Hemant K. TI Probing the triplet correlation function in liquid water by experiments and molecular simulations SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID PAIR CORRELATION-FUNCTIONS; NEUTRON-DIFFRACTION DATA; MONTE-CARLO METHOD; SUPERCOOLED WATER; X-RAY; SCATTERING EXPERIMENTS; CORRELATION ENTROPIES; CONDENSED PHASES; COLLOIDAL MODEL; AMBIENT WATER AB Despite very significant developments in scattering experiments like X-ray and neutron diffraction, it has been challenging to elucidate the nature of tetrahedral molecular configurations in liquid water. A key question is whether the pair correlation functions, which can be obtained from scattering experiments, are sufficient to describe the tetrahedral ordering of water molecules. In our previous study (Dhabal et al., J. Chem. Phys., 2014, 141, 174504), using data-sets generated from reverse Monte Carlo and molecular dynamics simulations, we showed that the triplet correlation functions contain important information on the tetrahedrality of water in the liquid state. In the present study, X-ray scattering experiments and molecular dynamics (MD) simulations are used to link the isothermal pressure derivative of the structure factor with the triplet correlation functions for water. Triplet functions are determined for water up to 3.3 kbar at 298 K to display the effect of pressure on the water structure. The results suggest that triplet functions ((H) over tilde (q)) obtained using a rigid-body TIP4P/2005 water model are consistent with the experimental results. The triplet functions obtained in experiment as well as in simulations evince that in the case of tetrahedral liquids, exertion of higher pressure leads to a better agreement with the Kirkwood superposition approximation (KSA). We further validate this observation using the triplet correlation functions (g((3))(r, s, t)) calculated directly from simulation trajectory, revealing that both (H) over tilde (q) in q-space and g((3))(r, s, t) in real-space contain similar information on the tetrahedrality of liquids. This study demonstrates that the structure factor, even though it has only pair correlation information of the liquid structure, can shed light on three-body correlations in liquid water through its isothermal pressure derivative term. C1 [Dhabal, Debdas; Chakravarty, Charusita; Kashyap, Hemant K.] Indian Inst Technol Delhi, Dept Chem, Hauz Khas, New Delhi 110016, India. [Wikfeldt, Kjartan Thor] Univ Iceland, Inst Sci, IS-107 Reykjavik, Iceland. [Skinner, Lawrie B.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. RP Dhabal, D; Kashyap, HK (reprint author), Indian Inst Technol Delhi, Dept Chem, Hauz Khas, New Delhi 110016, India. EM d.dhabal@chemistry.iitd.ac.in; hkashyap@chemistry.iitd.ac.in FU University Grant Commission, New Delhi; Icelandic Research Fund [141080-052]; Department of Science and Technology (DST) India FX DD would like to thank the University Grant Commission, New Delhi for his senior research fellowship. KTW is supported by the Icelandic Research Fund through Grant No. 141080-052. Department of Science and Technology (DST) India is gratefully acknowledged for financial support. High Performance Computing facility of the Indian Institute of Technology Delhi is acknowledged for providing computational resources. NR 92 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 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2017 VL 19 IS 4 BP 3265 EP 3278 DI 10.1039/c6cp07599a PG 14 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EL9KZ UT WOS:000394940400067 PM 28084487 ER PT J AU Mao, YZ Horn, PR Head-Gordon, M AF Mao, Yuezhi Horn, Paul R. Head-Gordon, Martin TI Energy decomposition analysis in an adiabatic picture SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID LOCALIZED MOLECULAR-ORBITALS; ELECTRONIC-STRUCTURE CALCULATIONS; NONCLASSICAL METAL-CARBONYLS; TRANSITION-STATE METHOD; GAUSSIAN-BASIS SETS; INTERMOLECULAR INTERACTIONS; CHARGE-TRANSFER; HYDROGEN-BOND; WATER DIMER; DENSITY AB Energy decomposition analysis (EDA) of electronic structure calculations has facilitated quantitative understanding of diverse intermolecular interactions. Nevertheless, such analyses are usually performed at a single geometry and thus decompose a "single-point'' interaction energy. As a result, the influence of the physically meaningful EDA components on the molecular structure and other properties are not directly obtained. To address this gap, the absolutely localized molecular orbital (ALMO)-EDA is reformulated in an adiabatic picture, where the frozen, polarization, and charge transfer energy contributions are defined as energy differences between the stationary points on different potential energy surfaces (PESs), which are accessed by geometry optimizations at the frozen, polarized and fully relaxed levels of density functional theory (DFT). Other molecular properties such as vibrational frequencies can thus be obtained at the stationary points on each PES. We apply the adiabatic ALMO-EDA to different configurations of the water dimer, the water-Cl- and water-Mg2+/Ca2+ complexes, metallocenes (Fe2+, Ni2+, Cu2+, Zn2+), and the ammonia-borane complex. This method appears to be very useful for unraveling how physical effects such as polarization and charge transfer modulate changes in molecular properties induced by intermolecular interactions. As an example of the insight obtained, we find that a linear hydrogen bond geometry for the water dimer is preferred even without the presence of polarization and charge transfer, while the red shift in the OH stretch frequency is primarily a charge transfer effect; by contrast, a near-linear geometry for the water-chloride hydrogen bond is achieved only when charge transfer is allowed. C1 [Mao, Yuezhi; Horn, Paul R.; Head-Gordon, Martin] Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA. [Head-Gordon, Martin] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Head-Gordon, M (reprint author), Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA.; Head-Gordon, M (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM mhg@cchem.berkeley.edu FU U.S. National Science Foundation [CHE-1363342] FX This work was supported by grant CHE-1363342 from the U.S. National Science Foundation. The authors thank Narbe Mardirossian for helpful comments. NR 73 TC 1 Z9 1 U1 2 U2 2 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2017 VL 19 IS 8 BP 5944 EP 5958 DI 10.1039/c6cp08039a PG 15 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EN2VX UT WOS:000395869500028 PM 28176997 ER PT J AU Xi, JQ Xu, HX Zhang, YW Weber, WJ AF Xi, Jianqi Xu, Haixuan Zhang, Yanwen Weber, William J. TI Strain effects on oxygen vacancy energetics in kTaO(3) SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS LA English DT Article ID 1ST PRINCIPLES; AB-INITIO; THIN-FILMS; SRTIO3; PEROVSKITE; BAZRO3; FERROELECTRICITY; SEGREGATION; DIFFUSION; SURFACE AB Due to lattice mismatch between epitaxial films and substrates, in-plane strain fields are produced in the thin films, with accompanying structural distortions, and ion implantation can be used to controllably engineer the strain throughout the film. Because of the strain profile, local defect energetics are changed. In this study, the effects of in-plane strain fields on the formation and migration of oxygen vacancies in KTaO3 are investigated using first-principles calculations. In particular, the doubly positive charged oxygen vacancy (V-0(2+)) is studied, which is considered to be the main charge state of the oxygen vacancy in KTaO3. We find that the formation energies for oxygen vacancies are sensitive to in-plane strain and oxygen position. The local atomic configuration is identified, and strong relaxation of local defect structure is mainly responsible for the formation characteristics of these oxygen vacancies. Based on the computational results, formation-dependent site preferences for oxygen vacancies are expected to occur under epitaxial strain, which can result in orders of magnitude differences in equilibrium vacancy concentrations on different oxygen sites. In addition, all possible migration pathways, including intra-and inter-plane diffusions, are considered. In contrast to the strain-enhanced intra-plane diffusion, the diffusion in the direction normal to the strained plane is impeded under the epitaxial strain field. These anisotropic diffusion processes can further enhance site preferences. C1 [Xi, Jianqi; Xu, Haixuan; Zhang, Yanwen; Weber, William J.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Zhang, Yanwen; Weber, William J.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Weber, WJ (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.; Weber, WJ (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM wjweber@utk.edu RI Xi, Jianqi/P-3904-2016; OI Xi, Jianqi/0000-0002-0501-9718; Weber, William/0000-0002-9017-7365 FU U. S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; University of Tennessee Governor's Chair program; Office of Science, US Department of Energy [DEAC02- 05CH11231] FX We thank Guoqiang Lan for very useful discussions on the phonon calculations. This work was supported by the U. S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. One of the authors (JX) was supported by the University of Tennessee Governor's Chair program. The theoretical calculations were performed using the supercomputer resources at the National Energy Research Scientific Computing Center, supported by the Office of Science, US Department of Energy under Contract No. DEAC02- 05CH11231. NR 56 TC 0 Z9 0 U1 7 U2 7 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1463-9076 EI 1463-9084 J9 PHYS CHEM CHEM PHYS JI Phys. Chem. Chem. Phys. PY 2017 VL 19 IS 8 BP 6264 EP 6273 DI 10.1039/c6cp08315c PG 10 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA EN2VX UT WOS:000395869500061 PM 28195279 ER PT J AU Christensen, ML Villa, U Engsig-Karup, AP Vassilevski, PS AF Christensen, Max La Cour Villa, Umberto Engsig-Karup, Allan P. Vassilevski, Panayot S. TI NUMERICAL MULTILEVEL UPSCALING FOR INCOMPRESSIBLE FLOW IN RESERVOIR SIMULATION: AN ELEMENT-BASED ALGEBRAIC MULTIGRID (AMGe) APPROACH SO SIAM JOURNAL ON SCIENTIFIC COMPUTING LA English DT Article DE element-based algebraic multigrid; numerical upscaling; multilevel upscaling; reservoir simulation; mixed finite element method; discontinuous Galerkin finite element method; porous media flow; subsurface flow ID MIMETIC M-3 METHOD; MULTISCALE FINITE-ELEMENTS; POROUS-MEDIA; ELLIPTIC PROBLEMS; 2-PHASE FLOW; BRINKMAN PROBLEM; AGGLOMERATION; COEFFICIENTS; SPACES; GRIDS AB We study the application of a finite element numerical upscaling technique to the incompressible two-phase porous media total velocity formulation. Specifically, an element agglomeration -based algebraic multigrid (AMGe) technique with improved approximation properties [I. Lashuk and P. Vassilevski, Numer. Linear Algebra Appl., 19 (2012), pp. 414-426] is used, for the first time, to generate upscaled and accurate coarse systems for the reservoir simulation equations. The upscaling technique is applied to both the mixed system for velocity and pressure and to the hyperbolic transport equations, providing fully upscaled systems. By introducing additional degrees of freedom associated with nonplanar interfaces between agglomerates, the coarse velocity space has guaranteed approximation properties. The employed AMGe technique provides coarse spaces with desirable local mass conservation and stability properties analogous to the original pair of Raviart Thomas and piecewise discontinuous polynomial spaces, resulting in strong mass conservation for the upscaled systems. Due to the guaranteed approximation properties and the generic nature of the AMGe method, recursive multilevel upscaling is automatically obtained. Furthermore, this technique works for both structured and unstructured meshes. Multiscale mixed finite elements exhibit accuracy for general unstructured meshes but do not in general lead to nested hierarchy of spaces. Multiscale multilevel mimetic finite differences generate nested spaces but lack the adaptivity of the flux representation on coarser levels that the proposed AMGe approach offers. Thus, the proposed approach can be seen as a rigorous bridge that merges the best properties of these two existing methods. The accuracy and stability of the studied multilevel AMGe upscaling technique is demonstrated on two challenging test cases. C1 [Christensen, Max La Cour; Engsig-Karup, Allan P.] Tech Univ Denmark, Dept Appl Math & Comp Sci, Lyngby 2800, Denmark. [Christensen, Max La Cour] Tech Univ Denmark, CERE, Lloyds Register Consulting, Hellerup 2900, Denmark. [Villa, Umberto; Vassilevski, Panayot S.] Ctr Appl Sci Comp, Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Villa, Umberto] Univ Texas Austin, Inst Computat Engn & Sci, Austin, TX 78712 USA. RP Christensen, ML (reprint author), Tech Univ Denmark, Dept Appl Math & Comp Sci, Lyngby 2800, Denmark.; Christensen, ML (reprint author), Tech Univ Denmark, CERE, Lloyds Register Consulting, Hellerup 2900, Denmark. EM max@maxlacour.com; uvilla@ices.utexas.edu; apek@dtu.dk; vassilevski1@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory - U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Applied Mathematics program [DE-AC52-07NA27344] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344 supported in part by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Applied Mathematics program. 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 59 TC 0 Z9 0 U1 0 U2 0 PU SIAM PUBLICATIONS PI PHILADELPHIA PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA SN 1064-8275 EI 1095-7197 J9 SIAM J SCI COMPUT JI SIAM J. Sci. Comput. PY 2017 VL 39 IS 1 BP B102 EP B137 DI 10.1137/140988991 PG 36 WC Mathematics, Applied SC Mathematics GA EN1CK UT WOS:000395747800020 ER PT J AU Mycek, P Rizzi, F Le Maitre, O Sargsyan, K Morris, K Safta, C Debusschere, B Knio, O AF Mycek, Paul Rizzi, Francesco Le Maitre, Olivier Sargsyan, Khachik Morris, Karla Safta, Cosmin Debusschere, Bert Knio, Omar TI DISCRETE A PRIORI BOUNDS FOR THE DETECTION OF CORRUPTED PDE SOLUTIONS IN EXASCALE COMPUTATIONS SO SIAM JOURNAL ON SCIENTIFIC COMPUTING LA English DT Article DE elliptic PDE; maximum principle; discrete bounds; resilience; exascale computing; domain decomposition ID PERFORMANCE COMPUTING SYSTEMS; ELLIPTIC PROBLEMS; MINIMIZATION; RECOVERY; MATRICES; INVERSE; DESIGN AB A priori bounds are derived for the discrete solution of second-order elliptic partial differential equations (PDEs). The bounds have two contributions. First, the influence of boundary conditions is taken into account through a discrete maximum principle. Second, the contribution of the source field is evaluated in a fashion similar to that used in the treatment of the continuous a priori operators. Closed form expressions are, in particular, obtained for the case of a conservative, second-order finite difference approximation of the diffusion equation with variable scalar diffusivity. The bounds are then incorporated into a resilient domain decomposition framework, in order to verify the admissibility of local PDE solutions. The computations demonstrate that the bounds are able to detect most system faults, and thus considerably enhance the resilience and the overall performance of the solver. C1 [Mycek, Paul; Knio, Omar] Duke Univ, 144 Hudson Hall,Box 90300, Durham, NC 27708 USA. [Rizzi, Francesco; Sargsyan, Khachik; Morris, Karla; Safta, Cosmin; Debusschere, Bert] Sandia Natl Labs, Livermore, CA 94550 USA. [Le Maitre, Olivier] CNRS, LIMSI, F-91403 Orsay, France. RP Mycek, P (reprint author), Duke Univ, 144 Hudson Hall,Box 90300, Durham, NC 27708 USA. EM paul.mycek@duke.edu; fnrizzi@sandia.gov; olm@limsi.fr; ksargsy@sandia.gov; knmorri@sandia.gov; csafta@sandia.gov; bjdebus@sandia.gov; omar.knio@duke.edu FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX 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. The authors are also grateful to Dr. Habib Najm and Prof. Diogo Gomes for helpful discussions. NR 44 TC 0 Z9 0 U1 0 U2 0 PU SIAM PUBLICATIONS PI PHILADELPHIA PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA SN 1064-8275 EI 1095-7197 J9 SIAM J SCI COMPUT JI SIAM J. Sci. Comput. PY 2017 VL 39 IS 1 BP C1 EP C28 DI 10.1137/15M1051786 PG 28 WC Mathematics, Applied SC Mathematics GA EN1CK UT WOS:000395747800024 ER PT J AU Scott, R Mudimbi, P Miller, ME Magnuson, M Willison, S Phillips, R Harper, WF AF Scott, Robert Mudimbi, Patrick Miller, Michael E. Magnuson, Matthew Willison, Stuart Phillips, Rebecca Harper, Willie F., Jr. TI Advanced Oxidation of Tartrazine and Brilliant Blue with Pulsed Ultraviolet Light Emitting Diodes SO WATER ENVIRONMENT RESEARCH LA English DT Article DE Ultra Violet light-emitting diodes (UV LED); advanced oxidation; tartrazine; brilliant blue; pulsing; rate constants ID WASTE-WATER; INACTIVATION; BEHAVIOR; COLORANT AB This study investigated the effect of ultraviolet light-emitting diodes (UVLEDs) coupled with hydrogen peroxide as an advanced oxidation process (AOP) for the degradation of two test chemicals. Brilliant Blue FCF consistently exhibited greater degradation than tartrazine, with 83% degradation after 300 minutes at the 100% duty cycle compared with only 17% degradation of tartrazine under the same conditions. These differences are attributable to the structural properties of the compounds. Duty cycle was positively correlated with the firstorder rate constants (k) for both chemicals but, interestingly, negatively correlated with the normalized first-order rate constants (k/duty cycle). Synergistic effects of both hydraulic mixing and LED duty cycle were manifested as novel oscillations in the effluent contaminant concentration. Further, LED output and efficiency were dependent upon duty cycle and less efficient over time perhaps due to heating effects on semiconductor performance. C1 [Scott, Robert; Mudimbi, Patrick; Miller, Michael E.; Harper, Willie F., Jr.] Air Force Inst Technol, Dept Syst Engn & Management, 2950 Hobson Way, Wright Patterson AFB, OH 45433 USA. [Magnuson, Matthew; Willison, Stuart] US EPA, Natl Homeland Secur Res Ctr, Water Infrastruct Protect Div, 26 W Martin Luther King Dr,Mailstop NG-16, Cincinnati, OH 45268 USA. [Phillips, Rebecca] US Environm Protect Agcy Headquarters, Oak Ridge Inst Sci & Educ, ML-8801 RR,Room 51185,Ronald Reagan Bldg, Washington, DC 20004 USA. RP Harper, WF (reprint author), Air Force Inst Technol, Dept Syst Engn & Management, 2950 Hobson Way, Wright Patterson AFB, OH 45433 USA. EM willie.harper@afit.edu OI Phillips, Rebecca/0000-0002-7270-7078 FU U.S. Environmental Protection Agency through its Office of Research and Development [92370201] FX The views expressed in this article are those of the authors and do not reflect the official policy or position of the Air Force Institute of Technology, United States Air Force, Department of Defense, or United States government. The U.S. Environmental Protection Agency through its Office of Research and Development partially funded and collaborated in the research described here under Interagency Agreement 92370201. It has been subjected to the Agency's review and has been approved for publication. Note that approval does not signify that the contents necessarily reflect the views of the Agency. Mention of trade names, products, or services does not convey official EPA approval, endorsement, or recommendation. NR 38 TC 0 Z9 0 U1 3 U2 3 PU WATER ENVIRONMENT FEDERATION PI ALEXANDRIA PA 601 WYTHE ST, ALEXANDRIA, VA 22314-1994 USA SN 1061-4303 EI 1554-7531 J9 WATER ENVIRON RES JI Water Environ. Res. PD JAN PY 2017 VL 89 IS 1 BP 24 EP 31 DI 10.2175/106143016X14733681696167 PG 8 WC Engineering, Environmental; Environmental Sciences; Limnology; Water Resources SC Engineering; Environmental Sciences & Ecology; Marine & Freshwater Biology; Water Resources GA EO0CM UT WOS:000396365900003 PM 28236826 ER PT J AU Nagy, LG Riley, R Bergmann, PJ Krizsan, K Martin, FM Grigoriev, IV Cullen, D Hibbett, DS AF Nagy, Laszlo G. Riley, Robert Bergmann, Philip J. Krizsan, Krisztina Martin, Francis M. Grigoriev, Igor V. Cullen, Dan Hibbett, David S. TI Genetic Bases of Fungal White Rot Wood Decay Predicted by Phylogenomic Analysis of Correlated Gene-Phenotype Evolution SO MOLECULAR BIOLOGY AND EVOLUTION LA English DT Article DE comparative genomics; bioinformatics; protein of unknown function; wood-decay; fungal enzymes ID PHANEROCHAETE-CHRYSOSPORIUM; GENOME; EXPRESSION; MODELS; DUPLICATION; PROFILES; LIGNIN; TREES; DEGRADATION; MECHANISMS AB Fungal decomposition of plant cell walls (PCW) is a complex process that has diverse industrial applications and huge impacts on the carbon cycle. White rot (WR) is a powerful mode of PCW decay in which lignin and carbohydrates are both degraded. Mechanistic studies of decay coupled with comparative genomic analyses have provided clues to the enzymatic components of WR systems and their evolutionary origins, but the complete suite of genes necessary for WR remains undetermined. Here, we use phylogenomic comparative methods, which we validate through simulations, to identify shifts in gene family diversification rates that are correlated with evolution of WR, using data from 62 fungal genomes. We detected 409 gene families that appear to be evolutionarily correlated with WR. The identified gene families encode well-characterized decay enzymes, e.g., fungal class II peroxidases and cellobiohydrolases, and enzymes involved in import and detoxification pathways, as well as 73 gene families that have no functional annotation. About 310 of the 409 identified gene families are present in the genome of the model WR fungus Phanerochaete chrysosporium and 192 of these (62%) have been shown to be upregulated under ligninolytic culture conditions, which corroborates the phylogeny-based functional inferences. These results illuminate the complexity of WR and suggest that its evolution has involved a general elaboration of the decay apparatus, including numerous gene families with as-yet unknown exact functions. C1 [Nagy, Laszlo G.; Krizsan, Krisztina] BRC HAS, Inst Biochem, Synthet & Syst Biol Unit, Szeged, Hungary. [Riley, Robert; Grigoriev, Igor V.] US DOE, Joint Genome Inst, Walnut Creek, CA USA. [Bergmann, Philip J.; Hibbett, David S.] Clark Univ, Dept Biol, Worcester, MA 01610 USA. [Martin, Francis M.] Univ Henri Poincare, INRA, Unite Mixte Rech 1136, Interact Arbres Microorganismes, F-02854 Champenoux, France. [Cullen, Dan] USDA, Forest Prod Lab, Madison, WI 53705 USA. RP Nagy, LG (reprint author), BRC HAS, Inst Biochem, Synthet & Syst Biol Unit, Szeged, Hungary. EM lnagy@brc.hu FU Lendulet Programme of the Hungarian Academy of Sciences [LP2014/12]; NSF [DEB-0933081, IOS-1456958]; Laboratory of Excellence ARBRE [ANR-11-LABX-0002-01] FX We thank Dimitrios Floudas for helpful discussions on wood-decay related gene families and Sandor Kocsube for his help with designing the figures. This work was supported by the Lendulet Programme of the Hungarian Academy of Sciences (grant no. LP2014/12, to LGN), NSF awards DEB-0933081 and IOS-1456958 (to DSH) and by the Laboratory of Excellence ARBRE (ANR-11-LABX-0002-01) (to FMM). NR 57 TC 0 Z9 0 U1 2 U2 2 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0737-4038 EI 1537-1719 J9 MOL BIOL EVOL JI Mol. Biol. Evol. PD JAN PY 2017 VL 34 IS 1 BP 35 EP 44 DI 10.1093/molbev/msw238 PG 10 WC Biochemistry & Molecular Biology; Evolutionary Biology; Genetics & Heredity SC Biochemistry & Molecular Biology; Evolutionary Biology; Genetics & Heredity GA EO5ZR UT WOS:000396772000002 PM 27834665 ER PT J AU Fiege, A Ruprecht, P Simon, AC Bell, AS Gottlicher, J Newville, M Lanzirotti, T Moore, G AF Fiege, Adrian Ruprecht, Philipp Simon, Adam C. Bell, Aaron S. Goettlicher, Joerg Newville, Matt Lanzirotti, Tony Moore, Gordon TI Calibration of Fe XANES for high-precision determination of Fe oxidation state in glasses: Comparison of new and existing results obtained at different synchrotron radiation sources SO AMERICAN MINERALOGIST LA English DT Article DE Fe micro-XANES; synchrotron radiation sources/beamlines; Fe oxidation state; Fe coordination; silicate glasses; rhyolite; dacite; basalt ID ABSORPTION FINE-STRUCTURE; EDGE STRUCTURE SPECTROSCOPY; BEARING SILICATE MELTS; HIGH-RESOLUTION XANES; IRON OXIDATION; OXYGEN FUGACITY; FERRIC IRON; STRUCTURAL ENVIRONMENT; ELECTRON-MICROPROBE; LOCAL ENVIRONMENT AB Micro-X-ray absorption near-edge structure (mu-XANES) spectroscopy has been used by several recent studies to determine the oxidation state and coordination of iron in silicate glasses. Here, we present new results from Fe mu-XANES analyses on a set of 19 Fe-bearing felsic glasses and 9 basaltic glasses with known, independently determined, iron oxidation state. Some of these glasses were measured previously via Fe XANES (7 rhyolitic, 9 basaltic glasses; Cottrell et al. 2009), while most felsic reference glasses (12) were analyzed for the first time. The main purpose of this study was to understand how small changes in glass composition, especially at the evolved end of silicate melt compositions occurring in nature, may affect a calibration of the Fe mu-XANES method. We performed Fe mu-XANES analyses at different synchrotron radiation sources [Advanced Photon Source (APS), Argonne, U.S.A., and Angstromquelle Karlsruhe (ANKA), Germany] and compared our results to existing calibrations obtained at other synchrotron radiation sources worldwide. The compiled results revealed that changes in instrumentation have a negligible effect on the correlation between the centroid energy of the Fe pre-edge peak and the Fe oxidation state in the glasses. Oxidation of the glasses during extended exposure (up to 50 min) to the X-ray beam was not observed. Based on the new results and literature data we determined a set of equations for different glass compositions, which can be applied for the calculation of the iron valence ratio (Fe3+/Sigma Fe) in glasses by using XANES spectra collected at different synchrotron beamlines. For instance, the compiled felsic reference material data demonstrated that the correlation between the centroid energy of the Fe pre-edge peak C-Fe (eV) and the Fe3+/Sigma Fe ratio of felsic glasses containing 60.9 to 77.5 wt% SiO2 and 1.3 to 5.7 wt% FeOtot can be accurately described by a single linear trend, if the spectra were collected at 13-ID-E beamline at APS and for 0.3 <= Fe3+/Sigma Fe <= 0.85: C-Fe [eV] = 0.012395 (+/- 0.00026217) x Fe3+/Sigma Fe + 7112.1 (+/- 0.014525); R-2 = 0.987. Based on this equation, the Fe oxidation state of felsic glasses can be estimated at an absolute uncertainty of +/- 2.4% Fe3+/Sigma Fe. In general, the differences between the calibrations for felsic and mafic glasses were small and the compiled data set (i.e., results collected at four different beamlines on 79 reference glass materials) is well described by a single second-order polynomial equation. C1 [Fiege, Adrian; Simon, Adam C.; Moore, Gordon] Univ Michigan, Dept Earth & Environm Sci, 1100 North Univ Ave, Ann Arbor, MI 48109 USA. [Ruprecht, Philipp] Columbia Univ, Lamont Doherty Earth Observ, 61 Route 9W, Palisades, NY 10964 USA. [Bell, Aaron S.] Univ New Mexico, Inst Meteorit, 221 Yale Blouvard NE, Albuquerque, NM 87131 USA. [Goettlicher, Joerg] Karlsruhe Inst Technol, ANKA Synchrotron Radiat Facil, Hermann von Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany. [Newville, Matt; Lanzirotti, Tony] Argonne Natl Lab, APS, Bldg 401,9700 S Cass Ave, Argonne, IL 60439 USA. [Fiege, Adrian] Amer Museum Nat Hist, Dept Earth & Planetary Sci, Cent Pk West 79th St, New York, NY 10024 USA. RP Fiege, A (reprint author), Univ Michigan, Dept Earth & Environm Sci, 1100 North Univ Ave, Ann Arbor, MI 48109 USA.; Fiege, A (reprint author), Amer Museum Nat Hist, Dept Earth & Planetary Sci, Cent Pk West 79th St, New York, NY 10024 USA. EM afiege@amnh.org FU U.S. National Science Foundation Collaborative Research [EAR 1250239]; Philipp Ruprecht [EAR 1250414]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX This project was supported by a U.S. National Science Foundation Collaborative Research grant to Adam Simon (EAR 1250239) and Philipp Ruprecht (EAR 1250414). 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. We acknowledge the Synchrotron Light Source ANKA for provision of instruments at their beamline SUL-X. NR 61 TC 1 Z9 1 U1 3 U2 3 PU MINERALOGICAL SOC AMER PI CHANTILLY PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA SN 0003-004X EI 1945-3027 J9 AM MINERAL JI Am. Miner. PD JAN-FEB PY 2017 VL 102 IS 1-2 BP 369 EP 380 DI 10.2138/am-2017-5822 PG 12 WC Geochemistry & Geophysics; Mineralogy SC Geochemistry & Geophysics; Mineralogy GA EL1TV UT WOS:000394405000039 ER PT J AU Ducic, T Paunesku, T Chen, S Ninkovic, M Speling, S Wilke, C Lai, B Woloschak, G AF Ducic, Tanja Paunesku, Tatjana Chen, Si Ninkovic, Milena Speling, Swetlana Wilke, Charlene Lai, Barry Woloschak, Gayle TI Structural and elemental changes in glioblastoma cells in situ: complementary imaging with high resolution visible light- and X-ray microscopy SO ANALYST LA English DT Article ID NANO-TOMOGRAPHY; FLUORESCENCE; MANGANESE; MIGRATION; INVASION; VISUALIZATION; NANOPARTICLES; BEAMLINE; GROWTH; TUMORS AB The glioblastoma (GBM) is characterized by a short median survival and an almost 100% tumor related mortality. GBM cells exhibit highly invasive behavior whose mechanisms are not yet fully understood. The present study explores application of X-ray and visible light microscopy to display the elemental and structural images of cells from 3 patient derived GMB samples and an established GMB cell line. Slight differences in elemental concentrations, in actin cytoskeleton organization and cell morphology were noted between all cells types by X-ray fluorescence and full field soft X-ray microscopy, as well as the Structured Illumination Super-resolution Microscope (SIM). Different sample preparation approaches were used to match each imaging technique. While preparation for SIM included cell fixation and staining, intact frozen hydrated cells were used for the trace element imaging by hard X-ray fluorescence and exploration of the structural features by soft X-ray absorption tomography. Each technique documented differences between samples with regard to morphology and elemental composition and underscored the importance of use of multiple patient derived samples for detailed GBM study. C1 [Ducic, Tanja] CELLS ALBA, Carrer Llum 2-26, Barcelona 08290, Spain. [Paunesku, Tatjana; Woloschak, Gayle] Northwestern Univ, Dept Radiat Oncol, 300 E Super St, Chicago, IL 60611 USA. [Chen, Si; Lai, Barry] Argonne Natl Lab, Adv Photon Source, 9700 S Cass Ave, Argonne, IL 60439 USA. [Ninkovic, Milena; Speling, Swetlana] Georg August Univ Med Ctr, Dept Neurosurg, D-37075 Gottingen, Germany. [Wilke, Charlene] Northwestern Univ, Biol Imaging Facil, 2205 Tech Dr, Evanston, IL 60208 USA. RP Ducic, T (reprint author), CELLS ALBA, Carrer Llum 2-26, Barcelona 08290, Spain. EM tducic@cells.es FU U.S. DOE [DE-AC02-06CH11357]; UICC [ICR/2014/339966] FX We thank the Advanced Photon Source (APS) facility at Argonne National Laboratory for beam time allocation and excellent working conditions. 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.; We are thankful to Dina Arvanitis and Josh Rappoport, from the Nikon Imaging Center, Feinberg School of Medicine, Chicago for the help during using SIM microscope. Alison Dufour is acknowledged for helping with the confocal imaging. Momcilo Ducic was helping with the cryo-fixation process of cells at Northwestern University, Evanston. Tanja Ducic's work was carried out with financial support of the UICC Fellowship no. ICR/2014/339966. NR 35 TC 0 Z9 0 U1 2 U2 2 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 0003-2654 EI 1364-5528 J9 ANALYST JI Analyst PY 2017 VL 142 IS 2 BP 356 EP 365 DI 10.1039/c6an02532c PG 10 WC Chemistry, Analytical SC Chemistry GA EK4GU UT WOS:000393885900014 PM 27981320 ER PT J AU Berhe, AA Torn, MS AF Berhe, Asmeret Asefaw Torn, Margaret S. TI Erosional redistribution of topsoil controls soil nitrogen dynamics SO BIOGEOCHEMISTRY LA English DT Article DE Soil erosion; Soil nitrogen; Soil organic matter; Coupled C and N cycling ID C-13 NMR-SPECTROSCOPY; PROCESS-BASED MODEL; ORGANIC-MATTER; CARBON-CYCLE; SEDIMENT TRANSPORT; FORESTED CATCHMENTS; BURN AGRICULTURE; BLACK CARBON; C EROSION; TERRESTRIAL AB In recent years, the role of soil erosion on terrestrial carbon sequestration had been the focus of a growing number of studies. However, relatively little attention has been paid so far to the role of erosion on the lateral distribution of soil nitrogen (N) and the role of geomorphic processes on soil N dynamics. Here, we present primary data on the stock of nitrogen in soil and its rate of erosion at a relatively undisturbed, zero-order watershed in northern California. Erosion transports 0.26-0.47 g N m(-2) year(-1) from eroding slope positions (Summit and Slope), and about two-thirds of the eroded N enters depositional landform positions (Hollow and Plain). Our results show that depositional-position soil profiles contain up to 3 times more N than soil profiles in the eroding positions. More than 92% of all soil nitrogen was chemically bound to soil minerals in all the landform positions, compared to 2-4% each found in the free light and occluded light fractions. Nitrogen associated with the free light fraction in topsoil is particularly susceptible to loss by soil erosion. By comparison, soil N associated with the aggregate-protected occluded light fractions and the mineral-associated dense fractions is likely to be protected from gaseous and dissolved losses. On average, we found that soil N has mean residence time of 694 years in eroding landform positions, compared to 2951 years in depositional landform positions. Our results also show that microbial processing of organic matter exerts strong control on overall soil N storage and N stabilized through sorptive interactions with soil minerals only in poorly drained depositional landform positions. Soil erosion exerts important control on stock, distribution, and long-term fate of soil N in dynamic landscapes. C1 [Berhe, Asmeret Asefaw] Univ Calif Merced, Sch Nat Sci, Life & Environm Sci, 5200 N Lake Rd, Merced, CA 95343 USA. [Torn, Margaret S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Torn, Margaret S.] Univ Calif Berkeley, Earth & Resources Grp, Berkeley, CA 94720 USA. RP Berhe, AA (reprint author), Univ Calif Merced, Sch Nat Sci, Life & Environm Sci, 5200 N Lake Rd, Merced, CA 95343 USA. EM AABerhe@UCMerced.edu FU National Research Initiative Competitive Grant from the USDA Cooperative State Research, Education, and Extension Service [2003-35107-13601]; National Science Foundation (CAREER) [EAR-1352627]; U.S. Department of Energy, Office of Science, [Office of Biological and Environmental Research, Atmospheric System Research Program] [DE-AC02-05CH11231] FX We thank John Harte and Jennifer Harden for their helpful comments during the research process and comments on earlier versions of this manuscript. Funding for this work was provided by the National Research Initiative Competitive Grant 2003-35107-13601 from the USDA Cooperative State Research, Education, and Extension Service, National Science Foundation (CAREER, EAR-1352627), and the U.S. Department of Energy, Office of Science, [Office of Biological and Environmental Research, Atmospheric System Research Program] under Award Number DE-AC02-05CH11231. The authors have declared that no competing interests exist. NR 100 TC 0 Z9 0 U1 2 U2 2 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0168-2563 EI 1573-515X J9 BIOGEOCHEMISTRY JI Biogeochemistry PD JAN PY 2017 VL 132 IS 1-2 BP 37 EP 54 DI 10.1007/s10533-016-0286-5 PG 18 WC Environmental Sciences; Geosciences, Multidisciplinary SC Environmental Sciences & Ecology; Geology GA EL1AA UT WOS:000394351700003 ER PT J AU DeGregorio, BA Tuberville, TD Kennamer, RA Harris, BB Brisbin, IL AF DeGregorio, Brett A. Tuberville, Tracey D. Kennamer, Robert A. Harris, Bess B. Brisbin, I. Lehr, Jr. TI Spring emergence of Eastern Box Turtles (Terrapene carolina): influences of individual variation and scale of temperature correlates SO CANADIAN JOURNAL OF ZOOLOGY LA English DT Article DE emergence cues; Eastern Box Turtle; growing degree-days; dormancy ecology; individual variation; temperature; Terrapene carolina ID BLACK RAT SNAKES; HIBERNATION; PATTERNS; ENVIRONMENT; MORTALITY; JUVENILE; OBSOLETA; ECOLOGY; ORNATA; SIZE AB Many organisms spend considerable time in dormancy to avoid stressful environmental conditions. Understanding the timing and triggers of dormancy behavior is critical for understanding an animal's life history and behavior. Eastern Box Turtles (Terrapene carolina (L., 1758)) avoid winter temperatures by burrowing into the soil and remaining dormant. Identifying the proximate environmental cues that trigger emergence can improve conservation efforts by reducing potential aboveground turtle mortality. During a 17-year study, half of all variation in emergence timing was attributed to individual variation and the habitat that they occupied during dormancy. We suggest that individual variation in emergence timing is common within populations and confounds efforts to identify reliable emergence cues. Additionally, the scale of meteorological data limits the ability to identify emergence predictors. Using data from temperature loggers placed at dormancy locations, we found that surface air temperatures, averaged over the 5 days prior to emergence, were more strongly related to emergence probability than any variables derived from local weather stations. Turtles generally did not emerge from dormancy until the 5-day mean surface temperatures measured at dormancy sites reached approximately 15 degrees C. Our results suggest that individuals respond differently to environmental thresholds for emergence and individuals may be characterized as risk-taking or risk-aversive. C1 [DeGregorio, Brett A.; Tuberville, Tracey D.; Kennamer, Robert A.; Harris, Bess B.; Brisbin, I. Lehr, Jr.] Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA. [Harris, Bess B.] Florida Fish & Wildlife Conservat Commiss, Fish & Wildlife Res Inst, Gainesville, FL 32653 USA. [DeGregorio, Brett A.] US Army Corps Engn, ERDC, CERL, Champaign, IL 61822 USA. RP DeGregorio, BA (reprint author), Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA.; DeGregorio, BA (reprint author), US Army Corps Engn, ERDC, CERL, Champaign, IL 61822 USA. EM badegregorio@gmail.com FU U.S. Department of Energy [DE-FC09-07SR22506]; Outdoors Ministry Program of the Trinity Presbytery of the Presbyterian Church (USA) FX Throughout these studies, valuable fieldwork was provided by K. Cartee and B. Kirkland. We thank D. Scott for assistance summarizing data logger outputs and J. Waldron for her assistance in acquiring weather-station data. B. Kingsbury provided valuable guidance regarding Box Turtle overwintering ecology and the application of GDD. This research was supported by the U.S. Department of Energy under award DE-FC09-07SR22506 to the University of Georgia Research Foundation and by financial assistance provided by the Outdoors Ministry Program of the Trinity Presbytery of the Presbyterian Church (USA). NR 30 TC 0 Z9 0 U1 2 U2 2 PU CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS PI OTTAWA PA 65 AURIGA DR, SUITE 203, OTTAWA, ON K2E 7W6, CANADA SN 0008-4301 EI 1480-3283 J9 CAN J ZOOL JI Can. J. Zool. PD JAN PY 2017 VL 95 IS 1 BP 23 EP 30 DI 10.1139/cjz-2016-0149 PG 8 WC Zoology SC Zoology GA EK3BX UT WOS:000393802100004 ER PT J AU Conte, TM DeBenedictis, EP Gargini, PA Track, E AF Conte, Thomas M. DeBenedictis, Erik P. Gargini, Paolo A. Track, Elie TI Rebooting Computing: The Road Ahead SO COMPUTER LA English DT Article AB The IEEE Rebooting Computing Initiative, proposed in 2012, has launched a 15-year technology roadmap to address escalating computing-performance pressures: stalled device-physics advances coupled with big data demands, novel machine-learning problems, and complex software paradigms. Potential solutions range from new transistor technology to quantum computing. C1 [Conte, Thomas M.] Georgia Inst Technol, Comp Sci & Elect & Comp Engn, Atlanta, GA 30332 USA. [DeBenedictis, Erik P.] Sandia Natl Labs, Ctr Res Comp, Livermore, CA 94550 USA. [Gargini, Paolo A.] Int Roadmap Devices & Syst, Piscataway, NJ USA. [Track, Elie] nVizix, Stamford, CT USA. RP Conte, TM (reprint author), Georgia Inst Technol, Comp Sci & Elect & Comp Engn, Atlanta, GA 30332 USA. EM tom@conte.us; epdeben@sandia.gov; paologargini1@gmail.com; elie.track@nvizix.com NR 8 TC 0 Z9 0 U1 1 U2 1 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 0018-9162 EI 1558-0814 J9 COMPUTER JI Computer PD JAN PY 2017 VL 50 IS 1 BP 20 EP 29 PG 10 WC Computer Science, Hardware & Architecture; Computer Science, Software Engineering SC Computer Science GA EK2YK UT WOS:000393792800005 ER PT J AU Karna, RR Luxton, T Bronstein, KE Redmon, JH Scheckel, KG AF Karna, Ranju R. Luxton, Todd Bronstein, Katherine E. Redmon, Jennifer Hoponick Scheckel, Kirk G. TI State of the science review: Potential for beneficial use of waste by-products for in situ remediation of metal-contaminated soil and sediment SO CRITICAL REVIEWS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY LA English DT Review DE Amendments; metals; remediation; waste by-products ID WATER-TREATMENT RESIDUALS; FLY-ASH AMENDMENT; HEAVY-METALS; AQUEOUS-SOLUTIONS; CHEMICAL IMMOBILIZATION; POLLUTED SOILS; ACIDIC SOIL; INORGANIC AMENDMENTS; ACTIVATED CARBON; BAUXITE RESIDUE AB Metal and metalloid contamination of soil and sediment is a widespread problem both in urban and rural areas throughout the United States (U.S. EPA, 2014). Beneficial use of waste by-products as amendments to remediate metal-contaminated soils and sediments can provide major economic and environmental advantages on both a site-specific and national scale. These waste by-products can also reduce our need to mine virgin materials or produce synthetic materials for amendments. Waste by-products must not be hazardous or pose unacceptable risk to human health and the environment, and should be a suitable replacement for virgin and synthetic materials. This review serves to present the state of science on in situ remediation of metal-contaminated soil and sediment and the potential for beneficial usage of waste by-product materials. Not all unintended consequences can be fully understood or predicted prior to implementing a treatment option, however some realized, and potentially unrealized, benefits and unintended consequences are explored. C1 [Karna, Ranju R.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA. [Karna, Ranju R.; Luxton, Todd; Scheckel, Kirk G.] US EPA, Natl Risk Management Res Lab, 5995 Ctr Hill Ave, Cincinnati, OH 45224 USA. [Bronstein, Katherine E.; Redmon, Jennifer Hoponick] RTI Int, Res Triangle Pk, NC USA. RP Scheckel, KG (reprint author), US EPA, Natl Risk Management Res Lab, 5995 Ctr Hill Ave, Cincinnati, OH 45224 USA. EM Scheckel.kirk@epa.gov NR 203 TC 0 Z9 0 U1 8 U2 8 PU TAYLOR & FRANCIS INC PI PHILADELPHIA PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA SN 1064-3389 EI 1547-6537 J9 CRIT REV ENV SCI TEC JI Crit. Rev. Environ. Sci. Technol. PY 2017 VL 47 IS 2 BP 65 EP 129 DI 10.1080/10643389.2016.1275417 PG 65 WC Environmental Sciences SC Environmental Sciences & Ecology GA EM2VZ UT WOS:000395175200001 ER PT J AU Bowling, DR Schulze, ES Hall, SJ AF Bowling, David R. Schulze, Emily S. Hall, Steven J. TI Revisiting streamside trees that do not use stream water: can the two water worlds hypothesis and snowpack isotopic effects explain a missing water source? SO ECOHYDROLOGY LA English DT Article DE Acer grandidentatum; Acer negundo; groundwater; riparian; snow; water ID STABLE-ISOTOPES; SEASONAL SNOWPACK; UNSATURATED ZONE; HYDROGEN; OXYGEN; PLANT; SEPARATION; CLIMATE; RATIOS; XYLEM AB We revisit a classic ecohydrological study that showed streamside riparian trees in a semiarid mountain catchment did not use perennial stream water. The original study suggested that mature individuals of Acer negundo, Acer grandidentatum, and other species were dependent on water from deeper strata, possibly groundwater. We used a dual stable isotope approach (O-18 and H-2) to further examine the water sources of these trees. We tested the hypothesis that groundwater was the main tree water source, but found that neither groundwater nor stream water matched the isotope composition of xylem water during two growing seasons. Soil water (0-1m depth) was closest to and periodically overlapped with xylem water isotope composition, but overall, xylem water was isotopically enriched compared to all measured water sources. The two water worlds hypothesis postulates that soil water comprises isotopically distinct mobile and less mobile pools that do not mix, potentially explaining this disparity. We further hypothesized that isotopic effects during snowpack metamorphosis impart a distinct isotope signature to the less mobile soil water that supplies summer transpiration. Depth trends in water isotopes following snowmelt were consistent with the two water worlds hypothesis, but snow metamorphic isotope effects could not explain the highly enriched xylem water. Thus, the dual isotope approach did not unambiguously determine the water source(s) of these riparian trees. Further exploration of physical, geochemical, and biological mechanisms of water isotope fractionation and partitioning is necessary to resolve these data, highlighting critical challenges in the isotopic determination of plant water sources. C1 [Bowling, David R.; Schulze, Emily S.] Univ Utah, Dept Biol, 257 South 1400 East, Salt Lake City, UT 84112 USA. [Schulze, Emily S.] Los Alamos Natl Lab, Environm Management Div, Los Alamos, NM 87545 USA. [Hall, Steven J.] Univ Utah, Global Change & Sustainabil Ctr, 257 South 1400 East, Salt Lake City, UT 84112 USA. [Hall, Steven J.] Iowa State Univ, Dept Ecol Evolut & Organismal Biol, 251 Bessey Hall, Ames, IA 50011 USA. RP Bowling, DR (reprint author), Univ Utah, Dept Biol, 257 South 1400 East, Salt Lake City, UT 84112 USA. EM david.bowling@utah.edu FU Global Change and Sustainability Center at the University of Utah; University of Utah; U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, Terrestrial Ecosystem Science Program [DE-SC0010625]; NSF EPSCoR as part of the State of Utah EPSCoR Research Infrastructure Improvement Award [EPS 1208732] FX Thanks to J. Renee Brooks, an anonymous reviewer, and Eric Oerter for comments on the manuscript. We are grateful to Suzanne Bethers-Marchetti for extensive field and lab research during the early stages of this research and to Phil Gardner and Kip Solomon for installing the piezometers. Kip Solomon, John Sperry, Paul Brooks, and Todd Dawson provided many useful discussions. Thanks to Craig Cook, Suvankar Chakraborty, and Lori Long for lab analysis and to Lori Long, Allison Chan, Dave Eiriksson, La'Shaye Cobley, Simone Kavoka, Sean Schaeffer, and Kevin Hultine for help in the field. E. Schulze is grateful for a fellowship from the Global Change and Sustainability Center at the University of Utah. This project was funded by the University of Utah, with additional support from U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research, Terrestrial Ecosystem Science Program under Award Number DE-SC0010625, and from NSF EPSCoR grant EPS 1208732 awarded to Utah State University, as part of the State of Utah EPSCoR Research Infrastructure Improvement Award. NR 67 TC 1 Z9 1 U1 8 U2 8 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1936-0584 EI 1936-0592 J9 ECOHYDROLOGY JI Ecohydrology PD JAN PY 2017 VL 10 IS 1 AR UNSP e1771 DI 10.1002/eco.1771 PG 12 WC Ecology; Environmental Sciences; Water Resources SC Environmental Sciences & Ecology; Water Resources GA EK4AS UT WOS:000393870100011 ER PT J AU Joda, H Sedova, A Awan, W Flechsig, GU AF Joda, Hamdi Sedova, Ada Awan, Waqas Flechsig, Gerd-Uwe TI The Osmium Tetroxide Bipyridine-labeled DNA Probe: Hairpin Conformations and Characterization of Redox-label Behavior SO ELECTROANALYSIS LA English DT Article; Proceedings Paper CT 16th International Conference on Electroanalysis (ESEAC) CY 2016 CL Univ W England, Bath, ENGLAND SP Inst Bio Sensing Technol HO Univ W England DE Voltammetry; Gold electrode; Osmium tetroxide bipyridine; DNA Hybridization; Molecular beacon ID SINGLE-NUCLEOTIDE POLYMORPHISM; ELECTROCHEMICAL DETECTION; NUCLEIC-ACIDS; HYBRIDIZATION; SURFACES; ELECTRODES; SENSORS; PROTEINS; SEQUENCE; RNA AB Osmium tetroxide bipyridine ([OsO4(bpy)]) is a versatile label for DNA electrochemistry. Here we report our efforts to create an osmium tetroxide-labeled immobilized DNA probe for use in biosensing experiments. Our label is applied in-house, as opposed to many other covalent redox labels used with DNA. We developed an on-electrode labeling method that was able to avoid attack of our disulfide-based linker by the [OsO4(bpy)]. Our results include two different hairpin-based signal-off hybridization detection assays, each with robust, reproducible signal decrease on binding to complementary target. We also found that 6-mercapto-1-hexa-nol was able to interact with [OsO4(bpy)] in a stable manner when assembled at the surface, but was able to remove excess [OsO4(bpy)], which was found to adsorb strongly to the gold surface, and avoid MCH transformation, when applied after the labeling process. Furthermore, we found an increased adsorption affinity of [OsO4(bpy)]-labeled DNA onto gold, characterized the redox behavior of adsorbed [OsO4(bpy)], and determined voltammetric signals on the HMDE of our intact disulfide linker while verifying that this linker is attacked by [OsO4(bpy)] when in solution. C1 [Joda, Hamdi; Sedova, Ada; Awan, Waqas; Flechsig, Gerd-Uwe] SUNY Albany, 1400 Washington Ave, Albany, NY 12222 USA. [Joda, Hamdi] Univ Miami, Miller Sch Med, Dept Biochem & Mol Biol, 1011 NW 15th St, Miami, FL 33136 USA. [Sedova, Ada] Oak Ridge Natl Lab, Sci Comp Grp, Natl Ctr Computat Sci, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. RP Flechsig, GU (reprint author), SUNY Albany, 1400 Washington Ave, Albany, NY 12222 USA. EM gflechsig@albany.edu FU SUNY Albany FX The authors are grateful for financial support by start-up funds from SUNY Albany. NR 34 TC 0 Z9 0 U1 0 U2 0 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1040-0397 EI 1521-4109 J9 ELECTROANAL JI Electroanalysis PD JAN PY 2017 VL 29 IS 1 SI SI BP 51 EP 59 DI 10.1002/elan.201600523 PG 9 WC Chemistry, Analytical; Electrochemistry SC Chemistry; Electrochemistry GA EM0GD UT WOS:000394995900008 ER PT J AU Luo, W Khoo, YS Hacke, P Naumann, V Lausch, D Harvey, SP Singh, JP Chai, J Wang, Y Aberle, AG Ramakrishna, S AF Luo, Wei Khoo, Yong Sheng Hacke, Peter Naumann, Volker Lausch, Dominik Harvey, Steven P. Singh, Jai Prakash Chai, Jing Wang, Yan Aberle, Armin G. Ramakrishna, Seeram TI Potential-induced degradation in photovoltaic modules: a critical review SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Review ID SI-SOLAR-CELLS; CRYSTALLINE SILICON MODULES; HIGH-VOLTAGE BIAS; STACKING-FAULTS; PV MODULES; TRANSFORMERLESS INVERTER; LEAKAGE CURRENTS; FILM; SYSTEMS; DISLOCATIONS AB Potential-induced degradation (PID) has received considerable attention in recent years due to its detrimental impact on photovoltaic (PV) module performance under field conditions. Both crystalline silicon (c-Si) and thin-film PV modules are susceptible to PID. While extensive studies have already been conducted in this area, the understanding of the PID phenomena is still incomplete and it remains a major problem in the PV industry. Herein, a critical review of the available literature is given to serve as a one-stop source for understanding the current status of PID research. This paper also aims to provide an overview of future research paths to address PID-related issues. This paper consists of three parts. In the first part, the modelling of leakage current paths in the module package is discussed. The PID mechanisms in both c-Si and thin-film PV modules are also comprehensively reviewed. The second part summarizes various test methods to evaluate PV modules for PID. The last part focuses on studies related to PID in the omnipresent p-type c-Si PV modules. The dependence of temperature, humidity and voltage on the progression of PID is examined. Preventive measures against PID at the cell, module and system levels are illustrated. Moreover, PID recovery in standard p-type c-Si PV modules is also studied. Most of the findings from p-type c-Si PV modules are also applicable to other PV module technologies. C1 [Luo, Wei; Khoo, Yong Sheng; Singh, Jai Prakash; Chai, Jing; Wang, Yan; Aberle, Armin G.; Ramakrishna, Seeram] Natl Univ Singapore, SERIS, Singapore 117574, Singapore. [Luo, Wei; Ramakrishna, Seeram] Natl Univ Singapore, Dept Mech Engn, Singapore 11757, Singapore. [Hacke, Peter; Harvey, Steven P.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Naumann, Volker; Lausch, Dominik] Fraunhofer Ctr Silicon Photovolta CSP, D-06120 Halle, Saale, Germany. [Aberle, Armin G.] Natl Univ Singapore, Dept Elect & Comp Engn, Singapore 117583, Singapore. RP Khoo, YS (reprint author), Natl Univ Singapore, SERIS, Singapore 117574, Singapore. EM yongshengkhoo@nus.edu.sg FU National University of Singapore (NUS); National Research Foundation of Singapore through the Singapore Economic Development Board; U.S. Department of Energy [DE-AC36-08GO28308]; SuNLaMP program of the Office of Energy Efficiency & Renewable Energy FX The work at the Solar Energy Research Institute of Singapore (SERIS) was sponsored by the National University of Singapore (NUS) and the National Research Foundation of Singapore through the Singapore Economic Development Board. The work at the National Renewable Energy Laboratory (Peter Hacke and Steven P. Harvey) was supported by the U.S. Department of Energy under Contract No. DE-AC36-08GO28308. Funding was provided by the SuNLaMP program of the Office of Energy Efficiency & Renewable Energy. NR 169 TC 0 Z9 0 U1 5 U2 5 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2017 VL 10 IS 1 BP 43 EP 68 DI 10.1039/c6ee02271e PG 26 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA EM3IL UT WOS:000395208000002 ER PT J AU Noel, NK Habisreutinger, SN Wenger, B Klug, MT Horantner, MT Johnston, MB Nicholas, RJ Moore, DT Snaith, HJ AF Noel, Nakita K. Habisreutinger, Severin N. Wenger, Bernard Klug, Matthew T. Horantner, Maximilian T. Johnston, Michael B. Nicholas, Robin J. Moore, David T. Snaith, Henry J. TI A low viscosity, low boiling point, clean solvent system for the rapid crystallisation of highly specular perovskite films SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID ORGANOMETAL HALIDE PEROVSKITES; HETEROJUNCTION SOLAR-CELLS; THIN-FILMS; PERFORMANCE; DEPOSITION; TRIHALIDE; PHOTOVOLTAICS; LAYERS AB Perovskite-based photovoltaics have, in recent years, become poised to revolutionise the solar industry. While there have been many approaches taken to the deposition of this material, one-step spin-coating remains the simplest and most widely used method in research laboratories. Although spin-coating is not recognised as the ideal manufacturing methodology, it represents a starting point from which more scalable deposition methods, such as slot-dye coating or ink-jet printing can be developed. Here, we introduce a new, low-boiling point, low viscosity solvent system that enables rapid, room temperature crystallisation of methylammonium lead triiodide perovskite films, without the use of strongly coordinating aprotic solvents. Through the use of this solvent, we produce dense, pinhole free films with uniform coverage, high specularity, and enhanced optoelectronic properties. We fabricate devices and achieve stabilised power conversion efficiencies of over 18% for films which have been annealed at 100 degrees C, and over 17% for films which have been dried under vacuum and have undergone no thermal processing. This deposition technique allows uniform coating on substrate areas of up to 125 cm(2), showing tremendous promise for the fabrication of large area, high efficiency, solution processed devices, and represents a critical step towards industrial upscaling and large area printing of perovskite solar cells. C1 [Noel, Nakita K.; Habisreutinger, Severin N.; Wenger, Bernard; Klug, Matthew T.; Horantner, Maximilian T.; Johnston, Michael B.; Nicholas, Robin J.; Moore, David T.; Snaith, Henry J.] Univ Oxford, Dept Phys, Clarendon Lab, Parks Rd, Oxford OX1 3PU, England. [Moore, David T.] Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. RP Moore, DT; Snaith, HJ (reprint author), Univ Oxford, Dept Phys, Clarendon Lab, Parks Rd, Oxford OX1 3PU, England.; Moore, DT (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM david.moore@nrel.gov; h.snaith1@physics.ox.ac.uk OI Wenger, Bernard/0000-0001-9026-7064 FU Engineering and Physical Sciences Research Council (EPSRC); European Research Council (ERC) HYPER PROJECT [27988]; International Collaborative Energy Technology R&D Program of the Korean Institute of Energy Technology Evaluation and Planning (KETEP); National Renewable Energy Laboratory under DOE [DE-AC36-08GO28308] FX This work was supported by the Engineering and Physical Sciences Research Council (EPSRC), and the European Research Council (ERC) HYPER PROJECT no. 27988. S. N. H. acknowledges support from the International Collaborative Energy Technology R&D Program of the Korean Institute of Energy Technology Evaluation and Planning (KETEP). D. T. M. is supported by the National Renewable Energy Laboratory Director's Fellowship, funded under DOE contract number DE-AC36-08GO28308. The authors would like to thank Dr Alexandra Ramadan and Dr Pabitra K. Nayak for helpful discussions, and Jay B. Patel for assistance with EQE measurements. NR 42 TC 2 Z9 2 U1 9 U2 9 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 2017 VL 10 IS 1 BP 145 EP 152 DI 10.1039/c6ee02373h PG 8 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA EM3IL UT WOS:000395208000012 ER PT J AU Kang, ZY Mo, JK Yang, GQ Retterer, ST Cullen, DA Toops, TJ Green, JB Mench, MM Zhang, FY AF Kang, Zhenye Mo, Jingke Yang, Gaoqiang Retterer, Scott T. Cullen, David A. Toops, Todd J. Green, Johney B., Jr. Mench, Matthew M. Zhang, Feng-Yuan TI Investigation of thin/well-tunable liquid/gas diffusion layers exhibiting superior multifunctional performance in low-temperature electrolytic water splitting SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID EXCHANGE MEMBRANE ELECTROLYZER; ELECTROCHEMICAL IMPEDANCE SPECTROSCOPY; FUEL-CELLS; OXYGEN EVOLUTION; BIPOLAR PLATES; HYDROGEN-PRODUCTION; CURRENT COLLECTORS; ENERGY-PRODUCTION; PEM ELECTROLYSIS; STORAGE AB Liquid/gas diffusion layers (LGDLs), which are located between the catalyst layer (CL) and bipolar plate (BP), play an important role in enhancing the performance of water splitting in proton exchange membrane electrolyzer cells (PEMECs). They are expected to transport electrons, heat, and reactants/ products simultaneously with minimum voltage, current, thermal, interfacial, and fluidic losses. In this study, the thin titanium-based LGDLs with straight-through pores and well-defined pore morphologies are comprehensively investigated for the first time. The novel LGDL with a 400 mm pore size and 0.7 porosity achieved a best-ever performance of 1.66 V at 2 A cm(-2) and 80 degrees C, as compared to the published literature. The thin/well-tunable titanium based LGDLs remarkably reduce ohmic and activation losses, and it was found that porosity has a more significant impact on performance than pore size. In addition, an appropriate equivalent electrical circuit model has been established to quantify the effects of pore morphologies. The rapid electrochemical reaction phenomena at the center of the PEMEC are observed by coupling with high-speed and micro-scale visualization systems. The observed reactions contribute reasonable and pioneering data that elucidate the effects of porosity and pore size on the PEMEC performance. This study can be a new guide for future research and development towards high-efficiency and low-cost hydrogen energy. C1 [Kang, Zhenye; Mo, Jingke; Yang, Gaoqiang; Zhang, Feng-Yuan] Univ Tennessee, Dept Mech Aerosp & Biomed Engn, UT Space Inst, Knoxville, TN 37996 USA. [Retterer, Scott T.; Cullen, David A.; Toops, Todd J.; Green, Johney B., Jr.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Mench, Matthew M.] Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN USA. [Green, Johney B., Jr.] Natl Renewable Energy Lab, Golden, CO USA. RP Zhang, FY (reprint author), Univ Tennessee, Dept Mech Aerosp & Biomed Engn, UT Space Inst, Knoxville, TN 37996 USA. EM fzhang@utk.edu OI Cullen, David/0000-0002-2593-7866 FU U.S. Department of Energy's National Energy Technology Laboratory [DE-FE0011585] FX The authors greatly appreciate the support from U.S. Department of Energy's National Energy Technology Laboratory under Award DE-FE0011585. This research was partially conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. The authors also wish to express their appreciation to Dr Bo Han, Dr Lee Leonard, Dr Jacqueline Anne Johnson, William Barnhill, Stuart Steen, Alexander Terekhov, Douglas Warnberg, Kate Lansford, and Andrew Mays for their help. NR 66 TC 1 Z9 1 U1 6 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 2017 VL 10 IS 1 BP 166 EP 175 DI 10.1039/c6ee02368a PG 10 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA EM3IL UT WOS:000395208000014 ER PT J AU Kornblum, L Fenning, DP Faucher, J Hwang, J Boni, A Han, MG Morales-Acosta, MD Zhu, Y Altman, EI Lee, ML Ahn, CH Walker, FJ Shao-Horn, Y AF Kornblum, L. Fenning, D. P. Faucher, J. Hwang, J. Boni, A. Han, M. G. Morales-Acosta, M. D. Zhu, Y. Altman, E. I. Lee, M. L. Ahn, C. H. Walker, F. J. Shao-Horn, Y. TI Solar hydrogen production using epitaxial SrTiO3 on a GaAs photovoltaic SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID WATER OXIDATION; SILICON PHOTOANODES; CARBON-MONOXIDE; H-2 EVOLUTION; NEUTRAL PH; EFFICIENCY; OXYGEN; CELLS; LAYER; GAP AB We demonstrate an oxide-stabilized III-V photoelectrode architecture for solar fuel production from water in neutral pH. For this tunable architecture we demonstrate 100% Faradaic efficiency for hydrogen evolution, and incident photon-to-current efficiencies (IPCE) exceeding 50%. High IPCE for hydrogen evolution is a consequence of the low-loss interface achieved via epitaxial growth of a thin oxide on a GaAs solar cell. Developing optimal energetic alignment across the interfaces of the photoelectrode using well-established III-V technology is key to obtaining high performance. This advance constitutes a critical milestone towards efficient, unassisted fuel production from solar energy. C1 [Kornblum, L.; Ahn, C. H.; Walker, F. J.] Yale Univ, Dept Appl Phys, New Haven, CT 06511 USA. [Kornblum, L.; Morales-Acosta, M. D.; Altman, E. I.; Ahn, C. H.; Walker, F. J.] Yale Univ, Ctr Res Interface Struct & Phenomena, New Haven, CT 06511 USA. [Fenning, D. P.; Boni, A.; Shao-Horn, Y.] MIT, Dept Mech Engn, Cambridge, MA 02139 USA. [Fenning, D. P.] Univ Calif San Diego, Dept Nanoengn, La Jolla, CA 92093 USA. [Faucher, J.; Lee, M. L.] Yale Univ, Dept Elect Engn, New Haven, CT 06511 USA. [Hwang, J.; Shao-Horn, Y.] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Boni, A.] Univ Bologna, Dept Chem G Ciamician, Via Selmi 2, I-40126 Bologna, Italy. [Han, M. G.; Zhu, Y.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Altman, E. I.] Yale Univ, Dept Chem Engn & Environm Engn, New Haven, CT 06511 USA. [Ahn, C. H.] Yale Univ, Dept Mech Engn & Mat Sci, New Haven, CT 06511 USA. [Lee, M. L.] Univ Illinois, Dept Elect & Comp Engn, Urbana, IL 61801 USA. RP Walker, FJ (reprint author), Yale Univ, Dept Appl Phys, New Haven, CT 06511 USA.; Walker, FJ (reprint author), Yale Univ, Ctr Res Interface Struct & Phenomena, New Haven, CT 06511 USA.; Shao-Horn, Y (reprint author), MIT, Dept Mech Engn, Cambridge, MA 02139 USA.; Shao-Horn, Y (reprint author), MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. EM fred.walker@yale.edu; shaohorn@mit.edu FU NSF [DMR1309868]; MRSEC (CRISP) [DMR-1119826]; MIT Energy Initiative seed fund; MIT/Battelle postdoctoral program; ARPA-E Award [DE-AR0000508]; Materials Science and Engineering Divisions, Office of Basic Energy Sciences, of the US Department of Energy [DE-AC02-98CH10886] FX The authors (CHA, LK, MDAM, and FJW) acknowledge support from NSF DMR1309868 and EIA acknowledges support from MRSEC DMR-1119826 (CRISP). Support for MIT research is acknowledged from the MIT Energy Initiative seed fund and the Cooperative Agreement between the Masdar Institute of Science and Technology, Abu Dhabi, UAE and MIT, Reference Number 02/MI/MIT/CP/11/07633/GEN/G/00. DPF acknowledges the support of the MIT/Battelle postdoctoral program. JF and MLL acknowledge support from ARPA-E Award DE-AR0000508. The work at Brookhaven National Laboratory was supported by the Materials Science and Engineering Divisions, Office of Basic Energy Sciences, of the US Department of Energy, under Contract No. DE-AC02-98CH10886. The authors are grateful to Nir Pour for his expertise in preparing Fig. 1. The authors also thank Dr Ifan E. L. Stephens for discussions and assistance in measuring Pt wire, and Dr B. R. Lukanov for his contributions to the early stages of this project. NR 45 TC 0 Z9 0 U1 2 U2 2 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PY 2017 VL 10 IS 1 BP 377 EP 382 DI 10.1039/c6ee03170f PG 6 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA EM3IL UT WOS:000395208000035 ER PT J AU Rubin, DM Fairen, AG Martinez-Frias, J Frydenvang, J Gasnault, O Gelfenbaum, G Goetz, W Grotzinger, JP Le Mouelic, S Mangold, N Newsom, H Oehler, DZ Rapin, W Schieber, J Wiens, RC AF Rubin, David M. Fairen, A. G. Martinez-Frias, J. Frydenvang, J. Gasnault, O. Gelfenbaum, G. Goetz, W. Grotzinger, J. P. Le Mouelic, S. Mangold, N. Newsom, H. Oehler, D. Z. Rapin, W. Schieber, J. Wiens, R. C. TI Fluidized-sediment pipes in Gale crater, Mars, and possible Earth analogs SO GEOLOGY LA English DT Article ID CHEMCAM INSTRUMENT SUITE; ARABIA TERRA; DEPOSITS; SYSTEM; CANDOR; WATER; UNIT AB Since landing in Gale crater, the Mars Science Laboratory rover Curiosity has traversed fluvial, lacustrine, and eolian sedimentary rocks that were deposited within the crater similar to 3.6 to 3.2 b.y. ago. Here we describe structures interpreted to be pipes formed by vertical movement of fluidized sediment. Like many pipes on Earth, those in Gale crater are more resistant to erosion than the host rock; they form near other pipes, dikes, or deformed sediment; and some contain internal concentric or eccentric layering. These structures provide new evidence of the importance of subsurface aqueous processes in shaping the near-surface geology of Mars. C1 [Rubin, David M.] Univ Calif Santa Cruz, Dept Earth & Planetary Sci, Santa Cruz, CA 95064 USA. [Fairen, A. G.] CSIC, Inst Nacl Tecn Aeroespacial, Ctr Astrobiol, Torrejon De Ardoz 28850, Spain. [Fairen, A. G.] Cornell Univ, Dept Astron, Ithaca, NY 14853 USA. [Martinez-Frias, J.] Univ Complutense Madrid, CSIC, Inst Geociencias IGEO, E-28040 Madrid, Spain. [Frydenvang, J.; Rapin, W.; Wiens, R. C.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Gasnault, O.] Inst Rech Astrophys & Planetol, F-31400 Toulouse, France. [Gelfenbaum, G.] US Geol Survey, Pacific Coastal & Marine Sci Ctr, Santa Cruz, CA 95060 USA. [Goetz, W.] Max Planck Inst Solar Syst Res, D-37077 Gottingen, Germany. [Grotzinger, J. P.] CALTECH, Div Geol & Planetary Sci, Pasadena, CA 91125 USA. [Le Mouelic, S.; Mangold, N.] Univ Nantes, CNRS UMR6112, Lab Planetol & Geodynam Nantes, F-44322 Nantes 3, France. [Newsom, H.] Univ New Mexico, Inst Meteorit, Albuquerque, NM 87131 USA. [Oehler, D. Z.] NASA, LZ Technol, Johnson Space Ctr, Houston, TX 77058 USA. [Schieber, J.] Indiana Univ, Dept Geol Sci, Bloomington, IN 47408 USA. RP Rubin, DM (reprint author), Univ Calif Santa Cruz, Dept Earth & Planetary Sci, Santa Cruz, CA 95064 USA. FU NASA Mars Exploration Program; NASA MSL Participating Scientist Program; Project icyMARS, European Research Council [307496] FX This work could not have been completed without the NASA Mars Science Laboratory (MSL) engineering, management, and operations teams, supported by the NASA Mars Exploration Program. Support for Rubin, Goetz, and Oehler was provided by the NASA MSL Participating Scientist Program. Fairen was supported by the Project icyMARS, European Research Council Starting grant 307496. We thank Margie Chan, Andrew Hurst, David Loope, Massimo Moretti, Jeff Peakall, and James Schmitt for constructive reviews. NR 36 TC 0 Z9 0 U1 3 U2 3 PU GEOLOGICAL SOC AMER, INC PI BOULDER PA PO BOX 9140, BOULDER, CO 80301-9140 USA SN 0091-7613 EI 1943-2682 J9 GEOLOGY JI Geology PD JAN PY 2017 VL 45 IS 1 BP 7 EP 10 DI 10.1130/G38339.1 PG 4 WC Geology SC Geology GA EN6OT UT WOS:000396124000004 ER PT J AU Bauer, N Calvin, K Emmerling, J Fricko, O Fujimori, S Hilaire, J Eom, J Krey, V Kriegler, E Mouratiadou, I de Boer, HS van den Berg, M Carrara, S Daioglou, V Drouet, L Edmonds, JE Gernaat, D Havlik, P Johnson, N Klein, D Kyle, P Marangoni, G Masui, T Pietzcker, RC Strubegger, M Wise, M Riahi, K van Vuuren, DP AF Bauer, Nico Calvin, Katherine Emmerling, Johannes Fricko, Oliver Fujimori, Shinichiro Hilaire, Jerome Eom, Jiyong Krey, Volker Kriegler, Elmar Mouratiadou, Ioanna de Boer, Harmen Sytze van den Berg, Maarten Carrara, Samuel Daioglou, Vassilis Drouet, Laurent Edmonds, James E. Gernaat, David Havlik, Petr Johnson, Nils Klein, David Kyle, Page Marangoni, Giacomo Masui, Toshihiko Pietzcker, Robert C. Strubegger, Manfred Wise, Marshall Riahi, Keywan van Vuuren, Detlef P. TI Shared Socio-Economic Pathways of the Energy Sector - Quantifying the Narratives SO GLOBAL ENVIRONMENTAL CHANGE-HUMAN AND POLICY DIMENSIONS LA English DT Article DE Shared Socio-economic Pathways (SSPs); Integrated Assessment Models (IAMs); Energy system; Energy demand; Energy supply; Energy resources ID CLIMATE-CHANGE RESEARCH; 2 DEGREES-C; SCENARIO FRAMEWORK; FUTURE; AVAILABILITY; TECHNOLOGIES; CONVERGENCE; MITIGATION; PATTERNS AB Energy is crucial for supporting basic human needs, development and well-being. The future evolution of the scale and character of the energy system will be fundamentally shaped by socioeconomic conditions and drivers, available energy resources, technologies of energy supply and transformation, and end-use energy demand. However, because energy-related activities are significant sources of greenhouse gas (GHG) emissions and other environmental and social externalities, energy system development will also be influenced by social acceptance and strategic policy choices. All of these uncertainties have important implications for many aspects of economic and environmental sustainability, and climate change in particular. In the Shared-Socioeconomic Pathway (SSP) framework these uncertainties are structured into five narratives, arranged according to the challenges to climate change mitigation and adaptation. In this study we explore future energy sector developments across the five SSPs using Integrated Assessment Models (IAMs), and we also provide summary output and analysis for selected scenarios of global emissions mitigation policies. The mitigation challenge strongly corresponds with global baseline energy sector growth over the 21st century, which varies between 40% and 230% depending on final energy consumer behavior, technological improvements, resource availability and policies. The future baseline CO2-emission range is even larger, as the most energy-intensive SSP also incorporates a comparatively high share of carbon-intensive fossil fuels, and vice versa. Inter-regional disparities in the SSPs are consistent with the underlying socioeconomic assumptions; these differences are particularly strong in the SSPs with large adaptation challenges, which have little inter-regional convergence in long-term income and final energy demand levels. The scenarios presented do not include feedbacks of climate change on energy sector development. The energy sector SSPs with and without emissions mitigation policies are introduced and analyzed here in order to contribute to future research in climate sciences, mitigation analysis, and studies on impacts, adaptation and vulnerability. (C) 2016 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/). C1 [Bauer, Nico; Hilaire, Jerome; Kriegler, Elmar; Mouratiadou, Ioanna; Pietzcker, Robert C.] Potsdam Inst Climate Impact Res PIK, Potsdam, Germany. [Calvin, Katherine; Eom, Jiyong; Edmonds, James E.; Kyle, Page; Wise, Marshall; Riahi, Keywan] PNNL, College Pk, MD USA. [Emmerling, Johannes; Carrara, Samuel; Drouet, Laurent; Marangoni, Giacomo] FEEM, Venice, Italy. [Emmerling, Johannes; Carrara, Samuel; Drouet, Laurent; Marangoni, Giacomo] Ctr Euromediterraneo Cambiamenti Climat CMCC, Venice, Italy. [Fricko, Oliver; Krey, Volker; Havlik, Petr; Johnson, Nils; Strubegger, Manfred] Int Inst Appl Syst Anal IIASA, Vienna, Austria. [Fujimori, Shinichiro; Masui, Toshihiko] Natl Inst Environm Studies NIES, Tsukuba, Ibaraki, Japan. [Hilaire, Jerome] Mercator Res Inst Global Commons & Climate Change, Berlin, Germany. [Eom, Jiyong] KAIST Business Sch, Grad Sch Green Growth, Seoul, South Korea. [de Boer, Harmen Sytze; van den Berg, Maarten; Daioglou, Vassilis; van Vuuren, Detlef P.] Netherlands Environm Assessment Agcy PBL, Utrecht, Netherlands. [van Vuuren, Detlef P.] Univ Utrecht, Copernicus Inst Sustainable Dev, Utrecht, Netherlands. RP Bauer, N (reprint author), Potsdam Inst Climate Impact Res PIK, Potsdam, Germany. EM Nico.Bauer@pik-potsdam.de OI Fujimori, Shinichiro/0000-0001-7897-1796 FU German Federal Ministry of Education and Research (BMBF) [01LA11020B]; Ministry of the Environment, Japan [2-1402] FX N.B. and J.H. were supported by funding from the German Federal Ministry of Education and Research (BMBF), in the Call "Economics of Climate Change" (funding code 01LA11020B, Green Paradox). NIES is grateful for the research support of the "Global Environmental Research Fund" (2-1402) provided by the Ministry of the Environment, Japan. NR 61 TC 6 Z9 6 U1 0 U2 0 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0959-3780 EI 1872-9495 J9 GLOBAL ENVIRON CHANG JI Glob. Environ. Change-Human Policy Dimens. PD JAN PY 2017 VL 42 BP 316 EP 330 DI 10.1016/j.gloenvcha.2016.07.006 PG 15 WC Environmental Sciences; Environmental Studies; Geography SC Environmental Sciences & Ecology; Geography GA EL5AS UT WOS:000394634500027 ER PT J AU Fleetwood, DM Brown, D Girard, S Gerardin, S Quinn, H Kobayashi, D Esqueda, IS Robinson, W AF Fleetwood, Dan M. Brown, Dennis Girard, Sylvain Gerardin, Simone Quinn, Heather Kobayashi, Daisuke Esqueda, Ivan Sanchez Robinson, William TI Special NSREC 2016 Issue of the IEEE TRANSACTIONS ON NUCLEAR SCIENCE Comments by the Editors SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Editorial Material C1 [Fleetwood, Dan M.; Robinson, William] Vanderbilt Univ, 221 Kirkland Hall, Nashville, TN 37235 USA. [Brown, Dennis] IEEE NPSS, Washington, DC USA. [Girard, Sylvain] Univ St Etienne, St Etienne, France. [Gerardin, Simone] Univ Padua, I-35100 Padua, Italy. [Quinn, Heather] Los Alamos Natl Lab, Los Alamos, NM USA. [Kobayashi, Daisuke] ISAS JAXA, Tokyo, Japan. [Esqueda, Ivan Sanchez] USC ISI, Los Angeles, CA USA. RP Fleetwood, DM (reprint author), Vanderbilt Univ, 221 Kirkland Hall, Nashville, TN 37235 USA. NR 0 TC 0 Z9 0 U1 1 U2 1 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9499 EI 1558-1578 J9 IEEE T NUCL SCI JI IEEE Trans. Nucl. Sci. PD JAN PY 2017 VL 64 IS 1 BP 9 EP 9 DI 10.1109/TNS.2017.2656300 PN 1 PG 1 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA EO0RB UT WOS:000396404500002 ER PT J AU Khachatrian, A Roche, NJH Buchner, SP Koehler, AD Anderson, TJ Hobart, KD McMorrow, D LaLumondiere, SD Wells, NP Bonsall, J Dillingham, EC Karuza, P Brewe, DL Lotshaw, WT Moss, SC Ferlet-Cavrois, V Muschitiello, M AF Khachatrian, A. Roche, N. J. -H. Buchner, S. P. Koehler, A. D. Anderson, T. J. Hobart, K. D. McMorrow, D. LaLumondiere, S. D. Wells, N. P. Bonsall, J. Dillingham, E. C. Karuza, P. Brewe, D. L. Lotshaw, W. T. Moss, S. C. Ferlet-Cavrois, V. Muschitiello, M. TI Application of a Focused, Pulsed X-Ray Beam to the Investigation of Single-Event Transients in Al0.3Ga0.7N/GaN HEMTs SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 53rd IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 11-15, 2016 CL Portland, OR SP IEEE, IEEE Nucl & Plasma Sci Soc, Radiat Effects Comm DE Aluminum gallium nitride; high electron mobility transistor; pulsed X-rays; single event transients; two-dimensional electron gas ID ALGAN/GAN HEMTS; CHARGE COLLECTION; TRANSISTORS; ABSORPTION AB A focused, pulsed x-ray beam was used to compare SET characteristics in pristine and proton-irradiated Al0.3Ga0.7N/GaN HEMTs. Measured SET amplitudes and trailing-edge decay times were analyzed as was the collected charge, obtained by integrating the SET pulses over time. SETs generated in proton-irradiated HEMTs differed significantly from those in pristine HEMTs with regard to the decay times and collected charge. The decay times have previously been shown to be attributed to charge trapping by defect states that are caused either by imperfect material growth conditions or by proton-induced displacement damage. The longer decay times observed for proton-irradiated HEMTs are attributed to the presence of additional deep traps created when protons lose energy as they collide with the nuclei of constituent atoms. Comparison of electrical parameters measured before and immediately following exposure to the focused x-ray beam showed little change, confirming the absence of significant charge buildup in passivation layers by the x-rays themselves. A major advantage of the pulsed x-ray technique is that the region under the metal gate can be probed for single-event transients from the top side, an approach incompatible with pulsed-laser SEE testing that involves the use of visible light. C1 [Khachatrian, A.] Sotera Def, Annapolis Jct, MD 20701 USA. [Roche, N. J. -H.] George Washington Univ, Washington, DC 20052 USA. [Roche, N. J. -H.] Univ Montpellier 2, Montpellier 5, France. [Buchner, S. P.; Koehler, A. D.; Anderson, T. J.; Hobart, K. D.; McMorrow, D.] Naval Res Lab, Washington, DC 20375 USA. [LaLumondiere, S. D.; Wells, N. P.; Bonsall, J.; Dillingham, E. C.; Karuza, P.; Lotshaw, W. T.; Moss, S. C.] Aerosp Corp, El Segundo, CA 90009 USA. [Brewe, D. L.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Ferlet-Cavrois, V.; Muschitiello, M.] European Space Agcy, Estec, NL-2200 AG Noordwijk, Netherlands. RP Khachatrian, A (reprint author), Sotera Def, Annapolis Jct, MD 20701 USA. EM ani.khachatrian.ctr@nrl.navy.mil; stephen.buchner@nrl.navy.mil; stephen.d.lalumondiere@aero.org FU Defense Threat Reduction Agency; Department of the Navy FX This work was supported in part by the Defense Threat Reduction Agency and the Department of the Navy. NR 12 TC 0 Z9 0 U1 1 U2 1 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9499 EI 1558-1578 J9 IEEE T NUCL SCI JI IEEE Trans. Nucl. Sci. PD JAN PY 2017 VL 64 IS 1 BP 97 EP 105 DI 10.1109/TNS.2016.2641678 PN 1 PG 9 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA EO0RB UT WOS:000396404500015 ER PT J AU Aguirre, BA Bielejec, E Fleming, RM Vizkelethy, G Vaandrager, B Campbell, J Martin, WJ King, DB AF Aguirre, B. A. Bielejec, E. Fleming, R. M. Vizkelethy, G. Vaandrager, B. Campbell, J. Martin, W. J. King, D. B. TI Comparison of Gain Degradation and Deep Level Transient Spectroscopy in pnp Si Bipolar Junction Transistors Irradiated With Different Ion Species SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 53rd IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 11-15, 2016 CL Portland, OR SP IEEE, IEEE Nucl & Plasma Sci Soc, Radiat Effects Comm DE Deep level transient spectroscopy (DLTS); displacement damage; gain degradation; ion irradiation; Si BJT ID DISPLACEMENT DAMAGE; NEUTRON-IRRADIATION; HEAVY-IONS; SILICON; DEVICES; BEAM; DLTS AB We studied the effect of light ion and heavy ion irradiations on pnp Si BJTs. A mismatch in DLTS deep peak amplitude for devices with same final gain but irradiated with different ion species was observed. Also, different ions cause different gain degradation when the DLTS spectra are matched. Pre-dosed ion-irradiated samples show that ion induced ionization does not account for the differences in DLTS peak height but isochronal annealing studies suggest that light ions produce more VP defects than heavy ions to compensate for the lack of clusters that heavy ions produce. The creation of defect clusters by heavy ions is evident by the higher content of E4 and V-2* defects compared to light ions. C1 [Aguirre, B. A.; Bielejec, E.; Fleming, R. M.; Vizkelethy, G.; Vaandrager, B.; Campbell, J.; Martin, W. J.; King, D. B.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. RP Aguirre, BA (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM baaguir@sandia.gov; esbiele@sandia.gov; rmflemi@sandia.gov; gvizkel@sandia.gov; bvaandr@sandia.gov; jcampb2@sandia.gov; wjmarti@sandia.gov; dbking@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000. SAND2016-6546 C] FX Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed-Martin Company, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. SAND2016-6546 C. NR 23 TC 0 Z9 0 U1 1 U2 1 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9499 EI 1558-1578 J9 IEEE T NUCL SCI JI IEEE Trans. Nucl. Sci. PD JAN PY 2017 VL 64 IS 1 BP 190 EP 196 DI 10.1109/TNS.2016.2636809 PN 1 PG 7 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA EO0RB UT WOS:000396404500028 ER PT J AU Zhang, EX Fleetwood, DM Hachtel, JA Liang, CD Reed, RA Alles, ML Schrimpf, RD Linten, D Mitard, J Chisholm, MF Pantelides, ST AF Zhang, En Xia Fleetwood, Daniel M. Hachtel, Jordan A. Liang, Chundong Reed, Robert A. Alles, Michael L. Schrimpf, Ronald D. Linten, Dimitri Mitard, Jerome Chisholm, Matthew F. Pantelides, Sokrates T. TI Total Ionizing Dose Effects on Strained Ge pMOS FinFETs on Bulk Si SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 53rd IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 11-15, 2016 CL Portland, OR SP IEEE, IEEE Nucl & Plasma Sci Soc, Radiat Effects Comm DE 10 keV X-ray; geometry dependence; germanium FinFETs; total ionizing dose ID DEPENDENCE; RADIATION; MOSFETS; TRANSISTORS; NOISE AB We have characterized the total ionizing dose response of strained Ge pMOS FinFETs built on bulk Si using a fin replacement process. Devices irradiated to 1.0 Mrad(SiO2) show minimal transconductance degradation (less than 5%), very small V-th shifts (less than 40 mV in magnitude) and very little ON/OFF current ratio degradation (<5%), and only modest variation in radiation response with transistor geometry (typically less than normal part-to-part variation). Both before and after irradiation, the performance of these strained Ge pMOS FinFETs is far superior to that of past generations of planar Ge pMOS devices. These improved properties result from significant improvements in processing technology, as well as the enhanced gate control provided by the strained Ge FinFET technology. C1 [Zhang, En Xia; Fleetwood, Daniel M.; Liang, Chundong; Reed, Robert A.; Alles, Michael L.; Schrimpf, Ronald D.] Vanderbilt Univ, Dept Elect Engn & Comp Sci, 221 Kirkland Hall, Nashville, TN 37235 USA. [Hachtel, Jordan A.; Pantelides, Sokrates T.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA. [Hachtel, Jordan A.; Pantelides, Sokrates T.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Linten, Dimitri; Mitard, Jerome] IMEC, Kapeldreef 75, B-3001 Leuven, Belgium. [Chisholm, Matthew F.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Zhang, EX (reprint author), Vanderbilt Univ, Dept Elect Engn & Comp Sci, 221 Kirkland Hall, Nashville, TN 37235 USA. EM enxia.zhang@vanderbilt.edu; dan.fleetwood@vanderbilt.edu; jordan.a.hachtel@vanderbilt.edu; chundong.liang@vanderbilt.edu; robert.reed@vanderbilt.edu; mike.alles@vanderbilt.edu; ron.schrimpf@vanderbilt.edu; linten@imec.be; mitard@imec.be; chisholmmf@ornl.gov; pantelides@vanderbilt.edu FU AFRL; AFOSR through the Hi-REV program; Defense Threat Reduction Agency; Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; [DE-FG02-09ER46554] FX This work was supported by AFRL and AFOSR through the Hi-REV program and by the Defense Threat Reduction Agency through its Basic Research program. The work at Oak Ridge was supported by the Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Additional support was provided from grant DE-FG02-09ER46554. NR 26 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9499 EI 1558-1578 J9 IEEE T NUCL SCI JI IEEE Trans. Nucl. Sci. PD JAN PY 2017 VL 64 IS 1 BP 226 EP 232 DI 10.1109/TNS.2016.2635023 PN 1 PG 7 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA EO0RB UT WOS:000396404500033 ER PT J AU King, MP Wu, X Eller, M Samavedam, S Shaneyfelt, MR Silva, AI Draper, BL Rice, WC Meisenheimer, TL Felix, JA Zhang, EX Haeffner, TD Ball, DR Shetler, KJ Alles, ML Kauppila, JS Massengill, LW AF King, M. P. Wu, X. Eller, M. Samavedam, S. Shaneyfelt, M. R. Silva, A. I. Draper, B. L. Rice, W. C. Meisenheimer, T. L. Felix, J. A. Zhang, E. X. Haeffner, T. D. Ball, D. R. Shetler, K. J. Alles, M. L. Kauppila, J. S. Massengill, L. W. TI Analysis of TID Process, Geometry, and Bias Condition Dependence in 14-nm FinFETs and Implications for RF and SRAM Performance SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 53rd IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 11-15, 2016 CL Portland, OR SP IEEE, IEEE Nucl & Plasma Sci Soc, Radiat Effects Comm DE FinFET; leakage current; threshold voltage shift; total ionizing dose ID SHALLOW-TRENCH ISOLATION; ISOLATION OXIDES; MOS DEVICES; RADIATION; TECHNOLOGIES; TRANSISTORS; DEGRADATION; IMPACT; YIELD AB Total ionizing dose results are provided, showing the effects of different threshold adjust implant processes and irradiation bias conditions of 14-nm FinFETs. Minimal radiation-induced threshold voltage shift across a variety of transistor types is observed. Off-state leakage current of nMOSFET transistors exhibits a strong gate bias dependence, indicating electrostatic gate control of the sub-fin region and the corresponding parasitic conduction path are the largest concern for radiation hardness in FinFET technology. The high-V-th transistors exhibit the best irradiation performance across all bias conditions, showing a reasonably small change in off-state leakage current and V-th, while the low-V-th transistors exhibit a larger change in off-state leakage current. The "worst-case" bias condition during irradiation for both pull-down and pass-gate nMOSFETs in static random access memory is determined to be the on-state (V-gs = V-dd). We find the nMOSFET pull-down and pass-gate transistors of the SRAM bit-cell show less radiation-induced degradation due to transistor geometry and channel doping differences than the low-V-th transistor. Near-threshold operation is presented as a methodology for reducing radiation-induced increases in off-state device leakage current. In a 14-nm FinFET technology, the modeling indicates devices with high channel stop doping show the most robust response to TID allowing stable operation of ring oscillators and the SRAM bit-cell with minimal shift in critical operating characteristics. C1 [King, M. P.; Shaneyfelt, M. R.; Silva, A. I.; Draper, B. L.; Rice, W. C.; Meisenheimer, T. L.; Felix, J. A.] Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. [Wu, X.; Eller, M.; Samavedam, S.] GlobalFoundries, Malta, NY 12020 USA. [Zhang, E. X.; Haeffner, T. D.; Ball, D. R.; Shetler, K. J.; Alles, M. L.; Kauppila, J. S.; Massengill, L. W.] Vanderbilt Univ, 221 Kirkland Hall, Nashville, TN 37235 USA. RP King, MP (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM mpking@sandia.gov; kevin.wu@globalfoundries.com; lloyd.massengill@vanderbilt.edu FU Sandia's Laboratory-Directed Research and Development program; U.S. Department of Energy's National Nuclear Security Administration [DE-AC0494AL85000]; Defense Threat Reduction Agency (DTRA) [HDTRA1-13-C-0063] FX The work at Sandia National Laboratories was supported by Sandia's Laboratory-Directed Research and Development program. SNL 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-AC0494AL85000. The work at Vanderbilt University was supported in part by the Defense Threat Reduction Agency (DTRA) under contract HDTRA1-13-C-0063. NR 25 TC 0 Z9 0 U1 4 U2 4 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9499 EI 1558-1578 J9 IEEE T NUCL SCI JI IEEE Trans. Nucl. Sci. PD JAN PY 2017 VL 64 IS 1 BP 285 EP 292 DI 10.1109/TNS.2016.2634538 PN 1 PG 8 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA EO0RB UT WOS:000396404500042 ER PT J AU George, JS Clymer, DA Turflinger, TL Mason, LW Stone, S Koga, R Beach, E Huntington, K Lauenstein, JM Titus, J Sivertz, M AF George, J. S. Clymer, D. A. Turflinger, T. L. Mason, L. W. Stone, S. Koga, R. Beach, E. Huntington, K. Lauenstein, J. -M. Titus, J. Sivertz, M. TI Response Variability in Commercial MOSFET SEE Qualification SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 53rd IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 11-15, 2016 CL Portland, OR SP IEEE, IEEE Nucl & Plasma Sci Soc, Radiat Effects Comm DE Failure distribution; MOSFET; single-event burnout; trench ID POWER MOSFETS; BURNOUT; IRRADIATION; DEGRADATION; HARDNESS; PROTON; SPACE AB Single-event effects (SEE) evaluation of five different part types of next generation, commercial trench MOSFETs indicates large part-to-part variation in determining a safe operating area (SOA) for drain-source voltage (VDS) following a test campaign that exposed >50 samples per part type to heavy ions. These results suggest a determination of a SOA using small sample sizes may fail to capture the full extent of the part-to-part variability. An example method is discussed for establishing a Safe Operating Area using a one-sided statistical tolerance limit based on the number of test samples. Burn-in is shown to be a critical factor in reducing part-to-part variation in part response. Implications for radiation qualification requirements are also explored. C1 [George, J. S.; Turflinger, T. L.; Koga, R.] Aerosp Corp, El Segundo, CA 90245 USA. [Clymer, D. A.; Mason, L. W.; Stone, S.; Beach, E.; Huntington, K.] Lockheed Martin Corp, Littleton, CO 80125 USA. [Lauenstein, J. -M.] NASA GSFC, Greenbelt, MD 20771 USA. [Titus, J.] NAVSEA Crane, Crane, IN 47522 USA. [Sivertz, M.] Brookhaven Natl Lab, NASA Space Radiat Lab, Upton, NY 11973 USA. RP George, JS (reprint author), Aerosp Corp, El Segundo, CA 90245 USA. EM Jeffrey.S.George@aero.org NR 22 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9499 EI 1558-1578 J9 IEEE T NUCL SCI JI IEEE Trans. Nucl. Sci. PD JAN PY 2017 VL 64 IS 1 BP 317 EP 324 DI 10.1109/TNS.2016.2633358 PN 1 PG 8 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA EO0RB UT WOS:000396404500046 ER PT J AU Quinn, H Baker, Z Fairbanks, T Tripp, JL Duran, G AF Quinn, Heather Baker, Zachary Fairbanks, Tom Tripp, Justin L. Duran, George TI Robust Duplication With Comparison Methods in Microcontrollers SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 53rd IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 11-15, 2016 CL Portland, OR SP IEEE, IEEE Nucl & Plasma Sci Soc, Radiat Effects Comm DE Soft errors; software; software fault diagnosis; software fault tolerance ID FAULT-TOLERANCE; SOFTWARE; RESILIENCE AB Commercial microprocessors could be useful computational platforms in space systems, as long as the risk is bound. Many spacecraft are computationally constrained because all of the computation is done on a single radiation-hardened microprocessor. It is possible that a commercial microprocessor could be used for configuration, monitoring and background tasks that are not mission critical. Most commercial microprocessors are affected by radiation, including single-event effects (SEEs) that could be destructive to the component or corrupt the data. Part screening can help designers avoid components with destructive failure modes, and mitigation can suppress data corruption. We have been experimenting with a method for masking radiation-induced faults through the software executing on the microprocessor. While triple-modular redundancy (TMR) techniques are very effective at masking faults in software, the increased amount of execution time to complete the computation is not desirable. In this paper we present a technique for combining duplication with compare (DWC) with TMR that decreases observable errors by as much as 145 times with only a 2.35 time decrease in performance. C1 [Quinn, Heather; Baker, Zachary; Fairbanks, Tom; Tripp, Justin L.; Duran, George] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Quinn, H (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM hquinn@lanl.gov NR 18 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9499 EI 1558-1578 J9 IEEE T NUCL SCI JI IEEE Trans. Nucl. Sci. PD JAN PY 2017 VL 64 IS 1 BP 338 EP 345 DI 10.1109/TNS.2016.2634781 PN 1 PG 8 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA EO0RB UT WOS:000396404500049 ER PT J AU Tonigan, AM Parma, EJ Martin, WJ AF Tonigan, Andrew M. Parma, Edward J. Martin, William J. TI The Development of a High Sensitivity Neutron Displacement Damage Sensor SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 53rd IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 11-15, 2016 CL Portland, OR SP IEEE, IEEE Nucl & Plasma Sci Soc, Radiat Effects Comm DE Bipolar devices; displacement damage; neutron radiation effects; radiation monitoring ID BIPOLAR JUNCTION TRANSISTORS; SILICON; IRRADIATION; DEVICES AB The capability to characterize the neutron energy spectrum and fluence received by a test object is crucial to understanding the damage effects observed in electronic components. For nuclear research reactors and high energy density physics facilities this can pose exceptional challenges, especially with low level neutron fluences. An ASTM test method for characterizing neutron environments utilizes the 2N2222A transistor as a 1-MeV equivalent neutron fluence sensor and is applicable for environments with 1 x 10(12) - 1 x 10(14) 1-MeV(Si)-Eqv.-n/cm(2). In this work we seek to extend the range of this test method to lower fluence environments utilizing the 2N1486 transistor. The 2N1486 is shown to be an effective neutron displacement damage sensor as low as 1 x 10(10) 1-MeV(Si)-Eqv.-n/cm(2). C1 [Tonigan, Andrew M.; Parma, Edward J.; Martin, William J.] Sandia Natl Labs, Albuquerque, NM 87123 USA. [Tonigan, Andrew M.] Vanderbilt Univ, Dept Elect Engn & Comp Sci, Nashville, TN 37212 USA. RP Tonigan, AM (reprint author), Sandia Natl Labs, Albuquerque, NM 87123 USA. EM andrew.m.tonigan@vanderbilt.edu FU Sandia National Laboratories; U.S. Department of Energy's National Nuclear Security Administration [DEAC04-94AL85000] FX This work was supported by Sandia National Laboratories. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed-Martin Company, for the U.S. Department of Energy's National Nuclear Security Administration under contract DEAC04-94AL85000. NR 19 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9499 EI 1558-1578 J9 IEEE T NUCL SCI JI IEEE Trans. Nucl. Sci. PD JAN PY 2017 VL 64 IS 1 BP 346 EP 352 DI 10.1109/TNS.2016.2632525 PN 1 PG 7 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA EO0RB UT WOS:000396404500050 ER PT J AU Gerardin, S Bagatin, M Paccagnella, A Visconti, A Bonanomi, M Calabrese, M Chiavarone, L Ferlet-Cavrois, V Schwank, JR Shaneyfelt, MR Dodds, N Trinczek, M Blackmore, E AF Gerardin, S. Bagatin, M. Paccagnella, A. Visconti, A. Bonanomi, M. Calabrese, M. Chiavarone, L. Ferlet-Cavrois, V. Schwank, J. R. Shaneyfelt, M. R. Dodds, N. Trinczek, M. Blackmore, E. TI Upsets in Erased Floating Gate Cells With High-Energy Protons SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 53rd IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 11-15, 2016 CL Portland, OR SP IEEE, IEEE Nucl & Plasma Sci Soc, Radiat Effects Comm DE Flash memories; high-energy protons; non-volatile memories; single event upsets ID NAND FLASH MEMORIES; CHARACTERIZING RADIATION; ERRORS AB We discuss upsets in erased floating gate cells, due to large threshold voltage shifts, using statistical distributions collected on a large number of memory cells. The spread in the neutral threshold voltage appears to be too low to quantitatively explain the experimental observations in terms of simple charge loss, at least in SLC devices. The possibility that memories exposed to high energy protons and heavy ions exhibit negative charge transfer between programmed and erased cells is investigated, although the analysis does not provide conclusive support to this hypothesis. C1 [Gerardin, S.; Bagatin, M.; Paccagnella, A.] Univ Padua, Dept Informat Engn, I-35131 Padua, Italy. [Gerardin, S.; Paccagnella, A.] Ist Nazl Fis Nucl, I-35131 Padua, Italy. [Visconti, A.; Bonanomi, M.; Calabrese, M.; Chiavarone, L.] Micron Technol, Micron Proc R&D, Vimercate, Italy. [Ferlet-Cavrois, V.] ESA ESTEC, TEC QEC, Noordwijk, Netherlands. [Schwank, J. R.; Shaneyfelt, M. R.; Dodds, N.] Sandia Natl Labs, Albuquerque, NM 87123 USA. [Trinczek, M.; Blackmore, E.] TRIUMF, Vancouver, BC V6T 2A3, Canada. RP Gerardin, S (reprint author), Univ Padua, Dept Informat Engn, I-35131 Padua, Italy. EM simone.gerardin@dei.unipd.it 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 18 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9499 EI 1558-1578 J9 IEEE T NUCL SCI JI IEEE Trans. Nucl. Sci. PD JAN PY 2017 VL 64 IS 1 BP 421 EP 426 DI 10.1109/TNS.2016.2636830 PN 1 PG 6 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA EO0RB UT WOS:000396404500060 ER PT J AU Griffin, PJ Cooper, PJ AF Griffin, Patrick J. Cooper, Philip J. TI Influence of the Damage Partition Function on the Uncertainty of the Silicon Displacement Damage Metric SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 53rd IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 11-15, 2016 CL Portland, OR SP IEEE, IEEE Nucl & Plasma Sci Soc, Radiat Effects Comm DE 1-MeV(Si); displacement damage; neutron damage; neutron kerma; partition function; potential; silicon; uncertainty ID COMPUTER-SIMULATION; NUCLEAR-DATA; NIEL; SEMICONDUCTORS; PROPAGATION; COVARIANCES; CASCADES; IONS AB The effect of uncertainty in the energy partition function on the silicon displacement damage metric is presented. Through the use of a Total Monte Carlo approach, the effect of uncertainty in the underlying electronic and nuclear ion interaction potentials, which are used to define the damage partition function, is propagated into an uncertainty in the silicon damage metric. This uncertainty is expressed as an energy-dependent covariance matrix which permits this uncertainty component to be combined with other uncertainty components, e. g. uncertainty due to the knowledge of the nuclear interaction data or to the treatment of the damage in the threshold displacement region. This approach provides a rigorous treatment of uncertainty due to the damage metric which can then be propagated in uncertainty estimates for various applications, e. g. when examining damage equivalence between different neutron sources. A strong energy-dependent correlation is found in this uncertainty component. C1 [Griffin, Patrick J.] Sandia Natl Labs, Radiat & Elect Sci Ctr, POB 5800, Albuquerque, NM 87185 USA. [Cooper, Philip J.] Sandia Natl Labs, Appl Nucl Technol Dept, POB 5800, Albuquerque, NM 87185 USA. RP Griffin, PJ (reprint author), Sandia Natl Labs, Radiat & Elect Sci Ctr, POB 5800, Albuquerque, NM 87185 USA. EM pjgriff@sandia.gov; pjcooper919@msn.com FU U.S. Department of Energy [DE-AC04-94AL85000] FX Sandia is a multi-mission laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. Department of Energy under contract DE-AC04-94AL85000. NR 25 TC 0 Z9 0 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9499 EI 1558-1578 J9 IEEE T NUCL SCI JI IEEE Trans. Nucl. Sci. PD JAN PY 2017 VL 64 IS 1 BP 574 EP 581 DI 10.1109/TNS.2016.2608336 PN 1 PG 8 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA EO0RB UT WOS:000396404500081 ER PT J AU Liu, CZ Lin, ZH AF Liu, Changzheng Lin, Zhenhong TI How uncertain is the future of electric vehicle market: Results from Monte Carlo simulations using a nested logit model SO INTERNATIONAL JOURNAL OF SUSTAINABLE TRANSPORTATION LA English DT Article DE Charging infrastructure; consumer choice; electric vehicles; energy transition; market penetration; Monte Carlo simulation ID ALTERNATIVE-FUEL VEHICLES; CHARGING INFRASTRUCTURE; PREFERENCES AB Plug-in electric vehicles (PEVs) are widely regarded as an important component of the technology portfolio designed to accomplish policy goals in sustainability and energy security. However, the market acceptance of PEVs in the future remains largely uncertain from today's perspective. By integrating a consumer choice model based on nested multinomial logit and Monte Carlo simulation, this study analyzes the uncertainty of PEV market penetration using Monte Carlo simulation. Results suggest that the future market for PEVs is highly uncertain and there is a substantial risk of low penetration in the early and midterm market. Top factors contributing to market share variability are price sensitivities, energy cost, range limitation, and charging availability. The results also illustrate the potential effect of public policies in promoting PEVs through investment in battery technology and infrastructure deployment. Continued improvement of battery technologies and deployment of charging infrastructure alone do not necessarily reduce the spread of market share distributions, but may shift distributions toward right, i.e., increase the probability of having great market success. C1 [Liu, Changzheng; Lin, Zhenhong] Natl Transportat Res Ctr, Oak Ridge Natl Lab, 2360 Cherahala Blvd, Knoxville, TN 37932 USA. RP Liu, CZ (reprint author), Natl Transportat Res Ctr, Oak Ridge Natl Lab, 2360 Cherahala Blvd, Knoxville, TN 37932 USA. EM liuc2@ornl.gov FU U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office; U.S. Department of Energy [DE-AC05-00OR22725]; Department of Energy FX This research is sponsored by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The U.S. Government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). NR 31 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 1556-8318 EI 1556-8334 J9 INT J SUSTAIN TRANSP JI Int. J. Sustain. Transp. PY 2017 VL 11 IS 4 BP 237 EP 247 DI 10.1080/15568318.2016.1248583 PG 11 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Environmental Studies; Transportation SC Science & Technology - Other Topics; Environmental Sciences & Ecology; Transportation GA EK3CK UT WOS:000393803400001 ER PT J AU Ahn, CH Dilmore, R Wang, JYL AF Ahn, Chong Hyun Dilmore, Robert Wang, John Yilin TI Modeling of Hydraulic Fracture Propagation in Shale Gas Reservoirs: A Three-Dimensional, Two-Phase Model SO JOURNAL OF ENERGY RESOURCES TECHNOLOGY-TRANSACTIONS OF THE ASME LA English DT Article DE 3D hydraulic fracture propagation modeling ID NUMERICAL-SIMULATION AB A three-dimensional, two-phase, dual-continuum hydraulic fracture (HF) propagation simulator was developed and implemented. This paper presents a detailed method for efficient and effective modeling of the fluid flow within fracture and matrix as well as fluid leakoff, fracture height growth, and the fracture network propagation. Both a method for solving the system of coupled equations, and a verification of the developed model are presented herein. C1 [Ahn, Chong Hyun; Wang, John Yilin] Penn State Univ, Lab Petr Res 3S, Dept Energy & Mineral Engn, Petr & Nat Gas Engn, 202 Hosler Bldg, University Pk, PA 16802 USA. [Ahn, Chong Hyun; Wang, John Yilin] Penn State Univ, Lab Petr Res 3S, EMS Energy Inst, 202 Hosler Bldg, University Pk, PA 16802 USA. [Dilmore, Robert] US DOE, Natl Energy Technol Lab, 626 Cochrans Mill Rd,POB 10940, Pittsburgh, PA 15236 USA. RP Ahn, CH (reprint author), Penn State Univ, Lab Petr Res 3S, Dept Energy & Mineral Engn, Petr & Nat Gas Engn, 202 Hosler Bldg, University Pk, PA 16802 USA.; Ahn, CH (reprint author), Penn State Univ, Lab Petr Res 3S, EMS Energy Inst, 202 Hosler Bldg, University Pk, PA 16802 USA. EM cza5010@psu.edu; robert.dilmore@netl.doe.gov; john.wang@psu.edu FU National Energy Technology Laboratory [DE-FE0004000]; Department of Energy, National Energy Technology Laboratory, an agency of the United States Government; URS Energy & Construction, Inc. FX This technical effort was performed in collaboration with researchers from National Energy Technology Laboratory under the RES Contract No. DE-FE0004000.; 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 53 TC 0 Z9 0 U1 3 U2 3 PU ASME PI NEW YORK PA TWO PARK AVE, NEW YORK, NY 10016-5990 USA SN 0195-0738 J9 J ENERG RESOUR-ASME JI J. Energy Resour. Technol.-Trans. ASME PD JAN PY 2017 VL 139 IS 1 AR 012903 DI 10.1115/1.4033856 PG 13 WC Energy & Fuels SC Energy & Fuels GA EK4FG UT WOS:000393881900018 ER PT J AU Moiz, AA Cung, KD Lee, SY AF Moiz, Ahmed Abdul Cung, Khanh D. Lee, Seong-Young TI Simultaneous Schlieren-PLIF Studies for Ignition and Soot Luminosity Visualization With Close-Coupled High-Pressure Double Injections of n-Dodecane SO JOURNAL OF ENERGY RESOURCES TECHNOLOGY-TRANSACTIONS OF THE ASME LA English DT Article ID MULTIPLE-INJECTION; FORMALDEHYDE PLIF; COMBUSTION AB Studies are performed in a constant volume preburn type combustion vessel over a range of ambient temperatures (750 K, 800 K, and 900 K) at constant density (22.8 kg/m(3)) with 15% O-2 by volume in the ambient at 1200 bar (n-dodecane) fuel injection pressure. The influence of the pilot (first) spray flame on the ignition and combustion characteristics of the main (second) injection is investigated while varying injection pressure, dwell time, and injection strategy. Simultaneous schlieren (with soot luminosity imaging) and 355 nm planar laser-induced fluorescence (PLIF) imaging for formaldehyde (CH2O) and polycyclic aromatic hydrocarbons (PAH) visualization was performed. At both 900K and 800 K ambient, main injection exhibits a reduction in ignition delay (ID) by a factor of 2 over their respective pilots. For the ambient temperature condition of 750 K, reducing injection pressure from 1500 bar to 1200 bar causes a significant increase in ignition delay (by similar to 0.8 ms), which was attributed to the influence of injection pressure on spray-mixing and early development of cool flame. Also, at 750 K ambient condition, multiple injection schedule having two 0.5 ms injections separated by a 0.5 ms dwell was found to have a shorter ignition delay than a single 0.5 ms injection. Studies carried at an 800K ambient show that by increasing the dwell time, main interaction with pilot reactive intermediates can be controlled to avoid an early rich ignition of the main spray and to reduce soot precursors. C1 [Moiz, Ahmed Abdul] Michigan Technol Univ, MEEM, RL Smith Bldg,1400 Townsend Dr, Houghton, MI 49931 USA. [Cung, Khanh D.] Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. [Lee, Seong-Young] Michigan Technol Univ, MEEM, 917 RL Smith Bldg,1400 Townsend Dr, Houghton, MI 49931 USA. RP Moiz, AA (reprint author), Michigan Technol Univ, MEEM, RL Smith Bldg,1400 Townsend Dr, Houghton, MI 49931 USA. EM amoiz@mtu.edu; kcung@anl.gov; sylee@mtu.edu FU NSF/DOE [NSF-1258720]; U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357]; DOE's Office of Vehicle Technologies, Office of Energy Efficiency and Renewable Energy [DE-AC02-06CH11357] FX This work is partially supported by NSF/DOE program (NSF-1258720) under NSF program manager Dr. Ruey-Hung Chen and DOE program manager Mr. Gurpreet Singh. 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 U.S. Government retains for itself, and others acting on its behalf, a paid-up nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. The research was funded by DOE's Office of Vehicle Technologies, Office of Energy Efficiency and Renewable Energy under Contract No. DE-AC02-06CH11357. The authors would like to thank Dr. Scott Skeen (Sandia National Lab) for the fruitful discussions as part of the ECN program. NR 34 TC 0 Z9 0 U1 0 U2 0 PU ASME PI NEW YORK PA TWO PARK AVE, NEW YORK, NY 10016-5990 USA SN 0195-0738 J9 J ENERG RESOUR-ASME JI J. Energy Resour. Technol.-Trans. ASME PD JAN PY 2017 VL 139 IS 1 AR 012207 DI 10.1115/1.4035071 PG 12 WC Energy & Fuels SC Energy & Fuels GA EK4FG UT WOS:000393881900015 ER PT J AU Rice, MS Gupta, S Treiman, AH Stack, KM Calef, F Edgar, LA Grotzinger, J Lanza, N Le Deit, L Lasue, J Siebach, KL Vasavada, A Wiens, RC Williams, J AF Rice, Melissa S. Gupta, Sanjeev Treiman, Allan H. Stack, Kathryn M. Calef, Fred Edgar, Lauren A. Grotzinger, John Lanza, Nina Le Deit, Laetitia Lasue, Jeremie Siebach, Kirsten L. Vasavada, Ashwin Wiens, Roger C. Williams, Joshua TI Geologic overview of the Mars Science Laboratory rover mission at the Kimberley, Gale crater, Mars SO JOURNAL OF GEOPHYSICAL RESEARCH-PLANETS LA English DT Article DE Mars Science Laboratory; Gale crater; sediment provenance; diagenesis; fluvio-deltaic processes; landscape evolution ID PEACE VALLIS FAN; IN-SITU; CONSTRAINTS; MINERALOGY; ROCKS; EVOLUTION; ORIGIN; SPECTROSCOPY; SANDSTONE; DEPOSITS AB The Mars Science Laboratory (MSL) Curiosity rover completed a detailed investigation at the Kimberley waypoint within Gale crater from sols 571-634 using its full science instrument payload. From orbital images examined early in the Curiosity mission, the Kimberley region had been identified as a high-priority science target based on its clear stratigraphic relationships in a layered sedimentary sequence that had been exposed by differential erosion. Observations of the stratigraphic sequence at the Kimberley made by Curiosity are consistent with deposition in a prograding, fluvio-deltaic system during the late Noachian to early Hesperian, prior to the existence of most of Mount Sharp. Geochemical and mineralogic analyses suggest that sediment deposition likely took place under cold conditions with relatively low water-to-rock ratios. Based on elevated K2O abundances throughout the Kimberley formation, an alkali feldspar protolith is likely one of several igneous sources from which the sediments were derived. After deposition, the rocks underwent multiple episodes of diagenetic alteration with different aqueous chemistries and redox conditions, as evidenced by the presence of Ca-sulfate veins, Mn-oxide fracture fills, and erosion-resistant nodules. More recently, the Kimberley has been subject to significant aeolian abrasion and removal of sediments to create modern topography that slopes away from Mount Sharp, a process that has continued to the present day. C1 [Rice, Melissa S.; Williams, Joshua] Western Washington Univ, Dept Geol, Bellingham, WA 98225 USA. [Gupta, Sanjeev] Imperial Coll London, Dept Earth Sci & Engn, London, England. [Treiman, Allan H.] Lunar & Planetary Inst, 3303 NASA Rd 1, Houston, TX 77058 USA. [Stack, Kathryn M.; Calef, Fred; Vasavada, Ashwin] CALTECH, Jet Prop Lab, Pasadena, CA USA. [Edgar, Lauren A.] US Geol Survey, Astrogeol Sci Ctr, Flagstaff, AZ 86001 USA. [Grotzinger, John] CALTECH, Div Geol & Planetary Sci, Pasadena, CA 91125 USA. [Lanza, Nina; Wiens, Roger C.] Los Alamos Natl Lab, Space Remote Sensing, Los Alamos, NM USA. [Le Deit, Laetitia] Univ Nantes, Lab Planetol & Geodynam, Nantes, France. [Lasue, Jeremie] CNRS, Inst Rech Astrophys & Planetol, Observ Midi Pyrenees, Toulouse, France. [Siebach, Kirsten L.] SUNY Stony Brook, Dept Geosci, Stony Brook, NY 11794 USA. RP Rice, MS (reprint author), Western Washington Univ, Dept Geol, Bellingham, WA 98225 USA. EM melissa.rice@wwu.edu FU NASA Astrobiology Institute (NAI) Postdoctoral Program; MSL Participating Scientist Program; United Kingdom Space Agency (UKSA); French Space Agency (CNES) FX We acknowledge the exceptional skills and diligent efforts made by the MSL project's science, engineering, and management teams in making this work possible. We are also grateful to the many MSL team members who participated in tactical and strategic operations during the Kimberley campaign. We thank Ryan Anderson and two anonymous reviewers, whose comments have improved the manuscript. Rice was supported by the NASA Astrobiology Institute (NAI) Postdoctoral Program and the MSL Participating Scientist Program. Gupta was supported by grants from the United Kingdom Space Agency (UKSA). Le Deit and Lasue acknowledge the support of the French Space Agency (CNES). Data presented in this paper are archived in the Planetary Data System (pds.nasa.gov). NR 64 TC 1 Z9 1 U1 1 U2 1 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 2169-9097 EI 2169-9100 J9 J GEOPHYS RES-PLANET JI J. Geophys. Res.-Planets PD JAN PY 2017 VL 122 IS 1 BP 2 EP 20 DI 10.1002/2016JE005200 PG 19 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EM1QA UT WOS:000395090900001 ER PT J AU Nisr, C Meng, Y MacDowell, AA Yan, J Prakapenka, V Shim, SH AF Nisr, C. Meng, Y. MacDowell, A. A. Yan, J. Prakapenka, V. Shim, S. -H. TI Thermal expansion of SiC at high pressure-temperature and implications for thermal convection in the deep interiors of carbide exoplanets SO JOURNAL OF GEOPHYSICAL RESEARCH-PLANETS LA English DT Article DE silicon carbide; thermal expansion; buoyancy ID EQUATION-OF-STATE; X-RAY-DIFFRACTION; MGSIO3 PEROVSKITE; THERMOELASTIC PROPERTIES; PHASE-TRANSITION; LOWER MANTLE; STELLAR ABUNDANCES; SINGLE-CRYSTAL; CARBON; CONSTRAINTS AB Recent astrophysical observations have shown that some stars have sufficiently high carbon-to-oxygen ratios and may host planets composed mainly of carbides instead of silicates and oxides. From the low thermal expansion of SiC at 1bar, it can be inferred that the buoyancy force of thermal anomalies is much lower in the carbide planets than in the silicate planets. However, numerous studies have shown that high pressure in planetary interiors can fundamentally change the physical properties of materials. We have measured the pressure-volume-temperature relations of two SiC polymorphs (3C and 6H) at pressures and temperatures up to 80GPa and 1900K and 65GPa and 1920K, respectively, in the laser-heated diamond anvil cell combined with synchrotron X-ray diffraction. We found no evidence of dissociations of these phases up to our maximum pressure condition, supporting the stability of SiC to 1900km depth in Earth-size Si-rich carbide planets. Following the Mie-Gruneisen approach, we fit our data to the Birch-Murnaghan or the Vinet equations of state combined with the Debye approach. We found that the pressure-induced change in the thermal expansion parameter of SiC is much smaller than that of Mg silicate perovskite (bridgmanite). Our new measurements suggest that the thermal buoyancy force may be stronger in the deep interiors of Si-rich carbide exoplanets than in the Earth-like silicate planets. C1 [Nisr, C.; Shim, S. -H.] Arizona State Univ, Sch Earth & Space Explorat, Tempe, AZ 85281 USA. [Meng, Y.] Carnegie Inst Sci, High Pressure Collaborat Access Team HPCAT, Geophys Lab, Argonne, IL USA. [MacDowell, A. A.; Yan, J.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA USA. [Prakapenka, V.] Univ Chicago, GSECARS, Chicago, IL 60637 USA. RP Shim, SH (reprint author), Arizona State Univ, Sch Earth & Space Explorat, Tempe, AZ 85281 USA. EM SHDShim@asu.edu FU NASA's Science Mission Directorate; NSF [EAR1321976, EAR-1128799]; DOE [DE-FG02-94ER14466]; DOE-NNSA [DE-NA0001974]; DOE-BES [DE-FG02-99ER45775]; U.S. DOE Office of Science [DE-AC02-06CH11357, DE-AC02-05CH11231]; COMPRES [NSFEAR-11-57758]; GSECARS [NSFEAR-1128799, DOEDE-FG02-94ER14466] FX The results reported herein benefitted from collaborations and/or information exchange within NASA's Nexus for Exoplanet System Science (NExSS) research coordination network sponsored by NASA's Science Mission Directorate. We thank two anonymous reviewers and the Editor for the helpful discussions. C. Nisr is also supported by NSF (EAR1321976). Portions of this work were performed at GSECARS (University of Chicago, Sector 13) and HPCAT (Sector 16), APS, ANL, and beamline 12.2.2., ALS, LBNL. GSECARS is supported by the NSF (EAR-1128799) and DOE (DE-FG02-94ER14466). HPCAT is supported by DOE-NNSA (DE-NA0001974) and DOE-BES (DE-FG02-99ER45775). APS and ALS are U.S. DOE Office of Science User Facilities operated for the DOE Office of Science by ANL and LBNL (DE-AC02-06CH11357 and DE-AC02-05CH11231), respectively. Use of the COMPRES-GSECARS gas loading system was supported by COMPRES (NSFEAR-11-57758) and by GSECARS (NSFEAR-1128799; DOEDE-FG02-94ER14466). Data supporting the figures and conclusions are available within the paper and the Supporting Information. Please contact C. Nisr, carole.nisr@gmail.com or S.-H. Shim, SHDShim@asu.edu regarding access to the raw data. NR 62 TC 1 Z9 1 U1 1 U2 1 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 2169-9097 EI 2169-9100 J9 J GEOPHYS RES-PLANET JI J. Geophys. Res.-Planets PD JAN PY 2017 VL 122 IS 1 BP 124 EP 133 DI 10.1002/2016JE005158 PG 10 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EM1QA UT WOS:000395090900007 ER PT J AU Lieou, CKC Daub, EG Guyer, RA Ecke, RE Marone, C Johnson, PA AF Lieou, Charles K. C. Daub, Eric G. Guyer, Robert A. Ecke, Robert E. Marone, Chris Johnson, Paul A. TI Simulating stick-slip failure in a sheared granular layer using a physics-based constitutive model SO JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH LA English DT Article DE rate-and-state; friction; stick slip; gouge; constitutive law; failure ID FRICTION; DEFORMATION; EARTHQUAKES; PRECURSORS; VIBRATION AB We model laboratory earthquakes in a biaxial shear apparatus using the Shear-Transformation-Zone (STZ) theory of dense granular flow. The theory is based on the observation that slip events in a granular layer are attributed to grain rearrangement at soft spots called STZs, which can be characterized according to principles of statistical physics. We model lab data on granular shear using STZ theory and document direct connections between the STZ approach and rate-and-state friction. We discuss the stability transition from stable shear to stick-slip failure and show that stick slip is predicted by STZ when the applied shear load exceeds a threshold value that is modulated by elastic stiffness and frictional rheology. We also show that STZ theory mimics fault zone dilation during the stick phase, consistent with lab observations. C1 [Lieou, Charles K. C.; Guyer, Robert A.; Johnson, Paul A.] Los Alamos Natl Lab, Solid Earth Geophys Grp, Los Alamos, NM 87544 USA. [Lieou, Charles K. C.; Ecke, Robert E.; Johnson, Paul A.] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87544 USA. [Daub, Eric G.] Univ Memphis, Ctr Earthquake Res & Informat, Memphis, TN 38152 USA. [Guyer, Robert A.] Univ Nevada, Dept Phys, Reno, NV 89557 USA. [Ecke, Robert E.] Los Alamos Natl Lab, Condensed Matter & Magnet Sci Grp, Los Alamos, NM USA. [Marone, Chris] Penn State Univ, Dept Geosci, University Pk, PA 16802 USA. RP Lieou, CKC (reprint author), Los Alamos Natl Lab, Solid Earth Geophys Grp, Los Alamos, NM 87544 USA.; Lieou, CKC (reprint author), Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87544 USA. EM clieou@lanl.gov FU US DOE Office of Science, Geosciences Division; Center for Nonlinear Studies at the Los Alamos National Laboratory; LDRD FX We gratefully acknowledge the support of the US DOE Office of Science, Geosciences Division. C.L. was also partially supported by the Center for Nonlinear Studies at the Los Alamos National Laboratory, with funds from Institutional Support (LDRD). The LANL release number of this article is LA-UR-16-26676. The data used in this paper can be obtained by contacting the corresponding author. NR 25 TC 0 Z9 0 U1 1 U2 1 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 2169-9313 EI 2169-9356 J9 J GEOPHYS RES-SOL EA JI J. Geophys. Res.-Solid Earth PD JAN PY 2017 VL 122 IS 1 BP 295 EP 307 DI 10.1002/2016JB013627 PG 13 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA EM9VH UT WOS:000395658900017 ER PT J AU Sahu, A Russ, B Su, NC Forster, JD Zhou, P Cho, ES Ercius, P Coates, NE Segalman, RA Urban, JJ AF Sahu, Ayaskanta Russ, Boris Su, Norman C. Forster, Jason D. Zhou, Preston Cho, Eun Seon Ercius, Peter Coates, Nelson E. Segalman, Rachel A. Urban, Jeffrey J. TI Bottom-up design of de novo thermoelectric hybrid materials using chalcogenide resurfacing SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID ORGANIC-INORGANIC NANOCOMPOSITES; CONJUGATED POLYMERS; COLLOIDAL NANOCRYSTALS; SILICON NANOWIRES; BUILDING-BLOCKS; QUANTUM RODS; SOLAR-CELLS; PERFORMANCE; EFFICIENCY; POLY(3,4-ETHYLENEDIOXYTHIOPHENE) AB Hybrid organic/inorganic thermoelectric materials based on conducting polymers and inorganic nanostructures have been demonstrated to combine both the inherently low thermal conductivity of the polymer and the superior charge transport properties (high power factors) of the inorganic component. While their performance today still lags behind that of conventional inorganic thermoelectric materials, solution-processable hybrids have made rapid progress and also offer unique advantages not available to conventional rigid inorganic thermoelectrics, namely: (1) low cost fabrication on rigid and flexible substrates, as well as (2) engineering complex conformal geometries for energy harvesting/cooling. While the number of reports of new classes of viable hybrid thermoelectric materials is growing, no group has reported a general approach for bottom-up design of both p-and n-type materials from one common base. Thus, unfortunately, the literature comprises mostly of disconnected discoveries, which limits development and calls for a first-principles approach for property manipulation analogous to doping in traditional semiconductor thermoelectrics. Here, molecular engineering at the organic/ inorganic interface and simple processing techniques are combined to demonstrate a modular approach enabling de novo design of complex hybrid thermoelectric systems. We chemically modify the surfaces of inorganic nanostructures and graft conductive polymers to yield robust solution processable p-and n-type inorganic/organic hybrid nanostructures. Our new modular approach not only offers researchers new tools to perform true bottom-up design of thermoelectric hybrids, but also strong performance advantages as well due to the quality of the designed interfaces. For example, we obtain enhanced power factors in existing (by up to 500% in Te/PEDOT: PSS) and novel (Bi2S3/PEDOT: PSS) p-type systems, and also generate water-processable and air-stable high performing n-type hybrid systems (Bi2Te3/PEDOT: PSS), thus highlighting the potency of our ex situ strategy in opening up new material options for thermoelectric applications. This strategy establishes a unique platform with broad handles for custom tailoring of thermal and electrical properties through hybrid material tunability and enables independent control over inorganic material chemistry, nanostructure geometry, and organic material properties, thus providing a robust pathway to major performance enhancements. C1 [Sahu, Ayaskanta; Russ, Boris; Su, Norman C.; Forster, Jason D.; Zhou, Preston; Cho, Eun Seon; Urban, Jeffrey J.] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Russ, Boris; Su, Norman C.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Ercius, Peter] Lawrence Berkeley Natl Lab, Natl Ctr Electron Microscopy, Berkeley, CA 94720 USA. [Coates, Nelson E.] Calif Maritime Acad, Vallejo, CA 94720 USA. [Segalman, Rachel A.] Univ Calif Santa Barbara, Dept Chem Engn, Santa Barbara, CA 93106 USA. [Segalman, Rachel A.] Univ Calif Santa Barbara, Dept Mat, Santa Barbara, CA 93106 USA. RP Urban, JJ (reprint author), Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. EM jjurban@lbl.gov FU Department of Energy BES-LBL Thermoelectrics Program; Office of Science, Office of Basic Energy Sciences, Scientific User Facilities Division, of the U.S. Department of Energy [DE-AC02-05CH11231]; Department of Defense; AFOSR; Department of Energy [DE-FG07ER46426]; Bay Area Photovoltaic Consortium (BAPVC) FX We gratefully acknowledge support through the Department of Energy BES-LBL Thermoelectrics Program. This work was partially performed at the Molecular Foundry, Lawrence Berkeley National Laboratory, and was supported by the Office of Science, Office of Basic Energy Sciences, Scientific User Facilities Division, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. B. R. and N. S. gratefully acknowledge the Department of Defense, AFOSR, for fellowship support under the National Defense Science and Engineering Graduate Fellowship (DOD-NDSEG). E. S. C. acknowledges support from the Department of Energy Grant no. DE-FG07ER46426, by the Bay Area Photovoltaic Consortium (BAPVC), funded under the Sunshot Initiative of DOE. NR 71 TC 0 Z9 0 U1 7 U2 7 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 7 BP 3346 EP 3357 DI 10.1039/c6ta09781b PG 12 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EM1KX UT WOS:000395077600033 ER PT J AU Sampson, MD Park, JS Schaller, RD Chan, MKY Martinson, ABF AF Sampson, M. D. Park, J. S. Schaller, R. D. Chan, M. K. Y. Martinson, A. B. F. TI Transition metal-substituted lead halide perovskite absorbers SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID HYBRID SOLAR-CELLS; PHOTOVOLTAIC APPLICATIONS; RECOMBINATION LIFETIME; OPTICAL-PROPERTIES; SINGLE-CRYSTALS; TIN; STABILITY; DEVICES; CRYSTALLIZATION; GENERATION AB Lead halide perovskites have proven to be a versatile class of visible light absorbers that allow rapid access to the long minority carrier lifetimes and diffusion lengths desirable for traditional single-junction photovoltaics. We explore the extent to which the attractive features of these semiconductors may be extended to include an intermediate density of states for future application in multi-level solar energy conversion systems capable of exceeding the Shockley-Queisser limit. We computationally and experimentally explore the substitution of transition metals on the Pb site of MAPbX(3) (MA = methylammonium, X = Br or Cl) to achieve a tunable density of states within the parent gap. Computational screening identified both Fe-and Co-substituted MAPbBr(3) as promising absorbers with a mid-gap density of states, and the later films were synthesized via conventional solution-based processing techniques. First-principles density functional theory (DFT) calculations support the existence of mid-gap states upon Co incorporation and enhanced sub-gap absorption, which are consistent with UV-visible-NIR absorption spectroscopy. Strikingly, steady state and time-resolved PL studies reveal no sign of self-quenching for Co-substitution up to 25%, which suggest this class of materials to be a worthy candidate for future application in intermediate band photovoltaics. C1 [Sampson, M. D.; Martinson, A. B. F.] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Park, J. S.; Schaller, R. D.; Chan, M. K. Y.] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Martinson, ABF (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA.; Chan, MKY (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. EM mchan@anl.gov; martinson@anl.gov FU U.S. Department of Energy Office of Science Laboratory by UChicago Argonne, LLC. [DE-AC02-06CH11357]; 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] FX The research was performed at Argonne National Laboratory, a U.S. Department of Energy Office of Science Laboratory operated under contract no. DE-AC02-06CH11357 by UChicago Argonne, LLC. Use of the Center of 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. 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. We gratefully acknowledge the computing resources provided on Blues and Fusion, high-performance computing clusters operated by the Laboratory Computing Resource Center at Argonne National Laboratory. NR 66 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 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 7 BP 3578 EP 3588 DI 10.1039/c6ta09745f PG 11 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EM1KX UT WOS:000395077600056 ER PT J AU Ortiz, BR Gorai, P Krishna, L Mow, R Lopez, A McKinney, R Stevanovic, V Toberer, ES AF Ortiz, Brenden R. Gorai, Prashun Krishna, Lakshmi Mow, Rachel Lopez, Armando McKinney, Robert Stevanovic, Vladan Toberer, Eric S. TI Potential for high thermoelectric performance in n-type Zintl compounds: a case study of Ba doped KAlSb4 SO JOURNAL OF MATERIALS CHEMISTRY A LA English DT Article ID STABILITY AB High-throughput calculations (first-principles density functional theory and semi-empirical transport models) have the potential to guide the discovery of new thermoelectric materials. Herein we have computationally assessed the potential for thermoelectric performance of 145 complex Zintl pnictides. Of the 145 Zintl compounds assessed, 17% show promising n-type transport properties, compared with only 6% showing promising p-type transport. We predict that n-type Zintl compounds should exhibit high mobility mu(n) while maintaining the low thermal conductivity k(L) typical of Zintl phases. Thus, not only do candidate n-type Zintls outnumber their p-type counterparts, but they may also exhibit improved thermoelectric performance. From the computational search, we have selected n-type KAlSb4 as a promising thermoelectric material. Synthesis and characterization of polycrystalline KAlSb4 reveals non-degenerate n-type transport. With Ba substitution, the carrier concentration is tuned between 1018 and 1019 e(-) cm(-3) with a maximum Ba solubility of 0.7% on the K site. High temperature transport measurements confirm a high mu n (50 cm(2) V-1 s(-1)) coupled with a near minimum k(L) (0.5 W m(-1) K-1) at 370 degrees C. Together, these properties yield a zT of 0.7 at 370 degrees C for the composition K0.99Ba0.01AlSb4. Based on the theoretical predictions and subsequent experimental validation, we find significant motivation for the exploration of n-type thermoelectric performance in other Zintl pnictides. C1 [Ortiz, Brenden R.; Gorai, Prashun; Krishna, Lakshmi; Lopez, Armando; McKinney, Robert; Stevanovic, Vladan; Toberer, Eric S.] Colorado Sch Mines, Golden, CO 80401 USA. [Gorai, Prashun; Stevanovic, Vladan; Toberer, Eric S.] Natl Renewable Energy Lab, Golden, CO USA. [Mow, Rachel] Harvey Mudd Coll, Claremont, CA 91711 USA. RP Ortiz, BR (reprint author), Colorado Sch Mines, Golden, CO 80401 USA. EM bortiz@mines.edu FU National Science Foundation [NSF DMR-1334713]; Research Experience for Undergraduates (REU) program through the National Science Foundation [NSF DMR-1461275] FX We acknowledge support from the National Science Foundation under the NSF DMR-1334713. The use of high performance computing resources of NREL's Computational Science Center is gratefully acknowledged. Rachel Mow was supported under a Research Experience for Undergraduates (REU) program through the National Science Foundation, award NSF DMR-1461275, REU Site: Research Experiences for Undergraduates in Renewable Energy. NR 43 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 2050-7488 EI 2050-7496 J9 J MATER CHEM A JI J. Mater. Chem. A PY 2017 VL 5 IS 8 BP 4036 EP 4046 DI 10.1039/c6ta09532a PG 11 WC Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Energy & Fuels; Materials Science GA EM4VA UT WOS:000395309800031 ER PT J AU Demas, NG Erck, RA Lorenzo-Martin, C Ajayi, OO Fenske, GR AF Demas, Nicholaos G. Erck, Robert A. Lorenzo-Martin, Cinta Ajayi, Oyelayo O. Fenske, George R. TI Experimental Evaluation of Oxide Nanoparticles as Friction and Wear Improvement Additives in Motor Oil SO JOURNAL OF NANOMATERIALS LA English DT Article ID TRIBOLOGICAL PROPERTIES; LUBRICANT ADDITIVES; PERFORMANCE; ZDDP AB The effect of two nanoparticle oxides on friction and wear was studied under laboratory test conditions using a reciprocating test machine and two test configurations. The addition of these nanoparticles in base stock oil under certain conditions reduced the coefficient of friction and improved wear, but that depended on the test configuration. Examination of the rubbed surfaces showed the pronounced formation of a tribofilm in some cases, while polishing on the surface was also observed in other cases. Contact configuration is important when oxide nanoparticles are being evaluated and the conclusions about their efficacy can be vastly different. C1 [Demas, Nicholaos G.; Erck, Robert A.; Lorenzo-Martin, Cinta; Ajayi, Oyelayo O.; Fenske, George R.] Argonne Natl Lab, ES 212,9700 South Cass Ave, Argonne, IL 60439 USA. RP Demas, NG (reprint author), Argonne Natl Lab, ES 212,9700 South Cass Ave, Argonne, IL 60439 USA. EM ndemas@anl.gov FU US Department of Energy, Energy Efficiency and Renewable Energy, Office of Vehicle Technologies [DE-AC02-06CH11357] FX This work was supported by US Department of Energy, Energy Efficiency and Renewable Energy, Office of Vehicle Technologies, under Contract DE-AC02-06CH11357. The scanning electron microscopy was performed at the Electron Microscopy Center for Materials Research at Argonne National Laboratory, a US Department of Energy Office of Science Laboratory operated by UChicago Argonne, LLC. The authors would like to acknowledge Eduardo Tomanik at Mahle Metal Leve SA for providing the piston ring and cylinder liner samples used in this work and Steven Kalberg for his help with the tribological testing. NR 13 TC 0 Z9 0 U1 3 U2 3 PU HINDAWI LTD PI LONDON PA ADAM HOUSE, 3RD FLR, 1 FITZROY SQ, LONDON, WIT 5HE, ENGLAND SN 1687-4110 EI 1687-4129 J9 J NANOMATER JI J. Nanomater. PY 2017 AR 8425782 DI 10.1155/2017/8425782 PG 12 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EL9RJ UT WOS:000394957400001 ER PT J AU Song, Y Xie, X Luo, JJ Liaw, PK Qi, HR Gao, YF AF Song, Yang Xie, Xie Luo, Jiajia Liaw, Peter K. Qi, Hairong Gao, Yanfei TI Seeing the unseen: uncover the bulk heterogeneous deformation processes in metallic glasses through surface temperature decoding SO MATERIALS TODAY LA English DT Article ID AMORPHOUS-ALLOYS; SHEAR BANDS; EVOLUTION; STRAIN AB Deformation processes in various materials are inhomogeneous in space and jerky in time, with the shear banding in bulk metallic glasses (BMGs) as a quintessential example, but there is a lack of in situ, nondestructive observations of such processes on the appropriate spatio-temporal scales. This work solves this long-lasting difficulty by the integration of in situ infrared (IR) measurements and innovative signal processing algorithms. A spatio-temporal unmixing method is developed to identify the discrete surface 'hot-spots' that are responsible for the initiation and propagation of macroscopic shear bands during the serrated flow. The use of a thermal-electric analogy further identifies depths of these hot-spots, whose magnitudes and locations evolve as the successive shearing process repeats on the major shear band. Seeing the previously 'unseen' localized heat sources and their 3D evolution patterns, both in situ and inside the bulk, reveals for the first time how the coupled structural/thermal softening mechanisms govern the heterogeneous deformation processes in BMGs. C1 [Song, Yang; Luo, Jiajia; Qi, Hairong] Univ Tennessee, Dept Elect Engn & Comp Sci, Knoxville, TN 37831 USA. [Xie, Xie; Liaw, Peter K.; Gao, Yanfei] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Gao, Yanfei] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Qi, HR (reprint author), Univ Tennessee, Dept Elect Engn & Comp Sci, Knoxville, TN 37831 USA.; Liaw, PK; Gao, YF (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.; Gao, YF (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM pliaw@utk.edu; hqi@utk.edu; ygao7@utk.edu FU NSF [IIS 1239478, CMMI 1300223, CMMI 1100080]; DOE, Office of Fossil Energy [DE-FE-0011194]; U.S. Army Research Office project [W911NF-13-1-0438] FX The authors acknowledge the financial supports from NSF IIS 1239478 (YS and HQ) and NSF CMMI 1300223 (YG). PKL acknowledges the Department of Energy (DOE), Office of Fossil Energy, National Energy Technology Laboratory (DE-FE-0008855 and DE-FE-0024054), with Mr. V. Cedro and Mr. R. Dunst as program managers, and NSF CMMI 1100080 with the program director, Dr. C. Cooper. XX and PKL appreciate the support from the DOE, Office of Fossil Energy (DE-FE-0011194) with the program manager, Dr. J. Mullen, and from the U.S. Army Research Office project (W911NF-13-1-0438) with the program manager, Dr. D.M. Stepp. NR 19 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1369-7021 EI 1873-4103 J9 MATER TODAY JI Mater. Today PD JAN-FEB PY 2017 VL 20 IS 1 BP 9 EP 15 DI 10.1016/j.mattod.2016.12.002 PG 7 WC Materials Science, Multidisciplinary SC Materials Science GA EN9XB UT WOS:000396351800013 ER PT J AU Montgomery, BL AF Montgomery, Beronda L. TI Successful STEM mentoring initiatives for underrepresented students: A research-based guide for faculty and administrators SO MENTORING & TUTORING LA English DT Book Review ID COLLEGE-STUDENTS; SENSE; COLOR C1 [Montgomery, Beronda L.] Michigan State Univ, MSU DOE Plant Res Lab, E Lansing, MI 48824 USA. RP Montgomery, BL (reprint author), Michigan State Univ, MSU DOE Plant Res Lab, E Lansing, MI 48824 USA. EM montg133@msu.edu NR 14 TC 0 Z9 0 U1 0 U2 0 PU ROUTLEDGE JOURNALS, TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1361-1267 EI 1469-9745 J9 MENTOR TUTOR JI Mentor. Tutor. PY 2017 VL 24 IS 5 BP 471 EP 476 DI 10.1080/13611267.2016.1270901 PG 6 WC Education & Educational Research SC Education & Educational Research GA EM5IM UT WOS:000395345200009 ER PT J AU van der Lelie, D Taghavi, S Henry, C Gilbert, JA AF van der Lelie, Daniel Taghavi, Safiyh Henry, Christopher Gilbert, Jack A. TI The microbiome as a source of new enterprises and job creation: Considering clinical faecal and synthetic microbiometransplants and therapeutic regulation SO MICROBIAL BIOTECHNOLOGY LA English DT Editorial Material ID INDUCTION C1 [van der Lelie, Daniel; Taghavi, Safiyh; Henry, Christopher; Gilbert, Jack A.] Gusto Global LLC, 5960 Fairview Rd,Suite 400, Charlotte, NC 28210 USA. [Henry, Christopher] Argonne Natl Lab, Math & Comp Sci, 9700 S Cass Ave, Lemont, IL 60439 USA. [Henry, Christopher] Univ Chicago, Computat Inst, Chicago, IL 60637 USA. [Gilbert, Jack A.] Argonne Natl Lab, Microbiome Ctr, Biosci Div, 9700 S Cass Ave, Lemont, IL 60439 USA. [Gilbert, Jack A.] Univ Chicago, Dept Surg, Microbiome Ctr, 5841 S Maryland Ave, Chicago, IL 60637 USA. RP van der Lelie, D (reprint author), Gusto Global LLC, 5960 Fairview Rd,Suite 400, Charlotte, NC 28210 USA. NR 6 TC 0 Z9 0 U1 0 U2 0 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1751-7907 EI 1751-7915 J9 MICROB BIOTECHNOL JI Microb. Biotechnol. PD JAN PY 2017 VL 10 IS 1 BP 4 EP 5 DI 10.1111/1751-7915.12597 PG 2 WC Biotechnology & Applied Microbiology; Microbiology SC Biotechnology & Applied Microbiology; Microbiology GA EK4DV UT WOS:000393878200002 PM 28052560 ER PT J AU Gilbert, JA AF Gilbert, Jack A. TI How do we make indoor environments and healthcare settings healthier? SO MICROBIAL BIOTECHNOLOGY LA English DT Editorial Material ID MICROBIOME AB It is now well accepted that our modern lifestyle has certain implications for our health (Schaub etal., ), mainly as a result of our willingness to remove ourselves from the biological diversity of our natural environments (Roduit etal., ), while still being drawn inextricably to interact with it (Kellert and Wilson, ). Much of our interaction with the biological world is shaped by our interaction with the microbiological world. The bacteria, fungi, viruses, archaea and protists that comprise the microbiome of this planet, are also key to the development and normal functioning of our bodies. Our immune system is built to shepherd our microbial exposure, ensuring that microbial organisms that we need are kept close (but not too close), and that less-desirable organisms are expelled or killed before they can do too much damage. By moving from a life interacting with nature on a regular basis, to a life in which we isolate ourselves physically from natural microbial exposure, we may have instigated one of the great plagues of the 21st century; chronic immune disorders. C1 [Gilbert, Jack A.] Univ Chicago, Dept Surg, Microbiome Ctr, 5841 S Maryland Ave, Chicago, IL 60637 USA. [Gilbert, Jack A.] Argonne Natl Lab, Div Biosci, Lemont, IL 60439 USA. [Gilbert, Jack A.] Marine Biol Lab, Woods Hole, MA 02543 USA. RP Gilbert, JA (reprint author), Univ Chicago, Dept Surg, Microbiome Ctr, 5841 S Maryland Ave, Chicago, IL 60637 USA.; Gilbert, JA (reprint author), Argonne Natl Lab, Div Biosci, Lemont, IL 60439 USA.; Gilbert, JA (reprint author), Marine Biol Lab, Woods Hole, MA 02543 USA. EM gilbertjack@uchicago.edu FU Alfred P Sloan Foundation FX This manuscript was prepared in part with funding from the Alfred P Sloan Foundation. NR 9 TC 1 Z9 1 U1 1 U2 1 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1751-7907 EI 1751-7915 J9 MICROB BIOTECHNOL JI Microb. Biotechnol. PD JAN PY 2017 VL 10 IS 1 BP 11 EP 13 DI 10.1111/1751-7915.12430 PG 3 WC Biotechnology & Applied Microbiology; Microbiology SC Biotechnology & Applied Microbiology; Microbiology GA EK4DV UT WOS:000393878200006 PM 27748568 ER PT J AU McMillan, JD Beckham, GT AF McMillan, James D. Beckham, Gregg T. TI Thinking big: towards ideal strains and processes for large-scale aerobic biofuels production SO MICROBIAL BIOTECHNOLOGY LA English DT Editorial Material C1 [McMillan, James D.; Beckham, Gregg T.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. RP Beckham, GT (reprint author), Natl Renewable Energy Lab, Natl Bioenergy Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM jim.mcmillan@nrel.gov; gregg.beckham@nrel.gov FU US Department of Energy Bioenergy Technologies Office FX We thank the US Department of Energy Bioenergy Technologies Office for funding and many colleagues at NREL including Mary Biddy, Ryan Davis, Nancy Dowe, Richard Elander, David Humbird, Jeffrey Linger, Violeta Sanchez i Nogue, and Ling Tao as well as Jeff Lievense at Genomatica and Hans van Dijken and Sef Heijnen of the Technical University of Delft, the Netherlands, for inspiring discussions around this topic. NR 7 TC 0 Z9 0 U1 0 U2 0 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1751-7907 EI 1751-7915 J9 MICROB BIOTECHNOL JI Microb. Biotechnol. PD JAN PY 2017 VL 10 IS 1 BP 40 EP 42 DI 10.1111/1751-7915.12471 PG 3 WC Biotechnology & Applied Microbiology; Microbiology SC Biotechnology & Applied Microbiology; Microbiology GA EK4DV UT WOS:000393878200016 PM 28004888 ER PT J AU Ross, AJ Beutler, F Chuang, CH Pellejero-Ibanez, M Seo, HJ Vargas-Magana, M Cuesta, AJ Percival, WJ Burden, A Sanchez, AG Grieb, JN Reid, B Brownstein, JR Dawson, KS Eisenstein, DJ Ho, S Kitaura, FS Nichol, RC Olmstead, MD Prada, F Rodriguez-Torres, SA Saito, S Salazar-Albornoz, S Schneider, DP Thomas, D Tinker, J Tojeiro, R Wang, YT White, M Zhao, GB AF Ross, Ashley J. Beutler, Florian Chuang, Chia-Hsun Pellejero-Ibanez, Marcos Seo, Hee-Jong Vargas-Magana, Mariana Cuesta, Antonio J. Percival, Will J. Burden, Angela Sanchez, Ariel G. Grieb, Jan Niklas Reid, Beth Brownstein, Joel R. Dawson, Kyle S. Eisenstein, Daniel J. Ho, Shirley Kitaura, Francisco-Shu Nichol, Robert C. Olmstead, Matthew D. Prada, Francisco Rodriguez-Torres, Sergio A. Saito, Shun Salazar-Albornoz, Salvador Schneider, Donald P. Thomas, Daniel Tinker, Jeremy Tojeiro, Rita Wang, Yuting White, Martin Zhao, Gong-bo TI The clustering of galaxies in the completed SDSS-III Baryon Oscillation Spectroscopic Survey: observational systematics and baryon acoustic oscillations in the correlation function SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE cosmology: observations; large-scale structure of Universe ID DIGITAL SKY SURVEY; MEASURING D-A; DATA RELEASE; GROWTH-RATE; COSMOLOGICAL PARAMETERS; FULL SHAPE; FINAL DATA; SAMPLE; RECONSTRUCTION; DISTANCE AB We present baryon acoustic oscillation (BAO) scale measurements determined from the clustering of 1.2 million massive galaxies with redshifts 0.2 < z < 0.75 distributed over 9300 deg(2), as quantified by their redshift-space correlation function. In order to facilitate these measurements, we define, describe, and motivate the selection function for galaxies in the final data release (DR12) of the SDSS III Baryon Oscillation Spectroscopic Survey (BOSS). This includes the observational footprint, masks for image quality and Galactic extinction, and weights to account for density relationships intrinsic to the imaging and spectroscopic portions of the survey. We simulate the observed systematic trends in mock galaxy samples and demonstrate that they impart no bias on BAO scale measurements and have a minor impact on the recovered statistical uncertainty. We measure transverse and radial BAO distance measurements in 0.2 < z < 0.5, 0.5 < z < 0.75, and (overlapping) 0.4 < z < 0.6 redshift bins. In each redshift bin, we obtain a precision that is 2.7 per cent or better on the radial distance and 1.6 per cent or better on the transverse distance. The combination of the redshift bins represents 1.8 per cent precision on the radial distance and 1.1 per cent precision on the transverse distance. This paper is part of a set that analyses the final galaxy clustering data set from BOSS. The measurements and likelihoods presented here are combined with others in Alam et al. to produce the final cosmological constraints from BOSS. C1 [Ross, Ashley J.] Ohio State Univ, Ctr Cosmol & AstroParticle Phys, Columbus, OH 43210 USA. [Ross, Ashley J.; Beutler, Florian; Percival, Will J.; Burden, Angela; Nichol, Robert C.; Thomas, Daniel; Wang, Yuting; Zhao, Gong-bo] Univ Portsmouth, Inst Cosmol & Gravitat, Dennis Sciama Bldg, Portsmouth PO1 3FX, Hants, England. [Beutler, Florian; Reid, Beth; Ho, Shirley; White, Martin] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Chuang, Chia-Hsun; Prada, Francisco; Rodriguez-Torres, Sergio A.] Univ Autonoma Madrid, CSIC, Inst Fis Teor, Cantoblanco, E-28049 Madrid, Spain. [Chuang, Chia-Hsun; Kitaura, Francisco-Shu] Leibniz Inst Astrophys Potsdam AIP, Sternwarte 16, D-14482 Potsdam, Germany. [Pellejero-Ibanez, Marcos] IAC, C Via Lactea S-N, E-38205 Tenerife, Spain. [Pellejero-Ibanez, Marcos] Univ La Laguna, Dept Astrofis, E-38206 Tenerife, Spain. [Seo, Hee-Jong] Ohio Univ, Dept Phys & Astron, 251B Clippinger Labs, Athens, OH 45701 USA. [Vargas-Magana, Mariana] Univ Nacl Autonoma Mexico, Inst Fis, Apdo Postal 20-364, Mexico City 04510, DF, Mexico. [Cuesta, Antonio J.] Univ Barcelona, Inst Ciencies Cosmos ICCUB, IEEC UB, Marti i Franques 1, E-08028 Barcelona, Spain. [Burden, Angela] Yale Univ, Dept Phys, 260 Whitney Ave, New Haven, CT 06520 USA. [Sanchez, Ariel G.; Grieb, Jan Niklas; Salazar-Albornoz, Salvador] Max Planck Inst Extraterr Phys, Postfach 1312,Giessenbachstr, D-85741 Garching, Germany. [Grieb, Jan Niklas; Salazar-Albornoz, Salvador] Ludwig Maximilians Univ Munchen, Univ Sternwarte Munchen, Scheinerstr 1, D-81679 Munich, Germany. [Brownstein, Joel R.; Dawson, Kyle S.] Univ Utah, Dept Phys & Astron, 115 S 1400 E, Salt Lake City, UT 84112 USA. [Eisenstein, Daniel J.] Harvard Smithsonian Ctr Astrophys, 60 Garden St, Cambridge, MA 02138 USA. [Ho, Shirley] Carnegie Mellon Univ, Dept Phys, McWilliams Ctr Cosmol, 5000 Forbes Ave, Pittsburgh, PA 15213 USA. [Ho, Shirley; White, Martin] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Olmstead, Matthew D.] Kings Coll, Dept Chem & Phys, 133 North River St, Wilkes Barre, PA 18711 USA. [Prada, Francisco; Rodriguez-Torres, Sergio A.] UAM CSIC, Campus Int Excellence, E-28049 Madrid, Spain. [Prada, Francisco] CSIC, Inst Astrofis Andalucia, E-18080 Granada, Spain. [Rodriguez-Torres, Sergio A.] Univ Autonoma Madrid, Inst Fis Teor M8, Cantoblanco, E-28049 Madrid, Spain. [Saito, Shun] Max Planck Inst Astrophys, Karl Schwarzschild Starsse 1, D-85740 Garching, Germany. [Saito, Shun] Univ Tokyo, Inst Adv Study, Kavli Inst Phys & Math Universe WPI, Kashiwa, Chiba 2778583, Japan. [Schneider, Donald P.] Penn State Univ, Dept Astron & Astrophys, University Pk, PA 16802 USA. [Schneider, Donald P.] Penn State Univ, Inst Gravitat & Cosmos, University Pk, PA 16802 USA. [Tinker, Jeremy] NYU, Ctr Cosmol & Particle Phys, Dept Phys, 4 Washington Pl, New York, NY 10003 USA. [Tojeiro, Rita] Univ St Andrews, Sch Phys & Astron, St Andrews KY16 9SS, Fife, Scotland. [Wang, Yuting; Zhao, Gong-bo] Chinese Acad Sci, Natl Astron Observ, Beijing 100012, Peoples R China. [White, Martin] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. RP Ross, AJ (reprint author), Ohio State Univ, Ctr Cosmol & AstroParticle Phys, Columbus, OH 43210 USA.; Ross, AJ (reprint author), Univ Portsmouth, Inst Cosmol & Gravitat, Dennis Sciama Bldg, Portsmouth PO1 3FX, Hants, England. EM ashley.jacob.ross@gmail.com RI White, Martin/I-3880-2015 OI White, Martin/0000-0001-9912-5070 FU Ohio State University Center for Cosmology and Particle Physics; Spanish MICINNs Consolider-Ingenio Programme [MultiDark CSD2009-00064]; MINECO Centro de Excelencia Severo Ochoa Programme [SEV-2012-0249, AYA2014-60641-C2-1-P]; MINECO [AYA2012-39702-C02-01]; US Department of Energy, Office of Science, Office of High Energy Physics [DE-SC0014329]; Programa de Apoyo a Proyectos de Investigacion e Innovacion Tecnologica (PAPITT) [IA102516]; Proyecto Conacyt Fronteras [281]; Alfred P. Sloan Foundation; National Science Foundation; US Department of Energy Office of Science; University of Arizona; Brazilian Participation Group; Brookhaven National Laboratory; Cambridge University; Carnegie Mellon University; Case Western University; University of Florida; Fermilab; French Participation Group; German Participation Group; Harvard University; UC Irvine; Instituto de Astrofisica de Andalucia; Instituto de Astrofisica de Canarias; Institucio Catalana de Recerca y Estudis Avancat, Barcelona; Instituto de Fisica Corpuscular; Michigan State/Notre Dame/JINA Participation Group; Johns Hopkins University; Korean Institute for Advanced Study; Lawrence Berkeley National Laboratory; Max Planck Institute for Astrophysics; Max Planck Institute for Extraterrestrial Physics; New Mexico State University; New York University; Ohio State University; Pennsylvania State University; University of Pittsburgh; Princeton University; UC Santa Cruz; Spanish Participation Group; Texas Christian University; Trieste Astrophysical Observatory University of Tokyo/IPMU; University of Utah; Vanderbilt University; University of Virginia; University of Washington; University of Wisconsin; Yale University FX AJR is grateful for support from the Ohio State University Center for Cosmology and Particle Physics. Nearly all heavy computer processing made use of the facilities and staff of the UK Sciama High Performance Computing cluster supported by the ICG, SEPNet and the University of Portsmouth. Colours made possible by http://matplotlib.org/examples/color/named_colors.html; figures made colourblind-friendly (hopefully) by use of Colour Oracle software. CC acknowledges support as a MultiDark Fellow and from the Spanish MICINNs Consolider-Ingenio 2010 Programme under grant MultiDark CSD2009-00064, MINECO Centro de Excelencia Severo Ochoa Programme under grant SEV-2012-0249, and grant AYA2014-60641-C2-1-P. MPI acknowledges support from MINECO under the grant AYA2012-39702-C02-01. HS's work is supported by the US Department of Energy, Office of Science, Office of High Energy Physics under Award Number DE-SC0014329. MV is partially supported by Programa de Apoyo a Proyectos de Investigacion e Innovacion Tecnologica (PAPITT) no. IA102516 and Proyecto Conacyt Fronteras no. 281. Funding for SDSS-III has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Science Foundation, and the US Department of Energy Office of Science. The SDSS-III web site is http://www.sdss3.org/.; SDSS-III is managed by the Astrophysical Research Consortium for the Participating Institutions of the SDSS-III Collaboration including the University of Arizona, the Brazilian Participation Group, Brookhaven National Laboratory, Cambridge University, Carnegie Mellon University, Case Western University, University of Florida, Fermilab, the French Participation Group, the German Participation Group, Harvard University, UC Irvine, Instituto de Astrofisica de Andalucia, Instituto de Astrofisica de Canarias, Institucio Catalana de Recerca y Estudis Avancat, Barcelona, Instituto de Fisica Corpuscular, the Michigan State/Notre Dame/JINA Participation Group, Johns Hopkins University, Korean Institute for Advanced Study, Lawrence Berkeley National Laboratory, Max Planck Institute for Astrophysics, Max Planck Institute for Extraterrestrial Physics, New Mexico State University, New York University, Ohio State University, Pennsylvania State University, University of Pittsburgh, University of Portsmouth, Princeton University, UC Santa Cruz, the Spanish Participation Group, Texas Christian University, Trieste Astrophysical Observatory University of Tokyo/IPMU, University of Utah, Vanderbilt University, University of Virginia, University of Washington, University of Wisconsin and Yale University. NR 81 TC 0 Z9 0 U1 0 U2 0 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD JAN PY 2017 VL 464 IS 1 BP 1168 EP 1191 DI 10.1093/mnras/stw2372 PG 24 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EK0VX UT WOS:000393646300089 ER PT J AU Lin, YC Kim, D Li, Z Nguyen, BM Li, N Zhang, SX Yoo, J AF Lin, Yung-Chen Kim, Dongheun Li, Zhen Binh-Minh Nguyen Li, Nan Zhang, Shixiong Yoo, Jinkyoung TI Strain-induced structural defects and their effects on the electrochemical performances of silicon core/germanium shell nanowire heterostructures SO NANOSCALE LA English DT Article ID CORE/SHELL NANOWIRES; RELAXATION; ELECTRODES; ANODE; TRANSISTORS; LITHIATION; DIFFUSION; FRACTURE; KINETICS; GROWTH AB We report on strain-induced structural defect formation in core Si nanowires of a Si/Ge core/shell nanowire heterostructure and the influence of the structural defects on the electrochemical performances in lithium-ion battery anodes based on Si/Ge core/shell nanowire heterostructures. The induced structural defects consisting of stacking faults and dislocations in the core Si nanowire were observed for the first time. The generation of stacking faults in the Si/Ge core/shell nanowire heterostructure is observed to prefer settling in either only the Ge shell region or in both the Ge shell and Si core regions and is associated with the increase of the shell volume fraction. The relaxation of the misfit strain in the [112] oriented core/shell nanowire heterostructure leads to subsequent gliding of Shockley partial dislocations, preferentially forming the twins. The observation of crossover of defect formation is of great importance for understanding heteroepitaxy in radial heterostructures at the nanoscale and for building three dimensional heterostructures for the various applications. Furthermore, the effect of the defect formation on the nanomaterial's functionality is investigated using electrochemical performance tests. The Si/Ge core/ shell nanowire heterostructures enhance the gravimetric capacity of lithium ion battery anodes under fast charging/discharging rates compared to Si nanowires. However, the induced structural defects hamper lithiation of the Si/Ge core/shell nanowire heterostructure. C1 [Lin, Yung-Chen; Kim, Dongheun; Binh-Minh Nguyen; Li, Nan; Yoo, Jinkyoung] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Li, Zhen; Zhang, Shixiong] Indiana Univ, Dept Phys, Bloomington, IN 47405 USA. RP Yoo, J (reprint author), Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. EM jyoo@lanl.gov FU CINT, a U.S. Department of Energy, Office of Basic Energy Sciences user facility at Los Alamos National Laboratory [DE-AC52-06NA25396]; Sandia National Laboratories [DE-AC04-94AL85000] FX This work was performed in part at CINT, a U.S. Department of Energy, Office of Basic Energy Sciences user facility at Los Alamos National Laboratory (Contract DE-AC52-06NA25396) and Sandia National Laboratories (Contract DE-AC04-94AL85000). We would like to thank Yoonkook Son for the GITT analysis, Nathan A. Mara and Shadi A. Dayeh for the discussions, and Robert M. Dickerson for technical support of TEM. NR 48 TC 0 Z9 0 U1 15 U2 15 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2017 VL 9 IS 3 BP 1213 EP 1220 DI 10.1039/c6nr07681e PG 8 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EL7DK UT WOS:000394781100026 PM 28050613 ER PT J AU Fu, SF Zhu, CZ Song, JH Zhang, PN Engelhard, MH Xia, HB Du, D Lin, YH AF Fu, Shaofang Zhu, Chengzhou Song, Junhua Zhang, Peina Engelhard, Mark H. Xia, Haibing Du, Dan Lin, Yuehe TI Low Pt-content ternary PdCuPt nanodendrites: an efficient electrocatalyst for oxygen reduction reaction SO NANOSCALE LA English DT Article ID FORMIC-ACID OXIDATION; ENHANCED ACTIVITY; BIMETALLIC NANODENDRITES; NANOPARTICLES; SHELL; CORE; NANOSTRUCTURES; STABILITY; CATALYSTS; NANOCRYSTALS AB Dendritic nanostructures are capturing increasing attention in electrocatalysis owing to their unique structural features and low density. Herein, we report for the first time, bromide ion mediated synthesis of low Pt-content PdCuPt ternary nanodendrites via galvanic replacement reaction between a Pt precursor and a PdCu template in aqueous solution. The experimental results show that the ternary PdCuPt nanodendrites present enhanced electrocatalytic performance for oxygen reduction reaction in acid solution compared with commercial Pt/C as well as some state-of-the-art catalysts. In detail, the mass activity of the PdCuPt catalyst with optimized composition is 1.73 A mg(Pt)(-1) at 0.85 V vs. RHE, which is 14 times higher than that of a commercial Pt/C catalyst. Moreover, the long-term stability test demonstrates its better durability in acid solution. After 5k cycles, there is still 70% electrochemical surface area maintained. This method provides an efficient method to synthesize trimetallic alloys with controllable composition and specific structure for oxygen reduction reaction. C1 [Fu, Shaofang; Zhu, Chengzhou; Song, Junhua; Du, Dan; Lin, Yuehe] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. [Zhang, Peina; Xia, Haibing] Shandong Univ, State Key Lab Crystal Mat, Jinan, Peoples R China. [Engelhard, Mark H.; Lin, Yuehe] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Lin, YH (reprint author), Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA.; Lin, YH (reprint author), Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. EM yuehe.lin@wsu.edu RI Xia, Haibing/A-8711-2008; FU, SHAOFANG/D-2328-2016 OI Xia, Haibing/0000-0003-2262-7958; FU, SHAOFANG/0000-0002-7871-6573 FU Washington State University, USA; Department of Energy's Office of Biological and Environmental Research; DOE [DE-AC05-76RL01830] FX This work was supported by a start-up fund of Washington State University, USA. The XPS analysis 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 the Pacific Northwest National Laboratory (PNNL). We acknowledge the Franceschi Microscopy & Image Center at Washington State University for TEM measurements. PNNL is a multi-program national laboratory operated for DOE by Battelle under contract DE-AC05-76RL01830. NR 40 TC 1 Z9 1 U1 11 U2 11 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 2040-3364 EI 2040-3372 J9 NANOSCALE JI Nanoscale PY 2017 VL 9 IS 3 BP 1279 EP 1284 DI 10.1039/c6nr06646a PG 6 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA EL7DK UT WOS:000394781100034 PM 28054683 ER PT J AU Roth, PC Canon, RS AF Roth, Philip C. Canon, R. Shane TI Special Issue on Data-Intensive Scalable Computing Systems SO PARALLEL COMPUTING LA English DT Editorial Material C1 [Roth, Philip C.] Oak Ridge Natl Lab, Res & Dev Staff, Oak Ridge, TN 37830 USA. [Canon, R. Shane] Lawrence Berkeley Natl Lab, NERSC, Berkeley, CA USA. RP Roth, PC (reprint author), Oak Ridge Natl Lab, Res & Dev Staff, Oak Ridge, TN 37830 USA. EM rothpc@ornl.gov; scanon@lbl.gov NR 0 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-8191 EI 1872-7336 J9 PARALLEL COMPUT JI Parallel Comput. PD JAN PY 2017 VL 61 SI SI BP 1 EP 2 DI 10.1016/j.parco.2017.01.001 PG 2 WC Computer Science, Theory & Methods SC Computer Science GA EK6UQ UT WOS:000394061700001 ER PT J AU Xie, W Chen, Y Roth, PC AF Xie, Wei Chen, Yong Roth, Philip C. TI ASA-FTL: An adaptive separation aware flash translation layer for solid state drives SO PARALLEL COMPUTING LA English DT Article ID MEMORY AB The flash-memory based Solid State Drive (SSD) presents a promising storage solution for increasingly critical data-intensive applications due to its low latency (high throughput), high bandwidth, and low power consumption. Within an SSD, its Flash Translation Layer (FTL) is responsible for exposing the SSD's flash memory storage to the computer system as a simple block device. The FTL design is one of the dominant factors determining an SSD's lifespan and performance. To reduce the garbage collection overhead and deliver better performance, we propose a new, low-cost, adaptive separation-aware flash translation layer (ASA-FTL) that combines sampling, data clustering and selective caching of recency information to accurately identify and separate hot/cold data while incurring minimal overhead. We use sampling for light-weight identification of separation criteria, and our dedicated selective caching mechanism is designed to save the limited RAM resource in contemporary SSDs. Using simulations of ASA-FTL with both real-world and synthetic workloads, we have shown that our proposed approach reduces the garbage collection overhead by up to 28% and the overall response time by 15% compared to one of the most advanced existing FTLs. We find that the data clustering using a small sample size provides significant performance benefit while only incurring a very small computation and memory cost. In addition, our evaluation shows that ASA-FTL is able to adapt to the changes in the access pattern of workloads, which is a major advantage comparing to existing fixed data separation methods. (C) 2016 Elsevier B.V. All rights reserved. C1 [Xie, Wei; Chen, Yong] Texas Tech Univ, Dept Comp Sci, Lubbock, TX 79409 USA. [Roth, Philip C.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN USA. RP Chen, Y (reprint author), Texas Tech Univ, Dept Comp Sci, Lubbock, TX 79409 USA. EM wei.xie@ttu.edu; yong.chen@ttu.edu; rothpc@ornl.gov FU U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research; National Science Foundation [CNS-1162488, CNS-1338078] FX This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research. This research is supported by the National Science Foundation under grant CNS-1162488 and CNS-1338078. NR 30 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-8191 EI 1872-7336 J9 PARALLEL COMPUT JI Parallel Comput. PD JAN PY 2017 VL 61 SI SI BP 3 EP 17 DI 10.1016/j.parco.2016.10.006 PG 15 WC Computer Science, Theory & Methods SC Computer Science GA EK6UQ UT WOS:000394061700002 ER PT J AU Malakar, P Vishwanath, V AF Malakar, Preeti Vishwanath, Venkatram TI Data movement optimizations for independent MPI I/O on the Blue Gene/Q SO PARALLEL COMPUTING LA English DT Article DE Independent I/O; Data movement; Intra-node data aggregation; Interconnect routing; File write AB Scalable high-performance I/O is crucial for application performance on large-scale systems. With the growing complexity of the system interconnects, it has become important to consider the impact of network contention on I/O performance because the I/O messages traverse several hops in the interconnect before reaching the I/O nodes or the file system. In this work, we present a route-aware and load-aware algorithm to modify existing bridge node assignment in the Blue Gene/Q (BG/Q) supercomputer. We reduce the network contention and reduce the write time by an average of 60% over the default independent I/O and by 20% over collective I/O on up to 8192 nodes on the Mira BG/Q system. Our algorithm routes 1.4x fewer messages through the bridge nodes which connect to the I/O nodes on the BG/Q. Our algorithm also reduces the average distance of a compute node from a bridge node, and thus lessens the network load, and decreases I/O time. (C) 2016 Elsevier B.V. All rights reserved. C1 [Malakar, Preeti; Vishwanath, Venkatram] Argonne Natl Lab, Argonne, IL 60439 USA. RP Malakar, P (reprint author), Argonne Natl Lab, Argonne, IL 60439 USA. EM pmalakar@anl.gov; venkat@anl.gov FU Argonne Leadership Computing Facility at Argonne National Laboratory; Office of Science of the U.S. Department of Energy [DE-AC02-06CH11357]; DOE Office of Science, Advanced Scientific Computing Research [57L38, 57L32, 57K07, 57K50] FX This research has been funded in part and used resources of the Argonne Leadership Computing Facility at Argonne National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under contract DE-AC02-06CH11357. This work was supported in part by the DOE Office of Science, Advanced Scientific Computing Research, under award number 57L38, 57L32, 57K07 and 57K50. The authors would also like to thank Philip Heidelberger and Adam Scovel for their help with BG/Q routing algorithm and I/O node configurations. NR 28 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-8191 EI 1872-7336 J9 PARALLEL COMPUT JI Parallel Comput. PD JAN PY 2017 VL 61 SI SI BP 35 EP 51 DI 10.1016/j.parco.2016.07.002 PG 17 WC Computer Science, Theory & Methods SC Computer Science GA EK6UQ UT WOS:000394061700004 ER PT J AU Duro, FR Blas, JG Isaila, F Carretero, J Wozniak, JM Ross, R AF Rodrigo Duro, Francisco Garcia Blas, Javier Isaila, Florin Carretero, Jesus Wozniak, Justin M. Ross, Rob TI Experimental evaluation of a flexible I/O architecture for accelerating workflow engines in ultrascale environments SO PARALLEL COMPUTING LA English DT Article DE Workflow; I/O acceleration; High-performance computing; Cloud computing ID BIG DATA; SYSTEM AB The increasing volume of scientific data and the limited scalability and performance of storage systems are currently presenting a significant limitation for the productivity of the scientific workflows running on both high-performance computing (HPC) and cloud platforms. Clearly needed is better integration of storage systems and workflow engines to address this problem. This paper presents and evaluates a novel solution that leverages code sign principles for integrating Hercules an in-memory data store with a workflow management system. We consider four main aspects: workflow representation, task scheduling, task placement, and task termination. The experimental evaluation on both cloud and HPC systems demonstrates significant performance and scalability improvements over existing state-of-the-art approaches. (C) 2016 Elsevier B.V. All rights reserved. C1 [Rodrigo Duro, Francisco; Garcia Blas, Javier; Isaila, Florin; Carretero, Jesus] Univ Carlos III Madrid, Comp Architecture & Commun Area, Madrid, Spain. [Wozniak, Justin M.; Ross, Rob] Argonne Natl Lab, Div Math & Comp Sci, Lemont, IL USA. RP Duro, FR (reprint author), Univ Carlos III Madrid, Comp Architecture & Commun Area, Madrid, Spain. EM frodrigo@inf.uc3m.es; fjblas@inf.uc3m.es; fisaila@inf.uc3m.es; jcarrete@intuc3m.es; wozniak@mcs.anl.gov; rross@mcs.anl.gov FU U.S. Department of Energy, Office of Science [DE-AC02-06CH11357]; Spanish Ministry of Economy and Competitiveness [TIN2013-41350-P]; European Union Seventh Framework Programme (FP7) [328582] FX This material is based upon work supported by the U.S. Department of Energy, Office of Science, under contract DE-AC02-06CH11357. This work also has been partially funded by the grant TIN2013-41350-P from the Spanish Ministry of Economy and Competitiveness. The research leading to these results has received funding from the European Union Seventh Framework Programme (FP7/2007-2013) under grant agreement number 328582. We gratefully acknowledge the computing resources provided on Fusion, a high-performance computing cluster operated by the Laboratory Computing Resource Center at Argonne National Laboratory. NR 31 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-8191 EI 1872-7336 J9 PARALLEL COMPUT JI Parallel Comput. PD JAN PY 2017 VL 61 SI SI BP 52 EP 67 DI 10.1016/j.parco.2016.10.003 PG 16 WC Computer Science, Theory & Methods SC Computer Science GA EK6UQ UT WOS:000394061700005 ER PT J AU Shi, LZ Wang, Z Yu, WK Meng, XD AF Shi, Lizhen Wang, Zhong Yu, Weikuan Meng, Xiandong TI A case study of tuning MapReduce for efficient Bioinformatics in the cloud SO PARALLEL COMPUTING LA English DT Article DE Hadoop; YARN; Parameter optimization; K-mer counting; NGS ID SEQUENCING DATA; HADOOP; TOOL AB The combination of the Hadoop MapReduce programming model and cloud computing allows biological scientists to analyze next-generation sequencing (NGS) data in a timely and cost-effective manner. Cloud computing platforms remove the burden of IT facility procurement and management from end users and provide ease of access to Hadoop clusters. However, biological scientists are still expected to choose appropriate Hadoop parameters for running their jobs. More importantly, the available Hadoop tuning guidelines are either obsolete or too general to capture the particular characteristics of bioinformatics applications. In this study, we aim to minimize the cloud computing cost Spent on bioinformatics data analysis by optimizing the extracted significant Hadoop parameters. When using MapReduce-based bioinformatics tools in the cloud, the default settings often lead to resource underutilization and wasteful expenses. We choose k-mer counting, a representative application used in a large number of NGS data analysis tools, as our study case. Experimental results show that, with the fine-tuned parameters, we achieve a total of 4x speedup compared with the original performance (using the default settings). This paper presents an exemplary case for tuning MapReduce-based bioinforrnatics applications in the cloud, and documents the key parameters that could lead to significant performance benefits. (C) 2016 Elsevier B.V. All rights reserved. C1 [Shi, Lizhen; Yu, Weikuan] Florida State Univ, 600 W Coll Ave, Tallahassee, FL 32306 USA. [Wang, Zhong; Meng, Xiandong] Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. RP Shi, LZ (reprint author), Florida State Univ, 600 W Coll Ave, Tallahassee, FL 32306 USA. EM lshi@cs.fsu.edu; zhongwang@lbl.gov; yuw@cs.fsu.edu; xiandongmeng@lbl.gov FU National Science Foundation [1561041, 1564647]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX We are very thankful to Dr. Shane Canon from Lawrence Berkeley National Lab, Mr. Brandon Stephens from Florida State University, and the anonymous reviewers for their insightful comments. This work iss funded in part by National Science Foundation awards 1561041 and 1564647. Xiandong Meng, Zhong Wang, and Lizhen Shi partially, are supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 29 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-8191 EI 1872-7336 J9 PARALLEL COMPUT JI Parallel Comput. PD JAN PY 2017 VL 61 SI SI BP 83 EP 95 DI 10.1016/j.parco.2016.10.002 PG 13 WC Computer Science, Theory & Methods SC Computer Science GA EK6UQ UT WOS:000394061700007 ER PT J AU Cao, GH Bao, JK Tang, ZT Liu, Y Jiang, H AF Cao, Guang-Han Bao, Jin-Ke Tang, Zhang-Tu Liu, Yi Jiang, Hao TI Peculiar properties of Cr3As3-chain-based superconductors SO PHILOSOPHICAL MAGAZINE LA English DT Article DE Cr-based superconductors; unconventional superconductivity; quasi-one dimensionality ID HIGH-FIELD SUPERCONDUCTORS; UNCONVENTIONAL SUPERCONDUCTORS; MAGNETIC-PROPERTIES; CRYSTAL-STRUCTURE; TEMPERATURE; DEPENDENCE; RB; CS; PENETRATION; LI0.9MO6O17 AB A(2)Cr(3)As(3) (A = K, Rb, Cs) are the unique Cr-based ambient-pressure superconductors discovered in 2015. The new superconducting family are structurally characterised by quasi one-dimensional (Q1D) [(Cr3As3)(2-)](infinity) double-walled subnanotubes. Peculiar properties have been revealed, which mostly point to unconventional superconductivity. In this contribution, we first describe how the superconductors were discovered. Then we overview recent progress on the crystal structure, electronic structures, theoretical models and physical properties in A(2)Cr(3)As(3). Some new experimental results are included. Finally, we conclude by addressing the related open questions in this emerging subfield of superconductivity. C1 [Cao, Guang-Han; Bao, Jin-Ke; Tang, Zhang-Tu; Liu, Yi; Jiang, Hao] Zhejiang Univ, Dept Phys, Hangzhou, Zhejiang, Peoples R China. [Cao, Guang-Han; Bao, Jin-Ke; Tang, Zhang-Tu; Liu, Yi; Jiang, Hao] Collaborat Innovat Ctr Adv Microstruct, Nanjing, Jiangsu, Peoples R China. [Bao, Jin-Ke] Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. [Jiang, Hao] Xiangtan Univ, Sch Phys & Optoelect, Xiangtan 411105, Peoples R China. RP Cao, GH (reprint author), Zhejiang Univ, Dept Phys, Hangzhou, Zhejiang, Peoples R China.; Cao, GH (reprint author), Collaborat Innovat Ctr Adv Microstruct, Nanjing, Jiangsu, Peoples R China. EM ghcao@zju.edu.cn FU National Natural Science Foundation of China [11674281]; National Key R & D Program of the MOST of China [2016YFA0300202]; Fundamental Research Funds for the Central Universities of China FX This work was supported by the National Natural Science Foundation of China [grant number 11674281); National Key R & D Program of the MOST of China [grant number 2016YFA0300202]; the Fundamental Research Funds for the Central Universities of China. NR 72 TC 1 Z9 1 U1 3 U2 3 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND SN 1478-6435 EI 1478-6443 J9 PHILOS MAG JI Philos. Mag. PY 2017 VL 97 IS 8 BP 591 EP 611 DI 10.1080/14786435.2016.1273558 PG 21 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA EK4EN UT WOS:000393880000005 ER PT J AU Giardina, F Romero-Severson, EO Albert, J Britton, T Leitner, T AF Giardina, Federica Romero-Severson, Ethan Obie Albert, Jan Britton, Tom Leitner, Thomas TI Inference of Transmission Network Structure from HIV Phylogenetic Trees SO PLOS COMPUTATIONAL BIOLOGY LA English DT Article ID MONTE-CARLO; DRUG-USERS; DYNAMICS; EPIDEMIC; REVEAL; LIKELIHOODS; POPULATION; OUTBREAKS; MODELS; SWEDEN AB Phylogenetic inference is an attractive means to reconstruct transmission histories and epidemics. However, there is not a perfect correspondence between transmission history and virus phylogeny. Both node height and topological differences may occur, depending on the interaction between within-host evolutionary dynamics and between-host transmission patterns. To investigate these interactions, we added a within-host evolutionary model in epidemiological simulations and examined if the resulting phylogeny could recover different types of contact networks. To further improve realism, we also introduced patient-specific differences in infectivity across disease stages, and on the epidemic level we considered incomplete sampling and the age of the epidemic. Second, we implemented an inference method based on approximate Bayesian computation (ABC) to discriminate among three well-studied network models and jointly estimate both network parameters and key epidemiological quantities such as the infection rate. Our ABC framework used both topological and distance- based tree statistics for comparison between simulated and observed trees. Overall, our simulations showed that a virus time-scaled phylogeny (genealogy) may be substantially different from the between-host transmission tree. This has important implications for the interpretation of what a phylogeny reveals about the underlying epidemic contact network. In particular, we found that while the within-host evolutionary process obscures the transmission tree, the diversification process and infectivity dynamics also add discriminatory power to differentiate between different types of contact networks. We also found that the possibility to differentiate contact networks depends on how far an epidemic has progressed, where distance-based tree statistics have more power early in an epidemic. Finally, we applied our ABC inference on two different outbreaks from the Swedish HIV-1 epidemic. C1 [Giardina, Federica; Britton, Tom] Stockholm Univ, Dept Math, Stockholm, Sweden. [Giardina, Federica; Romero-Severson, Ethan Obie; Leitner, Thomas] Los Alamos Natl Lab, Theoret Biol & Biophys Grp, Los Alamos, NM 87544 USA. [Albert, Jan] Karolinska Inst, Dept Microbiol Tumor & Cell Biol, Stockholm, Sweden. [Albert, Jan] Karolinska Univ Hosp, Dept Clin Microbiol, Stockholm, Sweden. RP Giardina, F (reprint author), Stockholm Univ, Dept Math, Stockholm, Sweden.; Giardina, F (reprint author), Los Alamos Natl Lab, Theoret Biol & Biophys Grp, Los Alamos, NM 87544 USA. EM federica@math.su.se FU Swedish Research Council [340-2013-5003]; National Institutes of Health (NIH) [R01AI087520] FX This work was supported by the Swedish Research Council (grant number 340-2013-5003) and the National Institutes of Health (NIH) (grant number R01AI087520). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 57 TC 0 Z9 0 U1 1 U2 1 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1553-734X EI 1553-7358 J9 PLOS COMPUT BIOL JI PLoS Comput. Biol. PD JAN PY 2017 VL 13 IS 1 AR e1005316 DI 10.1371/journal.pcbi.1005316 PG 22 WC Biochemical Research Methods; Mathematical & Computational Biology SC Biochemistry & Molecular Biology; Mathematical & Computational Biology GA EK7ZT UT WOS:000394144400035 ER PT J AU Manore, CA Ostfeld, RS Agusto, FB Gaff, H LaDeau, SL AF Manore, Carrie A. Ostfeld, Richard S. Agusto, Folashade B. Gaff, Holly LaDeau, Shannon L. TI Defining the Risk of Zika and Chikungunya Virus Transmission in Human Population Centers of the Eastern United States SO PLOS NEGLECTED TROPICAL DISEASES LA English DT Article ID AEDES-ALBOPICTUS DIPTERA; HOST-FEEDING PATTERNS; MOSQUITO-BORNE DISEASE; DENGUE-FEVER; REPRODUCTION NUMBER; VECTOR COMPETENCE; RESIDENTIAL AREAS; SEEKING BEHAVIOR; CULEX-PIPIENS; CULICIDAE AB The recent spread of mosquito-transmitted viruses and associated disease to the Americas motivates a new, data-driven evaluation of risk in temperate population centers. Temperate regions are generally expected to pose low risk for significant mosquito-borne disease; however, the spread of the Asian tiger mosquito (Aedes albopictus) across densely populated urban areas has established a new landscape of risk. We use a model informed by field data to assess the conditions likely to facilitate local transmission of chikungunya and Zika viruses from an infected traveler to Ae. albopictus and then to other humans in USA cities with variable human densities and seasonality. Mosquito-borne disease occurs when specific combinations of conditions maximize virus-to-mosquito and mosquito-to-human contact rates. We develop a mathematical model that captures the epidemiology and is informed by current data on vector ecology from urban sites. The model demonstrates that under specific but realistic conditions, fifty-percent of introductions by infectious travelers to a high human, high mosquito density city could initiate local transmission and 10% of the introductions could result in 100 or more people infected. Despite the propensity for Ae. albopictus to bite non-human vertebrates, we also demonstrate that local virus transmission and human outbreaks may occur when vectors feed from humans even just 40% of the time. Inclusion of human behavioral changes and mitigations were not incorporated into the models and would likely reduce predicted infections. This work demonstrates how a conditional series of non-average events can result in local arbovirus transmission and outbreaks of human disease, even in temperate cities. C1 [Manore, Carrie A.] Tulane Univ, Ctr Computat Sci, New Orleans, LA 70118 USA. [Manore, Carrie A.] Los Alamos Natl Lab, Theoret Biol & Biophys, Los Alamos, NM 87544 USA. [Manore, Carrie A.] New Mexico Consortium, Suite Los Alamos, Los Alamos, NM 87544 USA. [Ostfeld, Richard S.; LaDeau, Shannon L.] Cary Inst Ecosyst Studies, Box AB, Millbrook, NY USA. [Agusto, Folashade B.] Univ Kansas, Dept Ecol & Evolutionary Biol, Haworth Hall, Lawrence, KS 66045 USA. [Gaff, Holly] Old Dominion Univ, Dept Biol Sci, MGB, Norfolk, VA 23529 USA. [Gaff, Holly] Univ KwaZulu Natal, Math Stat & Comp Sci, Durban, South Africa. RP Manore, CA (reprint author), Tulane Univ, Ctr Computat Sci, New Orleans, LA 70118 USA.; Manore, CA (reprint author), Los Alamos Natl Lab, Theoret Biol & Biophys, Los Alamos, NM 87544 USA.; Manore, CA (reprint author), New Mexico Consortium, Suite Los Alamos, Los Alamos, NM 87544 USA. EM cmanore@tulane.edu FU National Science Foundation through NSF [DBI-1300426]; University of Tennessee, Knoxville; NSF SEES grant [CHE-1314029]; NSF RAPID [DEB 1641130]; Los Alamos National Laboratory Directors Postdoctoral Fellowship; NIH-MIDAS grant [U01-GM097661]; NSF CHNS grant [DEB 1211797]; KU grant [NFGRF 2302100] FX This work was conducted as a part of the Climate Change and Vector-borne Diseases Working Group at the National Institute for Mathematical and Biological Synthesis, by National Science Foundation through NSF Award #DBI-1300426, with additional support from The University of Tennessee, Knoxville. CM was supported by NSF SEES grant CHE-1314029, NSF RAPID (DEB 1641130), a Los Alamos National Laboratory Directors Postdoctoral Fellowship, and NIH-MIDAS grant U01-GM097661. SL was supported by NSF CHNS grant DEB 1211797. FA was supported by KU grant NFGRF 2302100. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 90 TC 0 Z9 0 U1 7 U2 7 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1935-2735 J9 PLOS NEGLECT TROP D JI Plos Neglect. Trop. Dis. PD JAN PY 2017 VL 11 IS 1 AR e0005255 DI 10.1371/journal.pntd.0005255 PG 19 WC Infectious Diseases; Parasitology; Tropical Medicine SC Infectious Diseases; Parasitology; Tropical Medicine GA EK8CR UT WOS:000394152000036 ER PT J AU Liu, Y Zhu, WH Tan, YH Nakayasu, ES Staiger, CJ Luo, ZQ AF Liu, Yao Zhu, Wenhan Tan, Yunhao Nakayasu, Ernesto S. Staiger, Christopher J. Luo, Zhao-Qing TI A Legionella Effector Disrupts Host Cytoskeletal Structure by Cleaving Actin SO PLOS PATHOGENS LA English DT Article ID RHO GTPASES; ENDOPLASMIC-RETICULUM; BACTERIAL INVASION; PNEUMOPHILA; PROTEIN; PATHOGEN; CELLS; SYSTEM; FAMILY; DOMAIN AB Legionella pneumophila, the etiological agent of Legionnaires' disease, replicates intracellularly in protozoan and human hosts. Successful colonization and replication of this pathogen in host cells requires the Dot/Icm type IVB secretion system, which translocates approximately 300 effector proteins into the host cell to modulate various cellular processes. In this study, we identified RavK as a Dot/Icm substrate that targets the host cytoskeleton and reduces actin filament abundance in mammalian cells upon ectopic expression. RavK harbors an H95EXXH99 motif associated with diverse metalloproteases, which is essential for the inhibition of yeast growth and for the induction of cell rounding in HEK293T cells. We demonstrate that the actin protein itself is the cellular target of RavK and that this effector cleaves actin at a site between residues Thr351 and Phe352. Importantly, RavK-mediated actin cleavage also occurs during L. pneumophila infection. Cleavage by RavK abolishes the ability of actin to form polymers. Furthermore, an F352A mutation renders actin resistant to RavK-mediated cleavage; expression of the mutant in mammalian cells suppresses the cell rounding phenotype caused by RavK, further establishing that actin is the physiological substrate of RavK. Thus, L. pneumophila exploits components of the host cytoskeleton by multiple effectors with distinct mechanisms, highlighting the importance of modulating cellular processes governed by the actin cytoskeleton in the intracellular life cycle of this pathogen. C1 [Liu, Yao; Zhu, Wenhan; Tan, Yunhao; Staiger, Christopher J.; Luo, Zhao-Qing] Purdue Univ, Purdue Inst Inflammat Immunol & Infect Dis, W Lafayette, IN 47907 USA. [Liu, Yao; Zhu, Wenhan; Tan, Yunhao; Staiger, Christopher J.; Luo, Zhao-Qing] Purdue Univ, Dept Biol Sci, W Lafayette, IN 47907 USA. [Nakayasu, Ernesto S.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Zhu, Wenhan] UT Southwestern Med Ctr, Dept Microbiol, Dallas, TX USA. [Tan, Yunhao] Boston Childrens Hosp, Div Gastroenterol, Boston, MA USA. [Tan, Yunhao] Harvard Med Sch, Boston, MA USA. RP Luo, ZQ (reprint author), Purdue Univ, Purdue Inst Inflammat Immunol & Infect Dis, W Lafayette, IN 47907 USA. EM luoz@purdue.edu FU National Institute of Health [R56AI103168, R21AI105714, R21AI117205] FX This work was supported by National Institute of Health (https://www.nih.gov/) grants R56AI103168, R21AI105714, R21AI117205 (ZQL). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 58 TC 0 Z9 0 U1 0 U2 0 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1553-7366 EI 1553-7374 J9 PLOS PATHOG JI PLoS Pathog. PD JAN PY 2017 VL 13 IS 1 AR e1006186 DI 10.1371/journal.ppat.1006186 PG 23 WC Microbiology; Parasitology; Virology SC Microbiology; Parasitology; Virology GA EN1AV UT WOS:000395743500069 PM 28129393 ER PT J AU Denning, R Mubayi, V AF Denning, Richard Mubayi, Vinod TI Insights into the Societal Risk of Nuclear Power Plant Accidents SO RISK ANALYSIS LA English DT Article DE Nuclear power plants; safety goals; severe accidents; societal risk AB The elements of societal risk from a nuclear power plant accident are clearly illustrated by the Fukushima accident: land contamination, long-term relocation of large numbers of people, loss of productive farm area, loss of industrial production, and significant loss of electric capacity. NUREG-1150 and other studies have provided compelling evidence that the individual health risk of nuclear power plant accidents is effectively negligible relative to other comparable risks, even for people living in close proximity to a plant. The objective of this study is to compare the societal risk of nuclear power plant accidents to that of other events to which the public is exposed. We have characterized the monetized societal risk in the United States from major societally disruptive events, such as hurricanes, in the form of a complementary cumulative distribution function. These risks are compared with nuclear power plant risks, based on NUREG-1150 analyses and new MACCS code calculations to account for differences in source terms determined in the more recent SOARCA study. A candidate quantitative societal objective is discussed for potential adoption by the NRC. The results are also interpreted with regard to the acceptability of nuclear power as a major source of future energy supply. C1 [Mubayi, Vinod] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Denning, R (reprint author), 2041 Hythe Rd, Columbus, OH 43220 USA. EM denningrs.8@gmail.com NR 33 TC 0 Z9 0 U1 1 U2 1 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0272-4332 EI 1539-6924 J9 RISK ANAL JI Risk Anal. PD JAN PY 2017 VL 37 IS 1 BP 160 EP 172 DI 10.1111/risa.12590 PG 13 WC Public, Environmental & Occupational Health; Mathematics, Interdisciplinary Applications; Social Sciences, Mathematical Methods SC Public, Environmental & Occupational Health; Mathematics; Mathematical Methods In Social Sciences GA EL8XZ UT WOS:000394905000013 PM 26882406 ER PT J AU Kim, S Kiniry, JR Williams, AS Meki, N Gaston, L Brakie, M Shadow, A Fritschi, FB Wu, YQ AF Kim, Sumin Kiniry, James R. Williams, Amber S. Meki, Norman Gaston, Lewis Brakie, Melinda Shadow, Alan Fritschi, Felix B. Wu, Yanqi TI Adaptation of C-4 Bioenergy Crop Species to Various Environments within the Southern Great Plains of USA SO SUSTAINABILITY LA English DT Article DE ALMANAC; switchgrass; M. x giganteus; bioenergy; climate; nitrogen ID MISCANTHUS X GIGANTEUS; BIOMASS YIELD; NITROGEN-FERTILIZATION; ALAMO SWITCHGRASS; ALMANAC MODEL; ENERGY; WATER; BIOFUEL; SOIL; PHOSPHORUS AB As highly productive perennial grasses are evaluated as bioenergy feedstocks, a major consideration is biomass yield stability. Two experiments were conducted to examine some aspects of yield stability for two biofuel species: switchgrass (Panicum vigratum L.) and Miscanthus x giganteus (Mxg). Biomass yields of these species were evaluated under various environmental conditions across the Southern Great Plains (SGP), including some sites with low soil fertility. In the first experiment, measured yields of four switchgrass ecotypes and Mxg varied among locations. Overall, plants showed optimal growth performance in study sites close to their geographical origins. Lowland switchgrass ecotypes and Mxg yields simulated by the ALMANAC model showed reasonable agreement with the measured yields across all study locations, while the simulated yields of upland switchgrass ecotypes were overestimated in northern locations. In the second experiment, examination of different N fertilizer rates revealed switchgrass yield increases over the range of 0, 80, or 160 kg N ha(-1) year(-1), while Mxg only showed yield increases between the low and medium N rates. This provides useful insights to crop management of two biofuel species and to enhance the predictive accuracy of process-based models, which are critical for developing bioenergy market systems in the SGP. C1 [Kim, Sumin] Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37830 USA. [Kiniry, James R.; Williams, Amber S.] ARS, USDA, Grassland Soil & Water Res Lab, Temple, TX 76502 USA. [Meki, Norman] Texas A&M AgriLife Res, Blackland Res & Extens Ctr, Temple, TX 76502 USA. [Gaston, Lewis] LSI AgCtr, Coll Agr, Sch Plant Environm & Soil Sci, Baton Rouge, LA 70803 USA. [Brakie, Melinda; Shadow, Alan] USDA NRCS East Texas Plant Mat Ctr, Nacogdoches, TX 76501 USA. [Fritschi, Felix B.] Univ Missouri, Div Plant Sci, Columbia, MO 65211 USA. [Wu, Yanqi] Oklahoma State Univ, Stillwater, OK 74078 USA. RP Kiniry, JR (reprint author), ARS, USDA, Grassland Soil & Water Res Lab, Temple, TX 76502 USA. EM Sumin.kim@ars.usda.gov; Jim.Kiniry@ARS.USDA.GOV; Amber.Williams@ARS.USDA.GOV; Normanmeki@yahoo.com; LAGaston@agcenter.lsu.edu; Melinda.Brakie@tx.usda.gov; Alan.Shadow@tx.usda.gov; FritschiF@missouri.edu; yanqi.wu@okstate.edu FU Plant Genome Research Program Grant [NSF IOS-0922457]; U.S. Department of Energy (DOE); U.S. Department of Agriculture (USDA), Agricultural Research Service [60-3098-5-002] FX We are grateful to Rick Greeson who assisted with data collection. This work was partially supported by a Plant Genome Research Program Grant to T.E. Juenger and T.H. Keitt (NSF IOS-0922457). This work was also supported in part by an appointment to the Agricultural Research Service administered by the Oak Ridge Institute for Science and Education through interagency agreement between the U.S. Department of Energy (DOE) and the U.S. Department of Agriculture (USDA), Agricultural Research Service Agreement #60-3098-5-002. NR 68 TC 0 Z9 0 U1 2 U2 2 PU MDPI AG PI BASEL PA ST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLAND SN 2071-1050 J9 SUSTAINABILITY-BASEL JI Sustainability PD JAN PY 2017 VL 9 IS 1 AR 89 DI 10.3390/su9010089 PG 17 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Environmental Sciences; Environmental Studies SC Science & Technology - Other Topics; Environmental Sciences & Ecology GA EL8AO UT WOS:000394842700088 ER PT J AU Malespin, M Benyashvili, T Uprichard, SL Perelson, AS Dahari, H Cotler, SJ AF Malespin, Miguel Benyashvili, Tamara Uprichard, Susan L. Perelson, Alan S. Dahari, Harel Cotler, Scott J. TI Prevalence of end of treatment RNA-positive/sustained viral response in HCV patients treated with sofosbuvir combination therapies SO THERAPEUTIC ADVANCES IN GASTROENTEROLOGY LA English DT Article DE direct antiviral agents; end of treatment response; HCV; SVR ID HEPATITIS-C VIRUS; GENOTYPE 1 INFECTION; ACTING ANTIVIRAL TREATMENT; VIROLOGICAL RESPONSE; PLUS RIBAVIRIN; PEGINTERFERON ALPHA-2A; REGISTRATIONAL TRIALS; GUIDED THERAPY; REGIMENS; ASSAYS AB Background: Some chronic hepatitis C virus (HCV), genotype 1 infected patients treated with direct antiviral agents (DAAs) remain viremic at end of treatment (EOT+), yet go on to achieve sustained virological response 12weeks after completion of therapy (SVR12). The incidence of EOT+/SVR in patients with genotype 1 and other genotypes, as well as whether such patients achieve SVR24 remain in question. The aims of this study were to evaluate the frequency and durability of EOT+/SVR12&24 and other response categories in HCV genotype 1, 2, or 3 infected patients treated with DAA in clinical practice. Methods: Data from patients treated with all oral sofosbuvir-based regimens at a university hepatology practice by 1 July 2015 were reviewed retrospectively. Responses were categorized based on virus levels during and post DAA treatment. HCV RNA levels were measured by Abbott RealTime HCV (ART) or by Roche CobasTaqMan v2.0 (RCTM) assays. Results: The study population included 89 patients. Participants were 62% genotype 1, 19% genotype 2 and 19% genotype 3, 54% cirrhotic and 46% treatment-experienced. A total of 45 received sofosbuvir-simeprevir, 38 sofosbuvir-ribavirin and 6 sofosbuvir-ledipasvir. The SVR12 rate was 82%. A total of 5 patients (6%), all with genotype 1, had EOT+ by ART assay and each achieved SVR12&24. Conclusions: A total of 9% of genotype 1 patients (6% overall) treated with DAAs were EOT+ by ART and all EOT+ cases achieved SVR24. EOT+/SVR was not observed with genotype 2 or 3 or by the RCTM assay. In patients treated with DAAs, EOT+ by the ART assay does not indicate treatment failure. C1 [Malespin, Miguel] Univ Florida Hlth, Dept Med, Div Gastroenterol & Hepatol, 4555 Emerson St Ste 300, Jacksonville, FL 32207 USA. [Benyashvili, Tamara; Uprichard, Susan L.; Dahari, Harel; Cotler, Scott J.] Loyola Univ, Med Ctr, Dept Med, Div Hepatol,Program Experimental & Theoretical Mo, Maywood, IL 60153 USA. [Perelson, Alan S.] Los Alamos Natl Lab, Theoret Biol & Biophys Grp, Los Alamos, NM USA. RP Malespin, M (reprint author), Univ Florida Hlth, Dept Med, Div Gastroenterol & Hepatol, 4555 Emerson St Ste 300, Jacksonville, FL 32207 USA. EM miguel.malespin@jax.ufl.edu FU NIH [R01-AI078881, R01-OD011095, P20-GM103452]; US Department of Energy [DE-AC52-06NA25396] FX The authors disclosed receipt of the following financial support for the research, authorship, and/or publication of this article: NIH grants R01-AI078881, R01-OD011095 and P20-GM103452 and the US Department of Energy contract DE-AC52-06NA25396. NR 20 TC 0 Z9 0 U1 0 U2 0 PU SAGE PUBLICATIONS LTD PI LONDON PA 1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND SN 1756-283X EI 1756-2848 J9 THER ADV GASTROENTER JI Ther. Adv. Gastroenterol. PD JAN PY 2017 VL 10 IS 1 BP 68 EP 73 DI 10.1177/1756283X16672392 PG 6 WC Gastroenterology & Hepatology SC Gastroenterology & Hepatology GA EK3UT UT WOS:000393854600007 PM 28286560 ER PT J AU Eveline, VF Akkutlu, IY Moridis, GJ AF Eveline, Vena F. Akkutlu, I. Yucel Moridis, George J. TI Numerical Simulation of Hydraulic Fracturing Water Effects on Shale Gas Permeability Alteration SO TRANSPORT IN POROUS MEDIA LA English DT Article DE Numerical simulation; Osmosis; Formation damage; Clay swelling; Hydraulic fracturing ID CLAY MEMBRANES; OSMOTIC MODEL; RESERVOIRS; TRANSPORT; BLOCKING; WELLS; FLOW AB Hydraulic fracturing has been recognized as the necessary well completion technique to achieve economic production from shale gas formation. However, following the fracturing, fluid-wall interactions can form a damaged zone nearby the fracture characterized by strong capillarity and osmosis effects. Here, we present a new reservoir multi-phase flow model which includes these mechanisms to predict formation damage in the aftermath of the fracturing during shut-in and production periods. In the model, the shale matrix is treated as a multi-scale porosity medium including interconnected organic, inorganic slit-shaped, and clay porosity fields. Prior to the fracturing, the matrix holds gas in the organic and the inorganic slit-shaped pores, water with dissolved salt in the inorganic slit-shaped pores and the clay pores. During and after fracturing, imbibition causes water invasion into the matrix, and then, the injected water-clay interaction may lead to clay-swelling pressure development due to osmosis. The swelling pressure gives additional stress to slit-shaped pores and cause permeability reduction in the inorganic matrix. We develop a simulator describing a system of three pores, two phases (aqueous and gaseous phases), and three components (, and salt), including osmosis and clay-swelling effect on the permeability. The simulation of aqueous-phase transport through clay shows that high swelling pressure can occur in clays as function of salt type, salt concentration difference, and clay-membrane efficiency. The new model is used to demonstrate the damage zone characteristics. The simulation of two-phase flow through the shale formation shows that, although fracturing is a rapid process, fluid-wall interactions continue to occur after the fracturing due to imbibition mechanism, which allows water to penetrate into the inorganic pore network and displace the gas in-place near the fracture. This water invasion leads to osmosis effect in the formation, which cause clay swelling and the subsequent permeability reduction. Continuing shale-water interactions during the production period can expand the damage zone further. C1 [Eveline, Vena F.; Akkutlu, I. Yucel] Texas A&M Univ, College Stn, TX 77843 USA. [Moridis, George J.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Eveline, VF (reprint author), Texas A&M Univ, College Stn, TX 77843 USA. EM vena.eveline@tamu.edu FU Indonesian State Oil Company, PERTAMINA FX The authors thank to the Indonesian State Oil Company, PERTAMINA, for their support of this work. NR 29 TC 0 Z9 0 U1 4 U2 4 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0169-3913 EI 1573-1634 J9 TRANSPORT POROUS MED JI Transp. Porous Media PD JAN PY 2017 VL 116 IS 2 BP 727 EP 752 DI 10.1007/s11242-016-0798-4 PG 26 WC Engineering, Chemical SC Engineering GA EK8IR UT WOS:000394167600014 ER PT J AU Ye, HH Liu, YZ Chhabra, A Lilla, E Xia, XH AF Ye, Haihang Liu, Yuzi Chhabra, Ashima Lilla, Emily Xia, Xiaohu TI Polyvinylpyrrolidone (PVP)-Capped Pt Nanocubes with Superior Peroxidase-Like Activity SO CHEMNANOMAT LA English DT Article DE catalytic efficiency; nanocrystals; peroxidase mimics; platinum; surface capping ID SHAPE-CONTROLLED SYNTHESIS; SEED-MEDIATED GROWTH; QUANTITATIVE-ANALYSIS; METAL NANOCRYSTALS; ARTIFICIAL ENZYMES; OXYGEN REDUCTION; COVERAGE DENSITY; PD NANOCRYSTALS; NANOPARTICLES; SURFACE AB Peroxidase mimics composed of inorganic nanoparticles are expected to circumvent the inherent difficulties of natural peroxidases, and to provide enhanced performance in important applications such as diagnosis and imaging. Despite the reports of a variety of peroxidase mimics in the past decade, very limited progress has been made on improving their catalytic efficiency. The catalytic efficiencies of most previously reported mimics are only up to one order of magnitude higher than those of natural peroxidases. In this work, we demonstrate a highly efficient peroxidasepolyvinylpyrrolidone (PVP)-capped Pt nanocubes of sub-10nm in size. These PVP-capped Pt cubes are approximate to 200-fold more active than the natural counterparts and exhibit a record-high specific catalytic efficiency. In addition to the superior efficiency, the new mimic shows several other promising features, including excellent stabilities, well-controlled uniformity in both size and shape, controllable sizes, and facile and scalable production. C1 [Ye, Haihang; Chhabra, Ashima; Lilla, Emily; Xia, Xiaohu] Michigan Technol Univ, Dept Chem, Houghton, MI 49931 USA. [Liu, Yuzi] Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. RP Xia, XH (reprint author), Michigan Technol Univ, Dept Chem, Houghton, MI 49931 USA. EM xiaxh@mtu.edu FU Michigan Technological University; Michigan Translational Research & Commercialization Fund (MTRAC) of the 21st Century Jobs Trust Fund through the Michigan Strategic Fund from the State of Michigan [48161]; Michigan Strategic Fund; Michigan Economic Development Corporation; Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility [DE-AC02-06CH11357] FX This work was partially supported by the startup funds from Michigan Technological University, and the Michigan Translational Research & Commercialization Fund (MTRAC), Grant Case-48161 of the 21st Century Jobs Trust Fund received through the Michigan Strategic Fund from the State of Michigan. The MTRAC program is funded by the Michigan Strategic Fund with program oversight by the Michigan Economic Development Corporation. This work was performed, in part (TEM imaging), at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility under Contract No. DE-AC02-06CH11357. NR 41 TC 1 Z9 1 U1 12 U2 12 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 2199-692X J9 CHEMNANOMAT JI ChemNanoMat PD JAN PY 2017 VL 3 IS 1 BP 33 EP 38 DI 10.1002/cnma.201600268 PG 6 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA EK1RA UT WOS:000393702100006 ER PT J AU Liu, NG Su, ZP Gao, ZL Zheng, HN Wang, YM Wang, S Spence, HE Reeves, GD Baker, DN Blake, JB Funsten, HO Wygant, JR AF Liu, Nigang Su, Zhenpeng Gao, Zhonglei Zheng, Huinan Wang, Yuming Wang, Shui Spence, H. E. Reeves, G. D. Baker, D. N. Blake, J. B. Funsten, H. O. Wygant, J. R. TI Simultaneous disappearances of plasmaspheric hiss, exohiss, and chorus waves triggered by a sudden decrease in solar wind dynamic pressure SO GEOPHYSICAL RESEARCH LETTERS LA English DT Article DE plasmaspheric hiss; exohiss; chorus; wave disappearance; wave generation ID RADIATION-BELT ELECTRONS; VAN ALLEN PROBES; WHISTLER-MODE CHORUS; MAGNETIC-FIELD; ENERGETIC ELECTRONS; ACCELERATION; FREQUENCY; DIFFUSION; THEMIS; EMISSIONS AB Magnetospheric whistler mode waves are of great importance in the radiation belt electron dynamics. Here on the basis of the analysis of a rare event with the simultaneous disappearances of whistler mode plasmaspheric hiss, exohiss, and chorus triggered by a sudden decrease in the solar wind dynamic pressure, we provide evidences for the following physical scenarios: (1) nonlinear generation of chorus controlled by the geomagnetic field inhomogeneity, (2) origination of plasmaspheric hiss from chorus, and (3) leakage of plasmaspheric hiss into exohiss. Following the reduction of the solar wind dynamic pressure, the dayside geomagnetic field configuration with the enhanced inhomogeneity became unfavorable for the generation of chorus, and the quenching of chorus directly caused the disappearances of plasmaspheric hiss and then exohiss. C1 [Liu, Nigang; Su, Zhenpeng; Gao, Zhonglei; Zheng, Huinan; Wang, Yuming; Wang, Shui] Univ Sci & Technol China, Dept Geophys & Planetary Sci, CAS Key Lab Geospace Environm, Hefei, Peoples R China. [Liu, Nigang; Su, Zhenpeng; Gao, Zhonglei; Zheng, Huinan] Collaborat Innovat Ctr Astronaut Sci & Technol, Harbin, Peoples R China. [Liu, Nigang; Gao, Zhonglei] Univ Sci & Technol China, Sch Earth & Space Sci, Mengcheng Natl Geophys Observ, Hefei, Peoples R China. [Spence, H. E.] Univ New Hampshire, Inst Study Earth Oceans & Space, Durham, NH 03824 USA. [Reeves, G. D.] Los Alamos Natl Lab, Space Sci & Applicat Grp, Los Alamos, NM USA. [Reeves, G. D.] New Mexico Consortium, Space Sci Div, Los Alamos, NM USA. [Baker, D. N.] Univ Colorado, Lab Atmospher & Space Phys, Boulder, CO 80309 USA. [Blake, J. B.] Aerosp Corp, POB 92957, Los Angeles, CA 90009 USA. [Funsten, H. O.] Los Alamos Natl Lab, ISR Div, Los Alamos, NM USA. [Wygant, J. R.] Univ Minnesota, Sch Phys & Astron, Minneapolis, MN 55455 USA. RP Su, ZP (reprint author), Univ Sci & Technol China, Dept Geophys & Planetary Sci, CAS Key Lab Geospace Environm, Hefei, Peoples R China.; Su, ZP (reprint author), Collaborat Innovat Ctr Astronaut Sci & Technol, Harbin, Peoples R China. EM szpe@mail.ustc.edu.cn OI Su, Zhenpeng/0000-0001-5577-4538; Gao, Zhonglei/0000-0001-7397-930X; Spence, Harlan/0000-0002-2526-2205; Reeves, Geoffrey/0000-0002-7985-8098 FU National Natural Science Foundation of China [41631071, 41422405, 41274169, 41274174, 41174125, 41131065, 41421063, 41231066, 41304134]; Chinese Academy of Sciences [KZCX2-EW-QN510, KZZD-EW-01-4]; CAS Key Research Program of Frontier Sciences [QYZDB-SSW-DQC015]; National Key Basic Research Special Foundation of China [2011CB811403]; Fundamental Research Funds for the Central Universities [WK2080000077] FX This work was supported by the National Natural Science Foundation of China grants 41631071, 41422405, 41274169, 41274174, 41174125, 41131065, 41421063, 41231066, and 41304134; the Chinese Academy of Sciences grants KZCX2-EW-QN510 and KZZD-EW-01-4; the CAS Key Research Program of Frontier Sciences grant QYZDB-SSW-DQC015; the National Key Basic Research Special Foundation of China grant 2011CB811403; and the Fundamental Research Funds for the Central Universities WK2080000077. We acknowledge J.H. King, N. Papatashvilli, and CDAWeb for the use of interplanetary parameters and magnetospheric indices, acknowledge the University of Iowa as the source for the EMFISIS data (this acknowledgment does not imply endorsement of the publication by the University of Iowa or its researchers), and acknowledge the THEMIS team for the use of SCM, FGM, ESA, SST, and EFI data. The interplanetary parameters and geomagnetic indices are obtained at the CDAWeb (http://cdaweb.gsfc.nasa.gov/cdaweb/istp_public/). The RBSP data are available at the websites http://emfisis.physics.uiowa.edu/Flight/ for EMFISIS, http://www.rbsp-ect.lanl.gov/data_pub/ for ECT, and http://www.space.umn.edu/rbspefw-data/ for EFW. The THEMIS data are available at the website http://themis.ssl.berkeley.edu/data/themis/. NR 90 TC 1 Z9 1 U1 1 U2 1 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 0094-8276 EI 1944-8007 J9 GEOPHYS RES LETT JI Geophys. Res. Lett. PD JAN PY 2017 VL 44 IS 1 BP 52 EP 61 DI 10.1002/2016GL071987 PG 10 WC Geosciences, Multidisciplinary SC Geology GA EK5GM UT WOS:000393954900007 ER PT J AU Jeong, S Cui, XG Blake, DR Miller, B Montzka, SA Andrews, A Guha, A Martien, P Bambha, RP LaFranchi, B Michelsen, HA Clements, CB Glaize, P Fischer, ML AF Jeong, Seongeun Cui, Xinguang Blake, Donald R. Miller, Ben Montzka, Stephen A. Andrews, Arlyn Guha, Abhinav Martien, Philip Bambha, Ray P. LaFranchi, Brian Michelsen, Hope A. Clements, Craig B. Glaize, Pierre Fischer, Marc L. TI Estimating methane emissions from biological and fossil-fuel sources in the San Francisco Bay Area SO GEOPHYSICAL RESEARCH LETTERS LA English DT Article DE methane; greenhouse gas; natural gas; emission inventory; atmospheric transport; inverse model ID LOS-ANGELES BASIN; CALIFORNIA; MODEL; GOSAT; CA AB We present the first sector-specific analysis of methane (CH4) emissions from the San Francisco Bay Area (SFBA) using CH4 and volatile organic compound (VOC) measurements from six sites during September - December 2015. We apply a hierarchical Bayesian inversion to separate the biological from fossil-fuel (natural gas and petroleum) sources using the measurements of CH4 and selected VOCs, a source-specific 1km CH4 emission model, and an atmospheric transport model. We estimate that SFBA CH4 emissions are 166-289GgCH(4)/yr (at 95% confidence), 1.3-2.3 times higher than a recent inventory with much of the underestimation from landfill. Including the VOCs, 8227% of total posterior median CH4 emissions are biological and 173% fossil fuel, where landfill and natural gas dominate the biological and fossil-fuel CH4 of prior emissions, respectively. C1 [Jeong, Seongeun; Cui, Xinguang; Fischer, Marc L.] Lawrence Berkeley Natl Lab, Energy Anal & Environm Impacts Div, Berkeley, CA 94720 USA. [Blake, Donald R.] Univ Calif Irvine, Dept Chem, Irvine, CA 92717 USA. [Miller, Ben; Montzka, Stephen A.; Andrews, Arlyn] NOAA, Earth Syst Res Lab, Boulder, CO USA. [Guha, Abhinav; Martien, Philip] Bay Area Air Qual Management Dist, San Francisco, CA USA. [Bambha, Ray P.; LaFranchi, Brian; Michelsen, Hope A.] Sandia Natl Labs, Livermore, CA USA. [Clements, Craig B.; Glaize, Pierre] San Jose State Univ, Dept Meteorol & Climate Sci, San Jose, CA 95192 USA. RP Jeong, S (reprint author), Lawrence Berkeley Natl Lab, Energy Anal & Environm Impacts Div, Berkeley, CA 94720 USA. EM sjeong@lbl.gov FU California Energy Commissions Public Interest Environmental Research program under U.S. Department of Energy [DE-AC02-05CH11231] FX Authors acknowledge BAAQMD staff in the Planning and Climate Protection Division for assistance with emissions inventory development and staff in the Meteorology, Measurements and Rules Division for assistance with air quality data collection and site access. The methane and ethane data used in the inversion, THD background data, and high-resolution prior emissions are in supplements, and the CALGEM prior emission distribution is available at http://calgem.lbl.gov/. This analysis was supported by the California Energy Commissions Public Interest Environmental Research program, with work at LBNL conducted under U.S. Department of Energy contract DE-AC02-05CH11231. NR 45 TC 2 Z9 2 U1 5 U2 5 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 0094-8276 EI 1944-8007 J9 GEOPHYS RES LETT JI Geophys. Res. Lett. PD JAN PY 2017 VL 44 IS 1 BP 486 EP 495 DI 10.1002/2016GL071794 PG 10 WC Geosciences, Multidisciplinary SC Geology GA EK5GM UT WOS:000393954900056 ER PT J AU Raz-Yaseef, N Torn, MS Wu, YX Billesbach, DP Liljedahl, AK Kneafsey, TJ Romanovsky, VE Cook, DR Wullschleger, SD AF Raz-Yaseef, Naama Torn, Margaret S. Wu, Yuxin Billesbach, Dave P. Liljedahl, Anna K. Kneafsey, Timothy J. Romanovsky, Vladimir E. Cook, David R. Wullschleger, Stan D. TI Large CO2 and CH4 emissions from polygonal tundra during spring thaw in northern Alaska SO GEOPHYSICAL RESEARCH LETTERS LA English DT Article DE Arctic; tundra; carbon fluxes; thaw; pulse; eddy covariance ID METHANE EMISSION; ARCTIC TUNDRA; PERMAFROST CARBON; ACTIVE LAYER; ECOSYSTEM; EXCHANGE; FLUXES; SEASON; SOILS; SNOW AB The few prethaw observations of tundra carbon fluxes suggest that there may be large spring releases, but little is known about the scale and underlying mechanisms of this phenomenon. To address these questions, we combined ecosystem eddy flux measurements from two towers near Barrow, Alaska, with mechanistic soil-core thawing experiment. During a 2week period prior to snowmelt in 2014, large fluxes were measured, reducing net summer uptake of CO2 by 46% and adding 6% to cumulative CH4 emissions. Emission pulses were linked to unique rain-on-snow events enhancing soil cracking. Controlled laboratory experiment revealed that as surface ice thaws, an immediate, large pulse of trapped gases is emitted. These results suggest that the Arctic CO2 and CH4 spring pulse is a delayed release of biogenic gas production from the previous fall and that the pulse can be large enough to offset a significant fraction of the moderate Arctic tundra carbon sink. C1 [Raz-Yaseef, Naama; Torn, Margaret S.; Wu, Yuxin; Kneafsey, Timothy J.] Lawrence Berkeley Natl Lab, Climate & Ecosyst Sci Div, Berkeley, CA 94720 USA. [Torn, Margaret S.] Univ Calif Berkeley, Energy & Resources Grp, Berkeley, CA 94720 USA. [Billesbach, Dave P.] Univ Nebraska, Dept Biol Syst Engn, Lincoln, NE USA. [Liljedahl, Anna K.] Univ Alaska Fairbanks, Water & Environm Res Ctr, Fairbanks, AK USA. [Romanovsky, Vladimir E.] Univ Alaska Fairbanks, Inst Geophys, Fairbanks, AK 99775 USA. [Cook, David R.] Argonne Natl Lab, Div Environm Sci, Lemont, IL USA. [Wullschleger, Stan D.] Oak Ridge Natl Lab, Div Environm Sci, POB 2008, Oak Ridge, TN 37831 USA. RP Raz-Yaseef, N (reprint author), Lawrence Berkeley Natl Lab, Climate & Ecosyst Sci Div, Berkeley, CA 94720 USA. EM nryaseef@lbl.gov RI Torn, Margaret/D-2305-2015; OI Kneafsey, Timothy/0000-0002-3926-8587; Raz Yaseef, Naama/0000-0002-7405-1607; Romanovsky, Vladimir/0000-0002-9515-2087 FU Office of Biological and Environmental Research in the DOE Office of Science; Arctic Landscape Conservation Cooperative, U.S. Fish and Wildlife Service [ALCC2012-07] FX The Next-Generation Ecosystem Experiments (NGEE Arctic) project and the Atmospheric Radiation Measurement Program are supported by the Office of Biological and Environmental Research in the DOE Office of Science. Snow depth and density were measured with the support of Arctic Landscape Conservation Cooperative, U.S. Fish and Wildlife Service project ALCC2012-07. NR 44 TC 1 Z9 1 U1 3 U2 3 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 0094-8276 EI 1944-8007 J9 GEOPHYS RES LETT JI Geophys. Res. Lett. PD JAN PY 2017 VL 44 IS 1 BP 504 EP 513 DI 10.1002/2016GL071220 PG 10 WC Geosciences, Multidisciplinary SC Geology GA EK5GM UT WOS:000393954900058 ER PT J AU Korber, B Hraber, P Wagh, K Hahn, BH AF Korber, Bette Hraber, Peter Wagh, Kshitij Hahn, Beatrice H. TI Polyvalent vaccine approaches to combat HIV-1 diversity SO IMMUNOLOGICAL REVIEWS LA English DT Review DE AIDS; antibodies; antigens; peptides; epitopes; B cells; vaccination; viral ID HUMAN-IMMUNODEFICIENCY-VIRUS; BROADLY NEUTRALIZING ANTIBODIES; T-CELL RESPONSES; RHESUS-MONKEYS; IMMUNE-RESPONSES; MOSAIC VACCINES; ANTIRETROVIRAL THERAPY; POTENT NEUTRALIZATION; ENVELOPE GLYCOPROTEIN; LYMPHOCYTE RESPONSES AB A key unresolved challenge for developing an effective HIV-1 vaccine is the discovery of strategies to elicit immune responses that are able to cross-protect against a significant fraction of the diverse viruses that are circulating worldwide. Here, we summarize some of the immunological implications of HIV-1 diversity, and outline the rationale behind several polyvalent vaccine design strategies that are currently under evaluation. Vaccine-elicited T-cell responses, which contribute to the control of HIV-1 in natural infections, are currently being considered in both prevention and treatment settings. Approaches now in preclinical and human trials include full proteins in novel vectors, concatenated conserved protein regions, and polyvalent strategies that improve coverage of epitope diversity and enhance the cross-reactivity of responses. While many barriers to vaccine induction of broadly neutralizing antibody (bNAb) responses remain, epitope diversification has emerged as both a challenge and an opportunity. Recent longitudinal studies have traced the emergence of bNAbs in HIV-1 infection, inspiring novel approaches to recapitulate and accelerate the events that give rise to potent bNAb in vivo. In this review, we have selected two such lineage-based design strategies to illustrate how such in-depth analysis can offer conceptual improvements that may bring us closer to an effective vaccine. C1 [Korber, Bette; Hraber, Peter; Wagh, Kshitij] Los Alamos Natl Lab, Theoret Biol & Biophys, T6,MS-K710, Los Alamos, NM 87544 USA. [Korber, Bette] New Mexico Consortium, Los Alamos, NM USA. [Hahn, Beatrice H.] Univ Penn, Dept Med, Philadelphia, PA 19104 USA. [Hahn, Beatrice H.] Univ Penn, Dept Microbiol, Philadelphia, PA 19104 USA. RP Korber, B (reprint author), Los Alamos Natl Lab, Theoret Biol & Biophys, T6,MS-K710, Los Alamos, NM 87544 USA. EM btk@lanl.gov OI Hraber, Peter/0000-0002-2920-4897 FU NIH, NIAID, Division of AIDS, Duke Center for HIV/AIDS Vaccine Immunology-Immunogen Discovery (CHAVI-ID) [UM-1-AI100645] FX NIH, NIAID, Division of AIDS, Duke Center for HIV/AIDS Vaccine Immunology-Immunogen Discovery (CHAVI-ID), Grant/Award Number: UM-1-AI100645. NR 90 TC 1 Z9 1 U1 1 U2 1 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0105-2896 EI 1600-065X J9 IMMUNOL REV JI Immunol. Rev. PD JAN PY 2017 VL 275 IS 1 BP 230 EP 244 DI 10.1111/imr.12516 PG 15 WC Immunology SC Immunology GA EK5LX UT WOS:000393969000016 PM 28133800 ER PT J AU Schleife, A Zhang, X Li, Q Erhart, P Aberg, D AF Schleife, Andre Zhang, Xiao Li, Qi Erhart, Paul Aberg, Daniel TI Excitons in scintillator materials: Optical properties and electron-energy loss spectra of NaI, LaBr3, BaI2, and SrI2 SO JOURNAL OF MATERIALS RESEARCH LA English DT Article ID AUGMENTED-WAVE METHOD; NON-PROPORTIONALITY; BAND-STRUCTURES; DENSITY; NONPROPORTIONALITY; LUMINESCENCE; ABSORPTION; DEPENDENCE; RESOLUTION; SEARCH AB Materials for scintillator radiation detectors need to fulfill a diverse set of requirements such as radiation hardness and highly specific response to incoming radiation, rendering them a target of current materials design efforts. Even though they are amenable to cutting-edge theoretical spectroscopy techniques, surprisingly many fundamental properties of scintillator materials are still unknown or not well explored. In this work, we use first-principles approaches to thoroughly study the optical properties of four scintillator materials: NaI, LaBr3, BaI2, and SrI2. By solving the Bethe-Salpeter equation for the optical polarization function we study the influence of excitonic effects on dielectric and electron-energy loss functions. This work sheds light into fundamental optical properties of these four scintillator materials and lays the ground-work for future work that is geared toward accurate modeling and computational materials design of advanced radiation detectors with unprecedented energy resolution. C1 [Schleife, Andre] Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA. [Zhang, Xiao] Univ Illinois, Dept Mech Sci & Engn, Urbana, IL 61801 USA. [Li, Qi] IBM TJ Watson Res Ctr, Div Phys Sci, Yorktown Hts, NY 10598 USA. [Li, Qi] Univ Illinois, Dept Comp Sci, Urbana, IL 61801 USA. [Erhart, Paul] Chalmers, Dept Appl Phys, SE-41296 Gothenburg, Sweden. [Aberg, Daniel] Lawrence Livermore Natl Lab, Condensed Matter & Mat Div, Livermore, CA 94550 USA. RP Schleife, A (reprint author), Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA.; Aberg, D (reprint author), Lawrence Livermore Natl Lab, Condensed Matter & Mat Div, Livermore, CA 94550 USA. EM schleife@illinois.edu; aberg2@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; National Nuclear Security Administration Office of Nonproliferation Research and Development [NA-22]; National Science Foundation [OCI-0725070, ACI-1238993]; state of Illinois FX We acknowledge fruitful discussions with B. Sadigh and R. T. Williams. Part of this work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 with support from the National Nuclear Security Administration Office of Nonproliferation Research and Development (NA-22). This research is part of the Blue Waters sustained-petascale computing project, which is supported by the National Science Foundation (awards OCI-0725070 and ACI-1238993) and the state of Illinois. Blue Waters is a joint effort of the University of Illinois at Urbana-Champaign and its National Center for Supercomputing Applications. NR 65 TC 0 Z9 0 U1 5 U2 5 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0884-2914 EI 2044-5326 J9 J MATER RES JI J. Mater. Res. PD JAN PY 2017 VL 32 IS 1 BP 56 EP 63 DI 10.1557/jmr.2016.395 PG 8 WC Materials Science, Multidisciplinary SC Materials Science GA EK4DW UT WOS:000393878300006 ER PT J AU Khafizov, M Chauhan, V Wang, Y Riyad, F Hang, N Hurley, DH AF Khafizov, M. Chauhan, V. Wang, Y. Riyad, F. Hang, N. Hurley, D. H. TI Investigation of thermal transport in composites and ion beam irradiated materials for nuclear energy applications SO JOURNAL OF MATERIALS RESEARCH LA English DT Review ID TIME-DOMAIN THERMOREFLECTANCE; SIC-MATRIX COMPOSITES; URANIUM-DIOXIDE; FUEL PERFORMANCE; MOLECULAR-DYNAMICS; CONDUCTIVITY MODEL; RADIATION-DAMAGE; GRAIN-BOUNDARIES; FISSION-GAS; THIN-FILMS AB Thermal transport in materials used for energy applications is a physical process directly tied to performance and reliability. As a result, a great deal of effort has been devoted to understanding thermal transport in materials whose ability to conduct heat is critical. Here, our objective is to discuss the utility of laser-based thermoreflectance (TR) approaches that provide microscale measurement of thermal transport. We provide several examples that implement the TR technique to investigate thermal transport in materials used in nuclear energy applications. First, we discuss utility of this technique to measure thermal conductivity in ion irradiated ceramic materials during investigations where the primary objective is to understand the impact of radiation induced crystalline structure defects on thermal transport. We also present the capability of TR approach to resolve thermal conductivity of each layer in tristructural isotropic fuel, silicon carbide fiber composites, and 2nd phase precipitates in uranium silicide. Finally, the ability to measure interface thermal resistance between adjacent layers in composites is demonstrated. C1 [Khafizov, M.; Chauhan, V.; Wang, Y.; Riyad, F.; Hang, N.] Ohio State Univ, Dept Mech & Aerosp Engn, Columbus, OH 43210 USA. [Hurley, D. H.] Idaho Natl Lab, Dept Mat Sci & Engn, Idaho Falls, ID 83415 USA. RP Khafizov, M (reprint author), Ohio State Univ, Dept Mech & Aerosp Engn, Columbus, OH 43210 USA. EM khafizov.1@osu.edu RI Khafizov, Marat/B-3744-2012 OI Khafizov, Marat/0000-0001-8171-3528 NR 88 TC 0 Z9 0 U1 2 U2 2 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0884-2914 EI 2044-5326 J9 J MATER RES JI J. Mater. Res. PD JAN PY 2017 VL 32 IS 1 BP 204 EP 216 DI 10.1557/jmr.2016.421 PG 13 WC Materials Science, Multidisciplinary SC Materials Science GA EK4DW UT WOS:000393878300017 ER PT J AU Tuttle, BR Held, NJ Lam, LH Zhang, YY Pantelides, ST AF Tuttle, Blair R. Held, Nathan J. Lam, Lai Hin Zhang, Yu-Yang Pantelides, Sokrates T. TI Properties of Hydrogenated Nanoporous SiC: An Ab Initio Study SO JOURNAL OF NANOMATERIALS LA English DT Article ID SILICON-CARBIDE MEMBRANES; AUGMENTED-WAVE METHOD; THIN-FILMS AB Nanoporous silicon carbide is part of the important organosilicate class of low dielectric constant alloys. We report first- principles microscopic calculations of the properties of crystalline nanoporous SiCH systems. Properties examined include the density, pore size, dielectric constant, and strain moduli. We examined the relationship between the various properties and the amount of hydrogen in the material. In addition, the bonding topology is examined. The present results are compared with a variety of experiments. C1 [Tuttle, Blair R.; Held, Nathan J.; Lam, Lai Hin] Penn State Behrend, Dept Phys, Erie, PA 16563 USA. [Tuttle, Blair R.; Zhang, Yu-Yang; Pantelides, Sokrates T.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA. [Pantelides, Sokrates T.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Tuttle, BR (reprint author), Penn State Behrend, Dept Phys, Erie, PA 16563 USA.; Tuttle, BR (reprint author), Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA. EM brt10@psu.edu OI Zhang, Yu-Yang/0000-0002-9548-0021 FU NSF at Vanderbilt University [ECCS-1508898, RUI-DMR 1506403] FX This research was funded by NSF Grant RUI-DMR 1506403 (Blair R. Tuttle, Nathan J. Held, Lai Hin Lam) and by NSF Grant ECCS-1508898 at Vanderbilt University. In addition, Lai Hin Lam thanks the Vanderbilt Physics REU 2016 programfor integrating him in the REU program during his stay at Vanderbilt. This research was conducted using Advanced CyberInfrastructure computational resources provided by The Institute for CyberScience at The Pennsylvania State University (https://ics.psu.edu/). The authors would like to thank Dr. Steve Valone for his support during this project. NR 24 TC 0 Z9 0 U1 2 U2 2 PU HINDAWI LTD PI LONDON PA ADAM HOUSE, 3RD FLR, 1 FITZROY SQ, LONDON, WIT 5HE, ENGLAND SN 1687-4110 EI 1687-4129 J9 J NANOMATER JI J. Nanomater. PY 2017 AR 4705734 DI 10.1155/2017/4705734 PG 6 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA EK6LU UT WOS:000394036900001 ER PT J AU Kozyreva, A Gilmer, M Hirschi, R Frohlich, C Blinnikov, S Wollaeger, RT Noebauer, UM van Rossum, DR Heger, A Even, WP Waldman, R Tolstov, A Chatzopoulos, E Sorokina, E AF Kozyreva, Alexandra Gilmer, Matthew Hirschi, Raphael Frohlich, Carla Blinnikov, Sergey Wollaeger, Ryan T. Noebauer, Ulrich M. van Rossum, Daniel R. Heger, Alexander Even, Wesley P. Waldman, Roni Tolstov, Alexey Chatzopoulos, Emmanouil Sorokina, Elena TI Fast evolving pair-instability supernova models: evolution, explosion, light curves SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE radiative transfer; stars: evolution; stars: massive; supernovae: general; supernovae: individual: PTF12dam ID CARLO RADIATION-HYDRODYNAMICS; POPULATION-III STARS; NEUTRINO ENERGY-LOSS; EQUATION-OF-STATE; MASS-LOSS RATES; M-CIRCLE-DOT; SUPERLUMINOUS SUPERNOVAE; IA SUPERNOVA; LUMINOUS SUPERNOVAE; STELLAR PARAMETERS AB With an increasing number of superluminous supernovae (SLSNe) discovered, the question of their origin remains open and causes heated debates in the supernova community. Currently, there are three proposed mechanisms for SLSNe: (1) pair-instability supernovae (PISNe), (2) magnetar-driven supernovae and (3) models in which the supernova ejecta interacts with a circumstellar material ejected before the explosion. Based on current observations of SLSNe, the PISN origin has been disfavoured for a number of reasons. Many PISN models provide overly broad light curves and too reddened spectra, because of massive ejecta and a high amount of nickel. In the current study, we re-examine PISN properties using progenitor models computed with the GENEC code. We calculate supernova explosions with FLASH and light-curve evolution with the radiation hydrodynamics code STELLA. We find that high-mass models (200 and 250 M-circle dot) at relatively high metallicity (Z = 0.001) do not retain hydrogen in the outer layers and produce relatively fast evolving PISNe Type I and might be suitable to explain some SLSNe. We also investigate uncertainties in light-curve modelling due to codes, opacities, the nickel-bubble effect and progenitor structure and composition. C1 [Kozyreva, Alexandra] Tel Aviv Univ, Raymond & Beverly Sackler Sch Phys & Astron, IL-69978 Tel Aviv, Israel. [Kozyreva, Alexandra; Hirschi, Raphael] Keele Univ, Astrophys Grp, Keele ST5 5BG, Staffs, England. [Gilmer, Matthew; Frohlich, Carla] North Carolina State Univ, Dept Phys, Raleigh, NC 27695 USA. [Hirschi, Raphael; Blinnikov, Sergey; Tolstov, Alexey; Sorokina, Elena] Univ Tokyo, Tokyo Inst Adv Study, Kavli Inst Phys & Math Universe WPI, 5-1-5 Kashiwanoha, Kashiwa, Chiba 2778583, Japan. [Blinnikov, Sergey; Sorokina, Elena] ITEP Kurchatov Inst, Moscow 117218, Russia. [Blinnikov, Sergey] VNIIA, Moscow 127055, Russia. [Wollaeger, Ryan T.; Even, Wesley P.] Los Alamos Natl Lab, Ctr Theoret Astrophys CCS 2, Los Alamos, NM 87544 USA. [Noebauer, Ulrich M.] Max Planck Inst Astrophys, Karl Schwarzschild Str 1, D-85748 Garching, Germany. [van Rossum, Daniel R.] Univ Chicago, Flash Ctr Computat Sci, Chicago, IL 60637 USA. [Heger, Alexander] Monash Univ, Sch Phys & Astron, Monash Ctr Astrophys, Clayton, Vic 3800, Australia. [Heger, Alexander] Shanghai Jiao Tong Univ, Dept Phys & Astron, Ctr Nucl Astrophys, Shanghai 200240, Peoples R China. [Heger, Alexander] Univ Minnesota, Sch Phys & Astron, Minneapolis, MN 55455 USA. [Waldman, Roni] Hebrew Univ Jerusalem, Racah Inst Phys, IL-91904 Jerusalem, Israel. [Chatzopoulos, Emmanouil] Louisiana State Univ, Dept Phys & Astron, Baton Rouge, LA 70803 USA. [Sorokina, Elena] Moscow MV Lomonosov State Univ, Sternberg Astron Inst, Moscow 119991, Russia. RP Kozyreva, A (reprint author), Tel Aviv Univ, Raymond & Beverly Sackler Sch Phys & Astron, IL-69978 Tel Aviv, Israel. EM a.kozyreva@keele.ac.uk OI Even, Wesley/0000-0002-5412-3618 FU BIS National E-Infrastructure capital grant [ST/K000373/1]; STFC DiRAC Operations grant [ST/K0003259/1]; EU-FP7-ERC-St Grant [306901]; Department of Energy through an Early Career Award (DOE grant) [SC0010263]; Russian Science Foundation [14-12-00203]; National Nuclear Security Administration of the US Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396]; German Research Foundation (DFG) [TRR 33]; University of Chicago by the National Science Foundation [AST-0909132, PHY-0822648, PHY-1430152]; ARC [FT120100363]; World Premier International Research Center Initiative (WPI Initiative, MEXT, Japan) FX The STELLA simulations were particularly carried out on the DIRAC Complexity system, operated by the University of Leicester IT Services, which forms part of the STFC DiRAC HPC Facility (www.dirac.ac.uk). This equipment is funded by BIS National E-Infrastructure capital grant ST/K000373/1 and STFC DiRAC Operations grant ST/K0003259/1. DiRAC is part of the National E-Infrastructure. AK and RH acknowledge support from EU-FP7-ERC-2012-St Grant 306901. MG and CF acknowledge support from the Department of Energy through an Early Career Award (DOE grant nno. SC0010263). The work of SB on development of the STELLA code is supported by a grant from the Russian Science Foundation (project number 14-12-00203). Work at LANL (WPE, RTW) was done under the auspices of the National Nuclear Security Administration of the US Department of Energy at Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396. All LANL calculations were performed on Institutional Computing resources. UMN is supported by the Transregional Collaborative Research Centre TRR 33 'The Dark Universe' of the German Research Foundation (DFG). DRvR is supported in part at the University of Chicago by the National Science Foundation under grants AST-0909132, PHY-0822648 (JINA, Joint Institute for Nuclear Astrophysics) and PHY-1430152 (JINA-CEE, Joint Institute for Nuclear Astrophysics). AH is supported by an ARC Future Fellowship (FT120100363). AT is supported by the World Premier International Research Center Initiative (WPI Initiative, MEXT, Japan). EC is supported by Enrico Fermi Fellow. AK is grateful to Andrea Cristini for proofreading the manuscript, Stuart Sim, Markus Kromer, Stefan Taubenberger, Claes Fransson, Daniel Whalen, Luc Dessart and Daniel Kasen for fruitful discussions and useful suggestions. NR 112 TC 1 Z9 1 U1 1 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD JAN PY 2017 VL 464 IS 3 BP 2854 EP 2865 DI 10.1093/mnras/stw2562 PG 12 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EK0WK UT WOS:000393647600028 ER PT J AU Beutler, F Seo, HJ Ross, AJ McDonald, P Saito, S Bolton, AS Brownstein, JR Chuang, CH Cuesta, AJ Eisenstein, DJ Font-Ribera, A Grieb, JN Hand, N Kitaura, FS Modi, C Nichol, RC Percival, WJ Prada, F Rodriguez-Torres, S Roe, NA Ross, NP Salazar-Albornoz, S Sanchez, AG Schneider, DP Slosar, A Tinker, J Tojeiro, R Vargas-Magana, M Vazquez, JA AF Beutler, Florian Seo, Hee-Jong Ross, Ashley J. McDonald, Patrick Saito, Shun Bolton, Adam S. Brownstein, Joel R. Chuang, Chia-Hsun Cuesta, Antonio J. Eisenstein, Daniel J. Font-Ribera, Andreu Grieb, Jan Niklas Hand, Nick Kitaura, Francisco-Shu Modi, Chirag Nichol, Robert C. Percival, Will J. Prada, Francisco Rodriguez-Torres, Sergio Roe, Natalie A. Ross, Nicholas P. Salazar-Albornoz, Salvador Sanchez, Ariel G. Schneider, Donald P. Slosar, Anze Tinker, Jeremy Tojeiro, Rita Vargas-Magana, Mariana Vazquez, Jose A. TI The clustering of galaxies in the completed SDSS-III Baryon Oscillation Spectroscopic Survey: baryon acoustic oscillations in the Fourier space SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE gravitation; surveys; cosmological parameters; cosmology: observations; dark energy; large-scale structure of Universe ID DIGITAL SKY SURVEY; POWER-SPECTRUM ANALYSIS; PROBING DARK ENERGY; FINAL DATA RELEASE; REDSHIFT SURVEYS; CENT DISTANCE; CMASS GALAXIES; SCALE; RECONSTRUCTION; UNIVERSE AB We analyse the baryon acoustic oscillation (BAO) signal of the final Baryon Oscillation Spectroscopic Survey (BOSS) data release (DR12). Our analysis is performed in the Fourier space, using the power spectrum monopole and quadrupole. The data set includes 1198 006 galaxies over the redshift range 0.2 < z < 0.75. We divide this data set into three (overlapping) redshift bins with the effective redshifts z(eff) = 0.38, 0.51 and 0.61. We demonstrate the reliability of our analysis pipeline using N-body simulations as well as similar to 1000 MultiDark-Patchy mock catalogues that mimic the BOSS-DR12 target selection. We apply density field reconstruction to enhance the BAO signal-to-noise ratio. By including the power spectrum quadrupole we can separate the line of sight and angular modes, which allows us to constrain the angular diameter distance D-A(z) and the Hubble parameter H(z) separately. We obtain two independent 1.6 and 1.5 per cent constraints on D-A(z) and 2.9 and 2.3 per cent constraints on H(z) for the low (z(eff) = 0.38) and high (z(eff) = 0.61) redshift bin, respectively. We obtain two independent 1 and 0.9 per cent constraints on the angular averaged distance D-V(z), when ignoring the Alcock-Paczynski effect. The detection significance of the BAO signal is of the order of 8 sigma (post-reconstruction) for each of the three redshift bins. Our results are in good agreement with the Planck prediction within Lambda cold dark matter. This paper is part of a set that analyses the final galaxy clustering data set from BOSS. The measurements and likelihoods presented here are combined with others in Alam et al. to produce the final cosmological constraints from BOSS. C1 [Beutler, Florian; Nichol, Robert C.; Percival, Will J.] Univ Portsmouth, Inst Cosmol & Gravitat, Dennis Sciama Bldg, Portsmouth PO1 3FX, Hants, England. [Beutler, Florian; McDonald, Patrick; Font-Ribera, Andreu; Roe, Natalie A.] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Seo, Hee-Jong] Ohio Univ, Dept Phys & Astron, Clippinger Labs 251B, Athens, OH 45701 USA. [Ross, Ashley J.] Ohio State Univ, Dept Phys, 140 West 18th Ave, Columbus, OH 43210 USA. [Saito, Shun; Font-Ribera, Andreu] Univ Tokyo, Inst Adv Study, Kavli Inst Phys & Math Universe WPI, Kashiwa, Chiba 2778583, Japan. [Saito, Shun] Max Planck Inst Astrophys, Karl Schwarzschild Str 1, D-85740 Garching, Germany. [Bolton, Adam S.; Brownstein, Joel R.] Univ Utah, Dept Phys & Astron, 115 South 1400 East, Salt Lake City, UT 84112 USA. [Bolton, Adam S.] NOAA, 950 N Cherry Ave, Tucson, AZ 85719 USA. [Chuang, Chia-Hsun; Prada, Francisco; Rodriguez-Torres, Sergio] Univ Autonoma Madrid, Inst Fis Teor, UAM, CSIC, E-28049 Madrid, Spain. [Chuang, Chia-Hsun; Kitaura, Francisco-Shu] Leibniz Inst Astrophys Potsdam AIP, Sternwarte 16, D-14482 Potsdam, Germany. [Cuesta, Antonio J.] Univ Barcelona IEEC UB, Inst Ciencies Cosmos ICCUB, Marti & Franques 1, E-08028 Barcelona, Spain. [Eisenstein, Daniel J.] Harvard Smithsonian Ctr Astrophys, 60 Garden St, Cambridge, MA 02138 USA. [Grieb, Jan Niklas; Salazar-Albornoz, Salvador] Ludwig Maximilians Univ Munchen, Univ Sternwarte Munchen, Scheinerstr 1, D-81679 Munich, Germany. [Grieb, Jan Niklas; Salazar-Albornoz, Salvador; Sanchez, Ariel G.] Max Planck Inst Extraterr Phys, Postfach 1312,Giessenbachstr, D-85741 Garching, Germany. [Hand, Nick] Univ Calif Berkeley, Dept Astron, 601 Campbell Hall, Berkeley, CA 94720 USA. [Modi, Chirag] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Prada, Francisco; Rodriguez-Torres, Sergio] CSIC, Campus Int Excellence UAM, E-28049 Madrid, Spain. [Prada, Francisco] CSIC, Inst Astrofis Andalucia, E-18080 Granada, Spain. [Ross, Nicholas P.] Univ Edinburgh, Royal Observ, Inst Astron, Edinburgh EH9 3HJ, Midlothian, Scotland. [Schneider, Donald P.] Penn State Univ, Dept Astron & Astrophys, 525 Davey Lab, University Pk, PA 16802 USA. [Schneider, Donald P.] Penn State Univ, Inst Gravitat & Cosmos, University Pk, PA 16802 USA. [Slosar, Anze; Vazquez, Jose A.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Tinker, Jeremy] NYU, Dept Phys, Ctr Cosmol & Particle Phys, 4 Washington Pl, New York, NY 10003 USA. [Tojeiro, Rita] Univ St Andrews, Sch Phys & Astron, St Andrews KY16 9SS, Fife, Scotland. [Vargas-Magana, Mariana] Univ Nacl Autonoma Mexico, Inst Fis, Apdo Postal 20-364, Mexico City 04510, DF, Mexico. RP Beutler, F (reprint author), Univ Portsmouth, Inst Cosmol & Gravitat, Dennis Sciama Bldg, Portsmouth PO1 3FX, Hants, England.; Beutler, F (reprint author), Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM florian.beutler@port.ac.uk FU UK Space Agency [ST/N00180X/1]; Alfred P. Sloan Foundation; National Science Foundation; US Department of Energy Office of Science; University of Arizona; Brazilian Participation Group; Brookhaven National Laboratory; Carnegie Mellon University; University of Florida; French Participation Group; German Participation Group; Harvard University; Instituto de Astrofisica de Canarias; Michigan State/Notre Dame/JINA Participation Group; Johns Hopkins University; Lawrence Berkeley National Laboratory; Max Planck Institute for Astrophysics; Max Planck Institute for Extraterrestrial Physics; New Mexico State University; New York University; Ohio State University; Pennsylvania State University; University of Portsmouth; Princeton University; Spanish Participation Group; University of Tokyo; University of Utah; Vanderbilt University; University of Virginia; University of Washington; Yale University; Office of Science of the US Department of Energy [DE-AC02-05CH11231]; US Department of Energy, Office of Science, Office of High Energy Physics [DE-SC0014329]; Spanish MICINNs Consolider-Ingenio Programme [MultiDark CSD2009-00064]; MINECO Centro de Excelencia Severo Ochoa Programme [SEV-2012-0249, AYA2014-60641-C2-1-P] FX FB acknowledges support from the UK Space Agency through grant ST/N00180X/1.; Funding for SDSS-III has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Science Foundation and the US Department of Energy Office of Science. The SDSS-III web site is http://www.sdss3.org/.; SDSS-III is managed by the Astrophysical Research Consortium for the Participating Institutions of the SDSS-III Collaboration including the University of Arizona, the Brazilian Participation Group, Brookhaven National Laboratory, Carnegie Mellon University, University of Florida, the French Participation Group, the German Participation Group, Harvard University, the Instituto de Astrofisica de Canarias, the Michigan State/Notre Dame/JINA Participation Group, Johns Hopkins University, Lawrence Berkeley National Laboratory, Max Planck Institute for Astrophysics, Max Planck Institute for Extraterrestrial Physics, New Mexico State University, New York University, Ohio State University, Pennsylvania State University, University of Portsmouth, Princeton University, the Spanish Participation Group, University of Tokyo, University of Utah, Vanderbilt University, University of Virginia, University of Washington and Yale University.; This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. NR 96 TC 0 Z9 0 U1 1 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD JAN PY 2017 VL 464 IS 3 BP 3409 EP 3430 DI 10.1093/mnras/stw2373 PG 22 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EK0WK UT WOS:000393647600069 ER PT J AU Adebali, O Zhulin, IB AF Adebali, Ogun Zhulin, Igor B. TI Aquerium: A web application for comparative exploration of domain-based protein occurrences on the taxonomically clustered genome tree SO PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS LA English DT Article DE protein; domain architecture; genomic occurrence; taxonomy tree; phylogenetic profile; genomic visualization ID PHYLOGENETIC PROFILES; HOMOLOGY SEARCH; VISUALIZATION; EVOLUTION; DATABASE; RECONSTRUCTION; ARCHITECTURE; SEQUENCES; SERVER AB Gene duplication and loss are major driving forces in evolution. While many important genomic resources provide information on gene presence, there is a lack of tools giving equal importance to presence and absence information as well as web platforms enabling easy visual comparison of multiple domain-based protein occurrences at once. Here, we present Aquerium, a platform for visualizing genomic presence and absence of biomolecules with a focus on protein domain architectures. The web server offers advanced domain organization querying against the database of pre-computed domains for approximate to 26,000 organisms and it can be utilized for identification of evolutionary events, such as fusion, disassociation, duplication, and shuffling of protein domains. The tool also allows alternative inputs of custom entries or BLASTP results for visualization. Aquerium will be a useful tool for biologists who perform comparative genomic and evolutionary analyses. The web server is freely accessible at . Proteins 2016; 85:72-77. (c) 2016 Wiley Periodicals, Inc. C1 [Adebali, Ogun; Zhulin, Igor B.] Univ Tennessee, UT ORNL Grad Sch Genome Sci & Technol, Knoxville, TN 37996 USA. [Adebali, Ogun; Zhulin, Igor B.] Univ Tennessee, Dept Microbiol, Knoxville, TN 37996 USA. [Adebali, Ogun; Zhulin, Igor B.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37961 USA. [Adebali, Ogun] Univ North Carolina Chapel Hill, Dept Biochem & Biophys, Chapel Hill, NC 27599 USA. RP Adebali, O (reprint author), 1414 Cumberland Ave F437, Knoxville, TN 37996 USA. EM oadebali@vols.utk.edu OI Adebali, Ogun/0000-0001-9213-4070 FU National Institutes of Health [GM072285, DE024463] FX Grant sponsor: National Institutes of Health; Grant numbers: GM072285 and DE024463 (to I.B.Z). 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 0887-3585 EI 1097-0134 J9 PROTEINS JI Proteins PD JAN PY 2017 VL 85 IS 1 BP 72 EP 77 DI 10.1002/prot.25199 PG 6 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA EK1IH UT WOS:000393678500009 PM 27802571 ER PT J AU Skaggs, MN Hargather, MJ Cooper, MA AF Skaggs, M. N. Hargather, M. J. Cooper, M. A. TI Characterizing pyrotechnic igniter output with high-speed schlieren imaging SO SHOCK WAVES LA English DT Article DE Shock waves; Schlieren; High-speed imaging; Pyrotechnic ID COMBUSTION; PROPAGATION; THERMITES; CHARGES; SIZE AB Small-scale pyrotechnic igniter output has been characterized using a high-speed schlieren imaging system for observing critical features of the post-combustion flow. The diagnostic, with laser illumination, was successfully applied towards the quantitative characterization of the output from and pyrotechnic igniters. The high-speed image sequences showed shock motion, burned gas expansion, and particle motion. A statistical-based analysis methodology for tracking the full-field shock motion enabled straightforward comparisons across the experimental parameters of pyrotechnic material and initial density. This characterization of the mechanical energy of the shock front within the post-combustion environment is a necessary addition to the large body of literature focused on pyrotechnic combustion behavior within the powder bed. Ultimately, understanding the role that the combustion behavior has on the resulting multiphase environment is required for tailored igniter development and comparative performance assessments. C1 [Skaggs, M. N.; Cooper, M. A.] Sandia Natl Labs, Explos Technol Grp, POB 5800, Albuquerque, NM 87185 USA. [Hargather, M. J.] New Mexico Inst Technol, Shock & Gas Dynam Lab, 120 Weir Hall, Socorro, NM 87801 USA. RP Skaggs, MN (reprint author), Sandia Natl Labs, Explos Technol Grp, POB 5800, Albuquerque, NM 87185 USA. EM mnskagg@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors are especially grateful to Ian Kohl and Michael Oliver for their guidance and assistance in conducting these experiments. The significant contributions of Alex Tappan, Jill Miller, Duane Richardson, Cody Love, Adam Sapp, Ryan Marinis, and Wayne Trott to different aspects of the experiments are also gratefully acknowledged. The authors appreciate the many helpful discussions with Bill Erikson. 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. Unlimited release, SAND2014-4641J. NR 39 TC 0 Z9 0 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0938-1287 EI 1432-2153 J9 SHOCK WAVES JI Shock Waves PD JAN PY 2017 VL 27 IS 1 BP 15 EP 25 DI 10.1007/s00193-016-0640-5 PG 11 WC Mechanics SC Mechanics GA EK0SV UT WOS:000393638300002 ER PT J AU Gebraad, P Thomas, JJ Ning, A Fleming, P Dykes, K AF Gebraad, Pieter Thomas, Jared J. Ning, Andrew Fleming, Paul Dykes, Katherine TI Maximization of the annual energy production of wind power plants by optimization of layout and yaw-based wake control SO WIND ENERGY LA English DT Article DE wind plant optimization; wind turbine control; wind turbine wakes; wind plant systems engineering ID DESIGN AB This paper presents a wind plant modeling and optimization tool that enables the maximization of wind plant annual energy production (AEP) using yaw-based wake steering control and layout changes. The tool is an extension of a wake engineering model describing the steady-state effects of yaw on wake velocity profiles and power productions of wind turbines in a wind plant. To make predictions of a wind plant's AEP, necessary extensions of the original wake model include coupling it with a detailed rotor model and a control policy for turbine blade pitch and rotor speed. This enables the prediction of power production with wake effects throughout a range of wind speeds. We use the tool to perform an example optimization study on a wind plant based on the Princess Amalia Wind Park. In this case study, combined optimization of layout and wake steering control increases AEP by 5%. The power gains from wake steering control are highest for region 1.5 inflow wind speeds, and they continue to be present to some extent for the above-rated inflow wind speeds. The results show that layout optimization and wake steering are complementary because significant AEP improvements can be achieved with wake steering in a wind plant layout that is already optimized to reduce wake losses. Copyright (C) 2016 John Wiley & Sons, Ltd. C1 [Gebraad, Pieter; Fleming, Paul; Dykes, Katherine] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Thomas, Jared J.; Ning, Andrew] Brigham Young Univ, Provo, UT 84602 USA. RP Dykes, K (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM katherine.dykes@nrel.gov OI Ning, Andrew/0000-0003-2190-823X FU US Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory; DOE Office of Energy Efficiency and Renewable Energy and Wind and Water Power Technologies Office FX This work was supported by the US Department of Energy under contract no. DE-AC36-08GO28308 with the National Renewable Energy Laboratory. Funding for the work was provided by the DOE Office of Energy Efficiency and Renewable Energy and Wind and Water Power Technologies Office. NR 24 TC 0 Z9 0 U1 5 U2 5 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1095-4244 EI 1099-1824 J9 WIND ENERGY JI Wind Energy PD JAN PY 2017 VL 20 IS 1 BP 97 EP 107 DI 10.1002/we.1993 PG 11 WC Energy & Fuels; Engineering, Mechanical SC Energy & Fuels; Engineering GA EK1BW UT WOS:000393661800007 ER PT J AU Richards, PW Griffith, DT Hodges, DH AF Richards, Phillip W. Griffith, D. Todd Hodges, Dewey H. TI Aeroelastic design of large wind turbine blades considering damage tolerance SO WIND ENERGY LA English DT Article DE damage tolerance; wind energy; aeroelasticity; structural dynamics; structural design AB Modern offshore turbine blades can be designed for high fatigue life and damage tolerance to avoid excessive maintenance and therefore significantly reduce the overall cost of offshore wind power. An aeroelastic design strategy for large wind turbine blades is presented and demonstrated for a 100 m blade. High fidelity analysis techniques like 3D finite element modeling are used alongside beam models of wind turbine blades to characterize the resulting designs in terms of their aeroelastic performance as well as their ability to resist damage growth. This study considers a common damage type for wind turbine blades, the bond line failure, and explores the damage tolerance of the designs to gain insight into how to improve bond line failure through aeroelastic design. Flat-back airfoils are also explored to improve the damage tolerance performance of trailing-edge bond line failures. Copyright (C) 2016 John Wiley & Sons, Ltd. C1 [Richards, Phillip W.; Hodges, Dewey H.] Georgia Inst Technol, Daniel Guggenheim Sch Aerosp Engn, Atlanta, GA 30332 USA. [Griffith, D. Todd] Sandia Natl Labs, Albuquerque, NM 87123 USA. RP Richards, PW (reprint author), SDI Engn Inc, Kirkland, WA 98033 USA. EM prichards@sdi-eng.com NR 27 TC 0 Z9 0 U1 4 U2 4 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1095-4244 EI 1099-1824 J9 WIND ENERGY JI Wind Energy PD JAN PY 2017 VL 20 IS 1 BP 159 EP 170 DI 10.1002/we.1997 PG 12 WC Energy & Fuels; Engineering, Mechanical SC Energy & Fuels; Engineering GA EK1BW UT WOS:000393661800011 ER PT J AU Poole, ZL Ohodnicki, PR Yan, AD Lin, YK Chen, KP AF Poole, Zsolt L. Ohodnicki, Paul R. Yan, Aidong Lin, Yuankun Chen, Kevin P. TI Potential to Detect Hydrogen Concentration Gradients with Palladium Infused Mesoporous-Titania on D-Shaped Optical Fiber SO ACS SENSORS LA English DT Article DE Rayleigh backscatter; mesoporous film; palladium nanoparticles; refractive index engineering; optical fiber sensing; hydrogen sensing; gradient sensing; distributed sensing ID SURFACE-PLASMON RESONANCE; OXIDE THIN-FILMS; GAS SENSORS; METAL; CHEMIRESISTORS; GRATINGS AB A distributed sensing capable high temperature D-shaped optical fiber modified with a palladium nanoparticle sensitized mesoporous (similar to 5 nm) TiO2 film, is demonstrated. The refractive index of the TiO2 film was reduced using block copolymer templating in order to realize a mesoporous matrix, accommodating integration with optical fiber. The constructed sensor was analyzed by performing direct transmission loss measurements, and by analyzing the behavior of an integrated fiber Bragg grating. The inscribed grating should reveal whether the refractive index of the composite film experiences changes upon exposure to hydrogen. In addition, with frequency domain reflectometry the distributed sensing potential of the developed sensor for hydrogen concentrations of up to 10% is examined. The results show the possibility of detecting chemical gradients with sub-cm resolution at temperatures greater than 500 degrees C. C1 [Poole, Zsolt L.; Yan, Aidong; Chen, Kevin P.] Univ Pittsburgh, Dept Elect & Comp Engn, Pittsburgh, PA 15261 USA. [Poole, Zsolt L.; Ohodnicki, Paul R.] Natl Energy Technol Lab, 626 Cochrans Mill Rd, Pittsburgh, PA 15236 USA. [Lin, Yuankun] Univ North Texas, Dept Phys, Denton, TX 76203 USA. RP Poole, ZL (reprint author), Univ Pittsburgh, Dept Elect & Comp Engn, Pittsburgh, PA 15261 USA.; Poole, ZL (reprint author), Natl Energy Technol Lab, 626 Cochrans Mill Rd, Pittsburgh, PA 15236 USA. EM zsoltpoole@netl.doe.gov FU National Science Foundation [CMMI-1054652, CMMI-1300273]; Department of Energy [DE-FE0003859]; agency of the United States Government FX This work was supported by the National Science Foundation (CMMI-1054652, and CMMI-1300273) and the Department of Energy (DE-FE0003859). This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. NR 32 TC 0 Z9 0 U1 5 U2 5 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2379-3694 J9 ACS SENSORS JI ACS Sens. PD JAN PY 2017 VL 2 IS 1 BP 87 EP 91 DI 10.1021/acssensors.6b00583 PG 5 WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology SC Chemistry; Science & Technology - Other Topics GA EJ3CF UT WOS:000393088300012 ER PT J AU Ji, XY Page, RL Chaudhuri, S Liu, WJ Yu, SY Mohney, SE Badding, JV Gopalan, V AF Ji, Xiaoyu Page, Ryan L. Chaudhuri, Subhasis Liu, Wenjun Yu, Shih-Ying Mohney, Suzanne E. Badding, John V. Gopalan, Venkatraman TI Single-Crystal Germanium Core Optoelectronic Fibers SO ADVANCED OPTICAL MATERIALS LA English DT Article ID MICROSTRUCTURED OPTICAL-FIBERS; GE PHOTODETECTORS; DRIFT MOBILITIES; LIGHT-EMISSION; SILICON; SEMICONDUCTORS AB Synthesis and fabrication of high-quality, small-core single-crystal germanium fibers that are photosensitive at the near-infrared and have low optical losses approximate to 1 dB cm(-1) at 2 mu m are reported. These fibers have potential applications in fiber-based spectroscopic imaging, nonlinear optical devices, and photo-detection at the telecommunication wavelengths. C1 [Ji, Xiaoyu; Page, Ryan L.; Yu, Shih-Ying; Mohney, Suzanne E.; Badding, John V.; Gopalan, Venkatraman] Penn State Univ, Mat Res Inst, Dept Mat Sci & Engn, University Pk, PA 16802 USA. [Chaudhuri, Subhasis; Badding, John V.] Penn State Univ, Dept Chem, University Pk, PA 16802 USA. [Liu, Wenjun] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Badding, John V.] Penn State Univ, Dept Phys, 104 Davey Lab, University Pk, PA 16802 USA. [Page, Ryan L.] Cornell Univ, Dept Mat Sci & Engn, Ithaca, NY 14850 USA. RP Badding, JV; Gopalan, V (reprint author), Penn State Univ, Mat Res Inst, Dept Mat Sci & Engn, University Pk, PA 16802 USA.; Badding, JV (reprint author), Penn State Univ, Dept Chem, University Pk, PA 16802 USA.; Badding, JV (reprint author), Penn State Univ, Dept Phys, 104 Davey Lab, University Pk, PA 16802 USA. EM jbadding@chem.psu.edu; vxg8@psu.edu FU Penn State Materials Research Science and Engineering Center for Nanoscale Science [DMR 1420620]; National Science Foundation [DMR 1460920]; Research Experiences for Undergraduates (REU); DAPRA PULSE [1550650]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX The authors acknowledge primary financial support from the Penn State Materials Research Science and Engineering Center for Nanoscale Science, Grant No. DMR 1420620, and R. Page also acknowledges funding support from National Science Foundation Grant No. DMR 1460920 for Research Experiences for Undergraduates (REU). S. Chaudhuri acknowledges funding from DAPRA PULSE (1550650, MOD5). Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. X. Ji and V. Gopalan would like to thank beamline 34-ID-E at the Advanced Photon Source for providing the facilities for diffraction experiments. X. Ji would also like to thank Dr. Ke Wang for help in the TEM characterization, Dr. Katherine Crispin for performing the EPMA measurements, Yuanxia Zheng for help in the electrical measurement, and Hiu Yan Cheng and Stephen Aro for helpful discussions. NR 37 TC 0 Z9 0 U1 3 U2 3 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 2195-1071 J9 ADV OPT MATER JI Adv. Opt. Mater. PD JAN PY 2017 VL 5 IS 1 DI 10.1002/adom.201600592 PG 7 WC Materials Science, Multidisciplinary; Optics SC Materials Science; Optics GA EJ4RD UT WOS:000393203600005 ER PT J AU Heinemann, J Noon, B Willems, D Budeski, K Bothner, B AF Heinemann, Joshua Noon, Brigit Willems, Daniel Budeski, Katherine Bothner, Brian TI Analysis of raw biofluids by mass spectrometry using microfluidic diffusion-based separation SO ANALYTICAL METHODS LA English DT Article ID ELECTROSPRAY-IONIZATION; SULFHYDRYL COMPOUNDS; ENERGY-METABOLISM; OSCILLATIONS; GLUTATHIONE; METABOLOMICS; DISEASE; CELLS AB Elucidation and monitoring of biomarkers continues to expand because of their medical value and potential to reduce healthcare costs. For example, biomarkers are used extensively to track physiology associated with drug addiction, disease progression, aging, and industrial processes. While longitudinal analyses are of great value from a biological or healthcare perspective, the cost associated with replicate analyses is preventing the expansion of frequent routine testing. Frequent testing could deepen our understanding of disease emergence and aid adoption of personalized healthcare. To address this need, we have developed a system for measuring metabolite abundance from raw biofluids. Using a metabolite extraction chip (MEC), based upon diffusive extraction of small molecules and metabolites from biofluids using microfluidics, we show that biologically relevant markers can be measured in blood and urine. Previously it was shown that the MEC could be used to track metabolic changes in real-time. We now demonstrate that the device can be adapted to high-throughput screening using standard liquid chromatography mass spectrometry instrumentation (LCMS). The results provide insight into the sensitivity of the system and its application for the analysis of human biofluids. Quantitative analysis of clinical predictors including nicotine, caffeine, and glutathione are described. C1 [Heinemann, Joshua; Noon, Brigit; Willems, Daniel; Budeski, Katherine; Bothner, Brian] Montana State Univ, Dept Chem & Biochem, Bozeman, MT 59717 USA. [Heinemann, Joshua] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Heinemann, Joshua] Joint Bioenergy Inst, Emeryville, CA 94608 USA. RP Bothner, B (reprint author), Montana State Univ, Dept Chem & Biochem, Bozeman, MT 59717 USA. EM bbothner@montana.edu FU Murdock Charitable Trust; National Science Foundation [MCB 1022481]; National Institutes of Health (NIGMS) [P20GM103474]; Montana INBRE FX The proteomics, metabolomics, and mass spectrometry facility at MSU receives support from the Murdock Charitable Trust. The project benefited from support by the Office or the Vice-President for Research and Economic Development at MSU, the National Science Foundation MCB 1022481. KB and BN were supported by Montana INBRE which is supported the National Institutes of Health (NIGMS) under Award Number P20GM103474. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health. NR 40 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 1759-9660 EI 1759-9679 J9 ANAL METHODS-UK JI Anal. Methods PY 2017 VL 9 IS 3 BP 385 EP 392 DI 10.1039/c6ay02827f PG 8 WC Chemistry, Analytical; Food Science & Technology; Spectroscopy SC Chemistry; Food Science & Technology; Spectroscopy GA EJ3HE UT WOS:000393102400003 ER PT J AU Masini, A Comastri, A Puccetti, S Balokovic, M Gandhi, P Guainazzi, M Bauer, FE Boggs, SE Boorman, PG Brightman, M Christensen, FE Craig, WW Farrah, D Hailey, CJ Harrison, FA Koss, MJ LaMassa, SM Ricci, C Stern, D Walton, DJ Zhang, WW AF Masini, A. Comastri, A. Puccetti, S. Balokovic, M. Gandhi, P. Guainazzi, M. Bauer, F. E. Boggs, S. E. Boorman, P. G. Brightman, M. Christensen, F. E. Craig, W. W. Farrah, D. Hailey, C. J. Harrison, F. A. Koss, M. J. LaMassa, S. M. Ricci, C. Stern, D. Walton, D. J. Zhang, W. W. TI The Phoenix galaxy as seen by NuSTAR SO ASTRONOMY & ASTROPHYSICS LA English DT Article DE galaxies: active; galaxies: Seyfert; X-rays: galaxies ID ACTIVE GALACTIC NUCLEI; X-RAY-EMISSION; SEYFERT 2 GALAXIES; XMM-NEWTON; AGN; REFLECTION; VARIABILITY; ABSORPTION; MRK-1210; MISSION AB Aims. We study the long-term variability of the well-known Seyfert 2 galaxy Mrk 1210 (also known as UGC4203, or the Phoenix galaxy). Methods. The source was observed by many X-ray facilities in the last 20 yr. Here we present a NuSTAR observation and put the results in the context of previously published observations. Results. NuSTAR observed Mrk 1210 in 2012 for 15.4 ks. The source showed Compton-thin obscuration similar to that observed by Chandra, Suzaku, BeppoSAX and XMM-Newton over the past two decades, but different from the first observation by ASCA in 1995, in which the active nucleus was caught in a low flux state or was obscured by Compton-thick matter with a reflection-dominated spectrum. Thanks to the high-quality hard X-ray spectrum obtained with NuSTAR and exploiting the long-term spectral coverage spanning 16.9 yr, we can precisely disentangle the transmission and reflection components and put constraints on both the intrinsic long-term variability and hidden nucleus scenarios. In the former case, the distance between the reflector and the source must be at least similar to 2 pc, while in the latter the eclipsing cloud may be identified with a water maser-emitting clump. C1 [Masini, A.; Comastri, A.] INAF, Osservatorio Astron Bologna, Via Ranzani 1, I-40127 Bologna, Italy. [Masini, A.] Univ Bologna, Dipartimento Fis & Astron DIFA, Viale Berti Pichat 6-2, I-40127 Bologna, Italy. [Puccetti, S.] ASDC ASI, Via Politecn, I-00133 Rome, Italy. [Puccetti, S.] INAF, Osservatorio Astron Roma, Via Frascati 33, I-00040 Monte Porzio Catone, Italy. [Balokovic, M.; Brightman, M.; Harrison, F. A.] CALTECH, Cahill Ctr Astron & Astrophys, Pasadena, CA 91125 USA. [Gandhi, P.] Univ Durham, Dept Phys, Ctr Extragalact Astron, Durham DH1 3LE, England. [Gandhi, P.] Univ Southampton, Sch Phys & Astron, Southampton SO17 1BJ, Hants, England. [Guainazzi, M.] Inst Space & Astronaut Sci JAXA, 3-1-1 Yoshinodai, Sagamihara, Kanagawa 2525252, Japan. [Guainazzi, M.] European Space Astron Ctr ESA, POB 78, Madrid 28691, Spain. [Bauer, F. E.; Ricci, C.] Pontificia Univ Catolica Chile, Fac Fis, Inst Astrofis, Casilla 306, Santiago 22, Chile. [Bauer, F. E.] Pontificia Univ Catolica Chile, Fac Fis, Ctr Astroingn, Casilla 306, Santiago 22, Chile. [Bauer, F. E.] Millennium Inst Astrophys MAS, Nuncio Monsenor Sotero Sanz 100, Santiago, Chile. [Bauer, F. E.; Ricci, C.] Space Sci Inst, 4750 Walnut St,Suite 205, Boulder, CO 80301 USA. [Boggs, S. E.; Craig, W. W.] EMBIGGEN Anillo, Concepcion, Chile. [Christensen, F. E.] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. [Craig, W. W.] Tech Univ Denmark, DTU Space Natl Space Inst, Elektrovej 327, DK-2800 Lyngby, Denmark. [Farrah, D.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Hailey, C. J.] Virginia Tech, Dept Phys, Blacksburg, VA 24061 USA. [Koss, M. J.] Columbia Univ, Columbia Astrophys Lab, New York, NY 10027 USA. [LaMassa, S. M.] ETH, Dept Phys, Inst Astron, Wolfgang Pauli Str 27, CH-8093 Zurich, Switzerland. [Stern, D.; Walton, D. J.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. [Walton, D. J.] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA. [Zhang, W. W.] CALTECH, Space Radiat Lab, Pasadena, CA 91125 USA. RP Masini, A (reprint author), INAF, Osservatorio Astron Bologna, Via Ranzani 1, I-40127 Bologna, Italy.; Masini, A (reprint author), Univ Bologna, Dipartimento Fis & Astron DIFA, Viale Berti Pichat 6-2, I-40127 Bologna, Italy. EM alberto.masini4@unibo.it FU NASA [NNG08FD60C]; National Aeronautics and Space Administration; ASI/INAF [I/037/12/0-011/13]; NASA Headquarters under the NASA Earth and Space Science Fellowship Program [NNX14AQ07H]; STFC [ST/J003697/2]; NASA NuSTAR A01 Award [NNX15AV27G]; CONICYT-Chile [Basal-CATA PFB-06/2007]; FONDECYT [1141218]; "EMBIGGEN" Anillo [ACT1101]; China-CONICYT fund; Ministry of Economy, Development; Tourism's Millennium Science Initiative [IC120009] FX We thank the anonymous referee for useful suggestions that helped to improve the paper. This work was supported under NASA Contract NNG08FD60C, and it made use of data from the NuSTAR mission, a project led by the California Institute of Technology, managed by the Jet Propulsion Laboratory, and funded by the National Aeronautics and Space Administration. We thank the NuSTAR Operations, Software, and Calibration teams for support with the execution and analysis of these observations. This research made use of the NuSTAR Data Analysis Software (NuSTARDAS) jointly developed by the ASI Science Data Center (ASDC, Italy) and the California Institute of Technology (USA). This research has also made use of data obtained from the Chandra Data Archive and the Chandra Source Catalog, and software provided by the Chandra X-ray Center (CXC). A.M., A.C., and S.P. acknowledge support from the ASI/INAF grant I/037/12/0-011/13. M.B. acknowledges support from NASA Headquarters under the NASA Earth and Space Science Fellowship Program, grant NNX14AQ07H. P.G. and P.B. thank STFC for support (grant ST/J003697/2). S.L.M. is supported by an appointment to the NASA Postdoctoral Program at the NASA Goddard Space Flight Center, administered by Universities Space Research Association under contract with NASA. We acknowledge support from NASA NuSTAR A01 Award NNX15AV27G (F.E.B.), CONICYT-Chile grants Basal-CATA PFB-06/2007 (F.E.B., C.R.), FONDECYT Regular 1141218 (F.E.B., C.R.), "EMBIGGEN" Anillo ACT1101 (F.E.B., C.R.), the China-CONICYT fund (C.R.), and the Ministry of Economy, Development, and Tourism's Millennium Science Initiative through grant IC120009, awarded to The Millennium Institute of Astrophysics, MAS (F.E.B.). NR 40 TC 0 Z9 0 U1 4 U2 4 PU EDP SCIENCES S A PI LES ULIS CEDEX A PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A, FRANCE SN 1432-0746 J9 ASTRON ASTROPHYS JI Astron. Astrophys. PD JAN PY 2017 VL 597 AR A100 DI 10.1051/0004-6361/201629444 PG 9 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EI3LS UT WOS:000392392900116 ER PT J AU Paris, I Petitjean, P Ross, NP Myers, AD Aubourg, E Streblyanska, A Bailey, S Armengaud, E Palanque-Delabrouille, N Yeche, C Hamann, F Strauss, MA Albareti, FD Bovy, J Bizyaev, D Brandt, WN Brusa, M Buchner, J Comparat, J Croft, RAC Dwelly, T Fan, XH Font-Ribera, A Ge, J Georgakakis, A Hall, PB Jiang, LH Kinemuchi, K Malanushenko, E Malanushenko, V McMahon, RG Menzel, ML Merloni, A Nandra, K Noterdaeme, P Oravetz, D Pan, KK Pieri, MM Prada, F Salvato, M Schlegel, DJ Schneider, DP Simmons, A Viel, M Weinberg, DH Zhu, L AF Paris, Isabelle Petitjean, Patrick Ross, Nicholas P. Myers, Adam D. Aubourg, Eric Streblyanska, Alina Bailey, Stephen Armengaud, Eric Palanque-Delabrouille, Nathalie Yeche, Christophe Hamann, Fred Strauss, Michael A. Albareti, Franco D. Bovy, Jo Bizyaev, Dmitry Brandt, W. Niel Brusa, Marcella Buchner, Johannes Comparat, Johan Croft, Rupert A. C. Dwelly, Tom Fan, Xiaohui Font-Ribera, Andreu Ge, Jian Georgakakis, Antonis Hall, Patrick B. Jiang, Linhua Kinemuchi, Karen Malanushenko, Elena Malanushenko, Viktor McMahon, Richard G. Menzel, Marie-Luise Merloni, Andrea Nandra, Kirpal Noterdaeme, Pasquier Oravetz, Daniel Pan, Kaike Pieri, Matthew M. Prada, Francisco Salvato, Mara Schlegel, David J. Schneider, Donald P. Simmons, Audrey Viel, Matteo Weinberg, David H. Zhu, Liu TI The Sloan Digital Sky Survey Quasar Catalog: Twelfth data release SO ASTRONOMY & ASTROPHYSICS LA English DT Article DE catalogs; surveys; quasars: general ID OSCILLATION SPECTROSCOPIC SURVEY; BROAD ABSORPTION-LINE; BARYON ACOUSTIC-OSCILLATIONS; EFFICIENT PHOTOMETRIC SELECTION; INTERMEDIATE-REDSHIFT QUASARS; INFRARED-SURVEY-EXPLORER; 10TH DATA RELEASE; 9TH DATA RELEASE; SDSS-III; LUMINOSITY FUNCTION AB We present the Data Release 12 Quasar catalog (DR12Q) from the Baryon Oscillation Spectroscopic Survey (BOSS) of the Sloan Digital Sky Survey III. This catalog includes all SDSS-III /BOSS objects that were spectroscopically targeted as quasar candidates during the full survey and that are confirmed as quasars via visual inspection of the spectra, have luminosities Mi[z = 2] < -20.5 (in a Lambda CDM cosmology with H-0 = 70 km s (1) Mpc (1), Omega(M) = 0 : 3, and Omega(A) = 0.7), and either display at least one emission line with a full width at half maximum (FWHM) larger than 500 km s (1) or, if not, have interesting /complex absorption features. The catalog also includes previously known quasars (mostly from SDSS-I and II) that were reobserved by BOSS. The catalog contains 297 301 quasars (272 026 are new discoveries since the beginning of SDSSIII) detected over 9376 deg(2) with robust identification and redshift measured by a combination of principal component eigenspectra. The number of quasars with z > 2.15 (184 101, of which 167 742 are new discoveries) is about an order of magnitude greater than the number of z > 2 : 15 quasars known prior to BOSS. Redshifts and FWHMs are provided for the strongest emission lines (C iv, C III], Mg II). The catalog identifies 29 580 broad absorption line quasars and lists their characteristics. For each object, the catalog presents five-band (u, g, r, i, z) CCD-based photometry with typical accuracy of 0.03 mag together with some information on the optical morphology and the selection criteria. When available, the catalog also provides information on the optical variability of quasars using SDSS and Palomar Transient Factory multi-epoch photometry. The catalog also contains X-ray, ultraviolet, near-infrared, and radio emission properties of the quasars, when available, from other large-area surveys. The calibrated digital spectra, covering the wavelength region 3600-10 500 a at a spectral resolution in the range 1300 < R < 2500, can be retrieved from the SDSS Catalog Archive Server. We also provide a supplemental list of an additional 4841 quasars that have been identified serendipitously outside of the superset defined to derive the main quasar catalog. C1 [Paris, Isabelle] INAF, Osservatorio Astron Trieste, Via GB Tiepolo 11, I-34131 Trieste, Italy. [Paris, Isabelle; Pieri, Matthew M.] Aix Marseille Univ, LAM, CNRS, UMR 7326, F-13388 Marseille, France. [Petitjean, Patrick; Noterdaeme, Pasquier] UPMC CNRS, UMR 7095, Inst Astrophys Paris, F-75014 Paris, France. [Ross, Nicholas P.] Drexel Univ, Dept Phys, 3141 Chestnut St, Philadelphia, PA 19104 USA. [Ross, Nicholas P.] Univ Edinburgh, Royal Observ, SUPA, Inst Astron, Edinburgh EH9 3HJ, Midlothian, Scotland. [Myers, Adam D.] Univ Wyoming, Dept Phys & Astron, Laramie, WY 82071 USA. [Myers, Adam D.] Max Planck Inst Astron, Konigstuhl 17, D-69117 Heidelberg, Germany. [Aubourg, Eric] Univ Paris Diderot, Sorbonne Paris Cite, Observat Paris, APC,Astroparticule & Cosmol,CNRS IN2P3,CEA Irfu, 10 Rue Alice Domon & Leonie Duquet, F-75205 Paris 13, France. [Streblyanska, Alina] IAC, Tenerife 38200, Spain. [Streblyanska, Alina] ULL, Dept Astrofis, Tenerife 38206, Spain. [Bailey, Stephen] Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. [Armengaud, Eric; Palanque-Delabrouille, Nathalie; Yeche, Christophe] CEA, Ctr Saclay, Irfu SPP, F-91191 Gif Sur Yvette, France. [Hamann, Fred] Univ Florida, Dept Astron, Gainesville, FL 32611 USA. [Strauss, Michael A.] Princeton Univ Observ, Peyton Hall, Princeton, NJ 08544 USA. [Albareti, Franco D.] Univ Autonoma Madrid, UAM CSIC, Inst Fis Teor, E-28049 Madrid, Spain. [Bovy, Jo] Univ Toronto, Dept Astron & Astrophys, 50 St George St, Toronto, ON M5S 3H4, Canada. [Bizyaev, Dmitry; Kinemuchi, Karen; Malanushenko, Elena; Malanushenko, Viktor; Oravetz, Daniel; Pan, Kaike; Simmons, Audrey] Apache Point Observ, POB 59, Sunspot, NM 88349 USA. [Bizyaev, Dmitry; Kinemuchi, Karen; Malanushenko, Elena; Malanushenko, Viktor; Oravetz, Daniel; Pan, Kaike; Simmons, Audrey] Mexico State Univ, POB 59, Sunspot, NM 88349 USA. [Bizyaev, Dmitry] Moscow MV Lomonosov State Univ, Sternberg Astron Inst, Moscow, Russia. [Brandt, W. Niel] Penn State Univ, Dept Astron & Astrophys, University Pk, PA 16802 USA. [Brandt, W. Niel] Penn State Univ, Inst Gravitat & Cosmos, University Pk, PA 16802 USA. [Brandt, W. Niel] Penn State Univ, Dept Phys, 104 Davey Lab, University Pk, PA 16802 USA. [Brusa, Marcella] Univ Bologna, Dipartimento Fis & Astron, Viale Berti Pichat 6-2, I-40127 Bologna, Italy. [Brusa, Marcella] INAF, Osservatorio Astron Bologna, Via Ranzani 1, I-40127 Bologna, Italy. [Buchner, Johannes; Dwelly, Tom; Georgakakis, Antonis; Menzel, Marie-Luise; Merloni, Andrea; Nandra, Kirpal] Max Planck Inst Extraterr Phys, Giessenbach Str 1, D-85741 Garching, Germany. [Croft, Rupert A. C.] Carnegie Mellon Univ, Dept Phys, McWilliams Ctr Cosmol, Pittsburgh, PA 15213 USA. [Fan, Xiaohui] Univ Arizona, Steward Observ, Tucson, AZ 85750 USA. [Hall, Patrick B.] York Univ, Dept Phys & Astron, 4700 Keele St, Toronto, ON M3J 1P3, Canada. [Jiang, Linhua] Peking Univ, Kavli Inst Astron & Astrophys, Beijing 100871, Peoples R China. [McMahon, Richard G.] Univ Cambridge, Inst Astron, Madingley Rd, Cambridge CB3 0HA, England. [McMahon, Richard G.] Univ Cambridge, Kavli Inst Cosmol, Madingley Rd, Cambridge CB3 0HA, England. [Prada, Francisco] UAM CSIC, Campus Int Excellence, Madrid 28049, Spain. [Viel, Matteo] CSIC, Inst Astrofis Andalucia, Granada 18080, Spain. [Weinberg, David H.] INFN Natl Inst Nucl Phys, Via Valerio 2, I-34127 Trieste, Italy. [Zhu, Liu] Ohio State Univ, Dept Astron & CCAPP, Columbus, OH 43201 USA. RP Paris, I (reprint author), INAF, Osservatorio Astron Trieste, Via GB Tiepolo 11, I-34131 Trieste, Italy.; Paris, I (reprint author), Aix Marseille Univ, LAM, CNRS, UMR 7326, F-13388 Marseille, France. EM isabelle.paris@lam.fr OI Georgakakis, Antonis/0000-0002-3514-2442 FU PRIN INAF; "Investissements d'Avenir" French Government [ANR-11-IDEX-0001-02]; Agence Nationale de la Recherche [ANR-08-BLAN-0222, ANR-12-BS05-0015]; NASA ADAP [NNX12AE38G]; NSF [1211112, 1515404, AST-1516784]; Alfred P. Sloan Foundation; National Science Foundation; US Department of Energy Office of Science; University of Arizona; Brazilian Participation Group; Brookhaven National Laboratory; Carnegie Mellon University; University of Florida; French Participation Group; German Participation Group; Harvard University; Instituto de Astrofisica de Canarias; Michigan State/Notre Dame/JINA Participation Group; Johns Hopkins University; Lawrence Berkeley National Laboratory; Max Planck Institute for Astrophysics; Max Planck Institute for Extraterrestrial Physics; New Mexico State University; New York University; Ohio State University; Pennsylvania State University; University of Portsmouth; Princeton University; Spanish Participation Group; University of Tokyo; University of Utah; Vanderbilt University; University of Virginia; University of Washington; Yale University; National Aeronautics and Space Administration; Office of Science of the US Department of Energy [DE-AC02-05CH11231] FX I.P. was supported by PRIN INAF 2012 "The X-Shooter sample of 100 quasar spectra at z-3.5:Digging into cosmology and galaxy evolution with quasar absorption lines". This work has been carried out thanks to the support of the A*MIDEX project (ANR-11-IDEX-0001-02) funded by the "Investissements d'Avenir" French Government program, managed by the French National Research Agency (ANR). The French Participation Group to SDSS-III was supported by the Agence Nationale de la Recherche under contracts ANR-08-BLAN-0222 and ANR-12-BS05-0015. A.D.M was partially supported by NASA ADAP award NNX12AE38G and by NSF awards 1211112 and 1515404. W.N.B. was supported by NSF grant AST-1516784. I.P. thanks S. Twain, D. Hoff, D. Dintei and Brian A. J. Richardson for their inspiring contribution to this work. Funding for SDSS-III has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Science Foundation, and the US Department of Energy Office of Science. The SDSS-III web site is http://www.sdss3.org/. SDSS-III is managed by the Astrophysical Research Consortium for the Participating Institutions of the SDSS-III Collaboration including the University of Arizona, the Brazilian Participation Group, Brookhaven National Laboratory, Carnegie Mellon University, University of Florida, the French Participation Group, the German Participation Group, Harvard University, the Instituto de Astrofisica de Canarias, the Michigan State/Notre Dame/JINA Participation Group, Johns Hopkins University, Lawrence Berkeley National Laboratory, Max Planck Institute for Astrophysics, Max Planck Institute for Extraterrestrial Physics, New Mexico State University, New York University, Ohio State University, Pennsylvania State University, University of Portsmouth, Princeton University, the Spanish Participation Group, University of Tokyo, University of Utah, Vanderbilt University, University of Virginia, University of Washington, and Yale University. AllWISE makes use of data from WISE, which is a joint project of the University of California, Los Angeles, and the Jet Propulsion Laboratory/California Institute of Technology, and NEOWISE, which is a project of the Jet Propulsion Laboratory/California Institute of Technology. WISE and NEOWISE are funded by the National Aeronautics and Space Administration. 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 US Department of Energy under Contract No. DE-AC02-05CH11231. NR 98 TC 3 Z9 3 U1 2 U2 2 PU EDP SCIENCES S A PI LES ULIS CEDEX A PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A, FRANCE SN 1432-0746 J9 ASTRON ASTROPHYS JI Astron. Astrophys. PD JAN PY 2017 VL 597 AR A79 DI 10.1051/0004-6361/201527999 PG 25 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA EI3LS UT WOS:000392392900025 ER EF